 

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


          programm execution  on    05/12/2025    at   15:17:58

          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  2.48833236663765  2.82910001964896
                    2  2.54406107368796  2.89246056116057


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

          POTFMTINP =  7

 SCF-start data created by xband  Tue Nov 25 10:09:06 CET 2025                   

          radial mesh parameters:

          IM    JRMT   R(JRMT)    RMT      JRWS    RWS       DX
           1    714   2.44863   2.48833    721   2.82910   0.020632596
           2    714   2.50293   2.54406    721   2.89246   0.020663358

          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 2.8291  1   4                     1    1   1
                                               1 Al     3 0.50
                                               2 Ti     4 0.02
                                               3 V      5 0.20
                                               4 Cr     6 0.28
     2   4   2     0    0    0 2.8925  1   3                     2    1   2
                                               5 Ti     4 0.47
                                               6 V      5 0.30
                                               7 Cr     6 0.23
   average                     2.8611          total    9.02

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



   number of atomic types  (NT):   7

   type TXTT   NL VAL COR mesh    RMT     RWS   NAT  CONC  on sites
     1  Al      4   3  10   1   2.4883  2.8291   1  0.500   1
     2  Ti_1    4   4  18   1   2.4883  2.8291   1  0.020   1
     3  V_1     4   5  18   1   2.4883  2.8291   1  0.200   1
     4  Cr_1    4   6  18   1   2.4883  2.8291   1  0.280   1
     5  Ti_2    4   4  18   2   2.5441  2.8925   1  0.470   2
     6  V_2     4   5  18   2   2.5441  2.8925   1  0.300   2
     7  Cr_2    4   6  18   2   2.5441  2.8925   1  0.230   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_eta1.0_concNaN.pot
  


 *******************************************************************************
                            parameters for SCF-cycle
 *******************************************************************************
          pot-file  :  AlTiVCr_eta1.0_concNaN.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          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       :     -0.0425      0.0054      0.0000
     type  2 Ti_1     :      0.2188      0.2667      0.0000
     type  3 V_1      :      0.1231      0.1710      0.0000
     type  4 Cr_1     :     -0.1945     -0.1466      0.6000
     type  5 Ti_2     :      0.0736      0.1215      0.0000
     type  6 V_2      :     -0.0242      0.0237      0.0000
     type  7 Cr_2     :     -0.3324     -0.2845      0.6000
     sum              :     -0.0958     -0.0000      0.3060

     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  12.99458  -0.00542   0.00000    1  -0.00121   0.00084
       2   721  22  21.73326  -0.26674   0.00000    1  -0.00121   0.00084
       3   721  23  22.82897  -0.17103  -0.00000    1  -0.00121   0.00084
       4   721  24  24.14659   0.14659  -0.00000    1  -0.00121   0.00084
       5   721  22  21.87846  -0.12154  -0.00000    2   0.00121  -0.00084
       6   721  23  22.97632  -0.02368  -0.00000    2   0.00121  -0.00084
       7   721  24  24.28448   0.28448  -0.00000    2   0.00121  -0.00084

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


 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.722270
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.660

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.296103     2     2    core     -
          Al     1  13   2  s  1/2      -6.651692     2     4    core     -
          Al     1  13   2  p  1/2      -3.896845
          Al     1  13   2  p  3/2      -3.864569     6    10    core     -

          Ti     2  22   1  s  1/2    -355.717373     2     2    core     -
          Ti     2  22   2  s  1/2     -38.211414     2     4    core     -
          Ti     2  22   2  p  1/2     -31.768897
          Ti     2  22   2  p  3/2     -31.345814     6    10    core     -
          Ti     2  22   3  s  1/2      -3.473535     2    12    core     -
          Ti     2  22   3  p  1/2      -1.792376
          Ti     2  22   3  p  3/2      -1.744580     6    18    core     -

          V      3  23   1  s  1/2    -392.067938     2     2    core     -
          V      3  23   2  s  1/2     -43.003899     2     4    core     -
          V      3  23   2  p  1/2     -36.129991
          V      3  23   2  p  3/2     -35.609610     6    10    core     -
          V      3  23   3  s  1/2      -3.993744     2    12    core     -
          V      3  23   3  p  1/2      -2.142347
          V      3  23   3  p  3/2      -2.081565     6    18    core     -

          Cr     4  24   1  s  1/2    -429.807652     2     2    core     -
          Cr     4  24   2  s  1/2     -47.595367     2     4    core     -
          Cr     4  24   2  p  1/2     -40.289195
          Cr     4  24   2  p  3/2     -39.655224     6    10    core     -
          Cr     4  24   3  s  1/2      -4.120478     2    12    core     -
          Cr     4  24   3  p  1/2      -2.104718
          Cr     4  24   3  p  3/2      -2.030165     6    18    core     -

          Ti     5  22   1  s  1/2    -355.636838     2     2    core     -
          Ti     5  22   2  s  1/2     -38.130466     2     4    core     -
          Ti     5  22   2  p  1/2     -31.688029
          Ti     5  22   2  p  3/2     -31.264940     6    10    core     -
          Ti     5  22   3  s  1/2      -3.389234     2    12    core     -
          Ti     5  22   3  p  1/2      -1.707740
          Ti     5  22   3  p  3/2      -1.659909     6    18    core     -

          V      6  23   1  s  1/2    -391.986005     2     2    core     -
          V      6  23   2  s  1/2     -42.921603     2     4    core     -
          V      6  23   2  p  1/2     -36.047768
          V      6  23   2  p  3/2     -35.527381     6    10    core     -
          V      6  23   3  s  1/2      -3.908430     2    12    core     -
          V      6  23   3  p  1/2      -2.056639
          V      6  23   3  p  3/2      -1.995807     6    18    core     -

          Cr     7  24   1  s  1/2    -429.732246     2     2    core     -
          Cr     7  24   2  s  1/2     -47.519642     2     4    core     -
          Cr     7  24   2  p  1/2     -40.213535
          Cr     7  24   2  p  3/2     -39.579559     6    10    core     -
          Cr     7  24   3  s  1/2      -4.042061     2    12    core     -
          Cr     7  24   3  p  1/2      -2.025862
          Cr     7  24   3  p  3/2      -1.951248     6    18    core     -



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



 *******************************************************************************
          Fermi energy fixed by <SCFINITPOT>
          EFERMI =   0.760111 Ry    using DOS
          DOS written to file  AlTiVCr_eta1.0_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      =     7
     NVT      =     7      NVTMAX  =     7
     NFT      =     7      NFTMAX  =     7
     NVFT     =     7      NVFTMAX =     7


  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29610265      -345264.307    -0.997
   1   1s1/2  1/2  -1   1    -109.29610265       345264.307     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.65169186       -23311.291    -1.000
   1   2s1/2  1/2  -1   1      -6.65169186        23311.291     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.86456883        -3538.628    -1.000
   1   2p3/2 -1/2  -2   1      -3.86456883        -1179.543    -0.333
   1   2p1/2 -1/2   1   4      -3.89684507        -5996.525     0.333
   1   2p3/2  1/2  -2   1      -3.86456883         1179.543     0.333
   1   2p1/2  1/2   1   1      -3.89684507         5996.525    -0.333
   1   2p3/2  3/2  -2   1      -3.86456883         3538.628     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    -355.71737321     -1761376.157    -0.992
   2   1s1/2  1/2  -1   1    -355.71737321      1761376.157     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.21141384      -154136.931    -0.999
   2   2s1/2  1/2  -1   1     -38.21141384       154136.931     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.34581389       -25850.542    -0.998
   2   2p3/2 -1/2  -2   1     -31.34581389        -8616.847    -0.333
   2   2p1/2 -1/2   1   4     -31.76889700       -45075.395     0.332
   2   2p3/2  1/2  -2   1     -31.34581389         8616.847     0.333
   2   2p1/2  1/2   1   1     -31.76889700        45075.395    -0.332
   2   2p3/2  3/2  -2   1     -31.34581389        25850.542     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.47353528       -21126.628    -1.000
   2   3s1/2  1/2  -1   1      -3.47353528        21126.628     1.000
                                                      0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.74458002        -2947.904    -1.000
   2   3p3/2 -1/2  -2   1      -1.74458002         -982.635    -0.333
   2   3p1/2 -1/2   1   4      -1.79237639        -5155.136     0.333
   2   3p3/2  1/2  -2   1      -1.74458002          982.635     0.333
   2   3p1/2  1/2   1   1      -1.79237639         5155.136    -0.333
   2   3p3/2  3/2  -2   1      -1.74458002         2947.904     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   8    -392.06793754     -2023761.246    -0.991
   3   1s1/2  1/2  -1   1    -392.06793754      2023761.246     0.991
                                                      0.000     0.000

   3   2s1/2 -1/2  -1   7     -43.00389886      -180158.530    -0.998
   3   2s1/2  1/2  -1   1     -43.00389886       180158.530     0.998
                                                      0.000    -0.000

   3   2p3/2 -3/2  -2   9     -35.60961018       -30280.036    -0.998
   3   2p3/2 -1/2  -2   1     -35.60961018       -10093.345    -0.333
   3   2p1/2 -1/2   1   4     -36.12999086       -53020.719     0.332
   3   2p3/2  1/2  -2   1     -35.60961018        10093.345     0.333
   3   2p1/2  1/2   1   1     -36.12999086        53020.719    -0.332
   3   2p3/2  3/2  -2   1     -35.60961018        30280.036     0.998
                                                      0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.99374418       -25212.838    -1.000
   3   3s1/2  1/2  -1   1      -3.99374418        25212.838     1.000
                                                     -0.000     0.000

   3   3p3/2 -3/2  -2  13      -2.08156452        -3561.888    -1.000
   3   3p3/2 -1/2  -2   1      -2.08156452        -1187.296    -0.333
   3   3p1/2 -1/2   1   4      -2.14234728        -6257.751     0.333
   3   3p3/2  1/2  -2   1      -2.08156452         1187.296     0.333
   3   3p1/2  1/2   1   1      -2.14234728         6257.751    -0.333
   3   3p3/2  3/2  -2   1      -2.08156452         3561.888     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    -429.80752148     -2312263.129    -0.990
   4   1s1/2  1/2  -1   2    -429.80778312      2312259.804     0.990
                                                     -3.325     0.000

   4   2s1/2 -1/2  -1   7     -47.58714888      -209199.203    -0.998
   4   2s1/2  1/2  -1   3     -47.60358744       209109.557     0.998
                                                    -89.646     0.000

   4   2p3/2 -3/2  -2   9     -39.64874543       -35211.529    -0.998
   4   2p3/2 -1/2  -2   4     -39.65300792       -11539.535    -0.350
   4   2p1/2 -1/2   1   5     -40.29136606       -62101.765     0.349
   4   2p3/2  1/2  -2   3     -39.65732675        11941.847     0.315
   4   2p1/2  1/2   1   3     -40.28714018        61714.843    -0.313
   4   2p3/2  3/2  -2   3     -39.66170425        35196.368     0.998
                                                      0.229     0.000

   4   3s1/2 -1/2  -1  11      -4.10102361       -29416.583    -1.000
   4   3s1/2  1/2  -1   3      -4.13993416        29451.912     1.000
                                                     35.329    -0.000

   4   3p3/2 -3/2  -2  14      -2.01124018        -4161.578    -1.000
   4   3p3/2 -1/2  -2   4      -2.02033488        -1139.616    -0.666
   4   3p1/2 -1/2   1   5      -2.11457785        -7612.509     0.666
   4   3p3/2  1/2  -2   4      -2.03168384         2407.598    -0.183
   4   3p1/2  1/2   1   4      -2.10317532         6336.309     0.183
   4   3p3/2  3/2  -2   3      -2.04909316         4169.882     1.000
                                                      0.087    -0.000

  ---------------------------------------------------------
                                                    -57.326
                                      (S)           -57.643
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00006386

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.63683818     -1761376.323    -0.992
   5   1s1/2  1/2  -1   1    -355.63683818      1761376.323     0.992
                                                      0.000     0.000

   5   2s1/2 -1/2  -1   8     -38.13046586      -154138.976    -0.999
   5   2s1/2  1/2  -1   1     -38.13046586       154138.976     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.26493973       -25850.905    -0.998
   5   2p3/2 -1/2  -2   1     -31.26493973        -8616.968    -0.333
   5   2p1/2 -1/2   1   4     -31.68802909       -45076.012     0.332
   5   2p3/2  1/2  -2   1     -31.26493973         8616.968     0.333
   5   2p1/2  1/2   1   1     -31.68802909        45076.012    -0.332
   5   2p3/2  3/2  -2   1     -31.26493973        25850.905     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.38923429       -21137.214    -1.000
   5   3s1/2  1/2  -1   1      -3.38923429        21137.214     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  14      -1.65990903        -2948.152    -1.000
   5   3p3/2 -1/2  -2   1      -1.65990903         -982.717    -0.333
   5   3p1/2 -1/2   1   4      -1.70773998        -5155.807     0.333
   5   3p3/2  1/2  -2   1      -1.65990903          982.717     0.333
   5   3p1/2  1/2   1   1      -1.70773998         5155.807    -0.333
   5   3p3/2  3/2  -2   1      -1.65990903         2948.152     1.000
                                                     -0.000    -0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -391.98600515     -2023761.403    -0.991
   6   1s1/2  1/2  -1   1    -391.98600515      2023761.403     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -42.92160341      -180160.419    -0.998
   6   2s1/2  1/2  -1   1     -42.92160341       180160.419     0.998
                                                      0.000     0.000

   6   2p3/2 -3/2  -2   9     -35.52738125       -30280.367    -0.998
   6   2p3/2 -1/2  -2   1     -35.52738125       -10093.456    -0.333
   6   2p1/2 -1/2   1   4     -36.04776792       -53021.282     0.332
   6   2p3/2  1/2  -2   1     -35.52738125        10093.456     0.333
   6   2p1/2  1/2   1   1     -36.04776792        53021.282    -0.332
   6   2p3/2  3/2  -2   1     -35.52738125        30280.367     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.90842992       -25225.071    -1.000
   6   3s1/2  1/2  -1   1      -3.90842992        25225.071     1.000
                                                     -0.000    -0.000

   6   3p3/2 -3/2  -2  14      -1.99580712        -3563.349    -1.000
   6   3p3/2 -1/2  -2   1      -1.99580712        -1187.783    -0.333
   6   3p1/2 -1/2   1   4      -2.05663863        -6260.434     0.333
   6   3p3/2  1/2  -2   1      -1.99580712         1187.783     0.333
   6   3p1/2  1/2   1   1      -2.05663863         6260.434    -0.333
   6   3p3/2  3/2  -2   1      -1.99580712         3563.349     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -429.73211587     -2312263.261    -0.990
   7   1s1/2  1/2  -1   2    -429.73237581      2312259.957     0.990
                                                     -3.303     0.000

   7   2s1/2 -1/2  -1   7     -47.51147675      -209200.629    -0.998
   7   2s1/2  1/2  -1   3     -47.52780916       209111.557     0.998
                                                    -89.071     0.000

   7   2p3/2 -3/2  -2   9     -39.57312196       -35211.778    -0.998
   7   2p3/2 -1/2  -2   4     -39.57735726       -11540.857    -0.350
   7   2p1/2 -1/2   1   5     -40.21569197       -62101.100     0.349
   7   2p3/2  1/2  -2   3     -39.58164819        11940.568     0.315
   7   2p1/2  1/2   1   3     -40.21149339        61716.680    -0.314
   7   2p3/2  3/2  -2   3     -39.58599703        35196.714     0.998
                                                      0.228     0.000

   7   3s1/2 -1/2  -1  11      -4.02272072       -29429.774    -1.000
   7   3s1/2  1/2  -1   3      -4.06140234        29464.724     1.000
                                                     34.950    -0.000

   7   3p3/2 -3/2  -2  15      -1.93243037        -4163.779    -1.000
   7   3p3/2 -1/2  -2   4      -1.94149174        -1140.262    -0.664
   7   3p1/2 -1/2   1   5      -2.03564835        -7616.396     0.664
   7   3p3/2  1/2  -2   4      -1.95279085         2400.216    -0.180
   7   3p1/2  1/2   1   4      -2.02429626         6348.283     0.180
   7   3p3/2  3/2  -2   3      -1.97006972         4172.011     1.000
                                                      0.073    -0.000

  ---------------------------------------------------------
                                                    -57.124
                                      (S)           -57.424
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00005377


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0440344053
                  INT       -0.0440344053     RAT   1.0000000000
 IT   1  spin     DNS        0.0002277714
                  INT        0.0002277714     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000026619
                  INT        0.0000026619     RAT   1.0000000000
 IT   2  charge   DNS       -0.0327357659
                  INT       -0.0327357659     RAT   1.0000000000
 IT   2  spin     DNS        0.0000684492
                  INT        0.0000684492     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000071575
                  INT       -0.0000071575     RAT   1.0000000000
 IT   3  charge   DNS       -0.0399572488
                  INT       -0.0399572488     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000256409
                  INT       -0.0000256409     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000110167
                  INT       -0.0000110167     RAT   1.0000000000
 IT   4  charge   DNS       -0.0742048008
                  INT       -0.0742048008     RAT   1.0000000000
 IT   4  spin     DNS        0.0034025510
                  INT        0.0034025510     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0001376873
                  INT       -0.0001376873     RAT   1.0000000000
 IT   5  charge   DNS       -0.0892646082
                  INT       -0.0892646082     RAT   1.0000000000
 IT   5  spin     DNS        0.0039214795
                  INT        0.0039214795     RAT   1.0000000000
 IT   5  orbital  DNS        0.0000563947
                  INT        0.0000563947     RAT   1.0000000000
 IT   6  charge   DNS       -0.0649163104
                  INT       -0.0649163104     RAT   1.0000000000
 IT   6  spin     DNS        0.0051510594
                  INT        0.0051510594     RAT   1.0000000000
 IT   6  orbital  DNS        0.0001244632
                  INT        0.0001244632     RAT   1.0000000000
 IT   7  charge   DNS       -0.0842449521
                  INT       -0.0842449521     RAT   1.0000000000
 IT   7  spin     DNS       -0.0012963442
                  INT       -0.0012963442     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000353169
                  INT        0.0000353169     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.6269626299
 <SCF>:     TOTDOSEF    33.6342957907  TOTDOSEFX   33.6342957907

 <CHRDNS>:  TOTNOS       8.6269626299  DQ          -0.3930373701
 <CHRDNS>:  TOTDOS      33.6342957907  TOTDOSX     33.6342957907


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.39303737 els.
 E_F CORRECTION      0.01168561
 NEW FERMI ENERGY    0.77179667


  33 E= 0.7718 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1649   1.0574   -0.0013  -0.0010   0.00000  0.00000    -3.31 s      0.00
  p    1.9334   1.6077   -0.0294   0.0005  -0.00028  0.00001    -0.00 ns    -0.00
  d    2.0150   0.3851    0.0174   0.0022   0.00055  0.00002    -0.02 cor   -0.00
  f    0.6049   0.0773   -0.0006   0.0006   0.00015  0.00000   -0.01
 sum   4.7182   3.1275   -0.0138   0.0023   0.00041  0.00004    -3.34 v+c   -3.34
 E_band         1.48227430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7718 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1448   0.6610   -0.0017  -0.0005   0.00000  0.00000    -3.02 s      0.00
  p    1.8097   0.8734   -0.0089   0.0027   0.00030  0.00002     0.00 ns    -0.00
  d    6.9013   5.3545   -0.0413  -0.0070  -0.00354 -0.00005    -0.01 cor   -0.00
  f    0.6628   0.0923    0.0006   0.0008   0.00003  0.00000   -0.01
 sum   9.5186   6.9812   -0.0513  -0.0040  -0.00321 -0.00003    -3.04 v+c   -3.04
 E_band         4.06014978 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7718 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1458   0.7037   -0.0017  -0.0005   0.00000  0.00000    -3.56 s      0.00
  p    1.7954   0.9422   -0.0119   0.0025   0.00025  0.00002     0.00 ns    -0.00
  d    9.5563   6.1078   -0.0728  -0.0101  -0.00460 -0.00012    -0.03 cor   -0.00
  f    0.6384   0.0874    0.0006   0.0007   0.00003  0.00000   -0.01
 sum  12.1359   7.8412   -0.0858  -0.0074  -0.00431 -0.00010    -3.60 v+c   -3.60
 E_band         4.53823736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7718 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1752   0.5857   -0.0032   0.0052   0.00000 -0.00000    28.99 s    -57.64
  p    1.7602   0.7074    0.0060   0.0116   0.00040 -0.00006    -0.20 ns     0.32
  d   11.8179   1.3404    0.8905   0.1183  -0.03802 -0.00252    -1.15 cor  -57.33
  f    0.5000   0.0722    0.0051   0.0009  -0.00000  0.00001   -0.01
 sum  14.2533   2.7057    0.8983   0.1360  -0.03762 -0.00257    27.64 v+c  -29.69
 E_band         1.64008487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7718 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.4857   0.6022   -0.0178   0.0005   0.00000 -0.00000     1.33 s      0.00
  p    1.7807   0.8245    0.0339   0.0058   0.00045  0.00001    -0.03 ns    -0.00
  d   23.4954   3.9808   -0.0135   0.0162  -0.00932  0.00013    -0.02 cor    0.00
  f    0.3148   0.0810    0.0013   0.0007   0.00032  0.00002   -0.01
 sum  26.0766   5.4885    0.0040   0.0231  -0.00854  0.00016     1.26 v+c    1.26
 E_band         3.25862056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7718 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.5047   0.6378   -0.0194   0.0004   0.00000 -0.00000     0.54 s     -0.00
  p    1.8410   0.8740    0.0286   0.0059   0.00044  0.00001    -0.04 ns    -0.00
  d   34.1080   4.8745   -0.5875   0.0091  -0.00547  0.00048     0.10 cor   -0.00
  f    0.2974   0.0769    0.0012   0.0006   0.00032  0.00001   -0.01
 sum  36.7511   6.4632   -0.5770   0.0159  -0.00471  0.00051     0.60 v+c    0.60
 E_band         3.92262573 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7718 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.5314   0.5151   -0.0141   0.0062   0.00000 -0.00000    29.36 s    -57.42
  p    1.6145   0.6619    0.0612   0.0125   0.00031 -0.00005    -0.18 ns     0.30
  d    3.6269   0.8116    0.3160   0.0472  -0.00423 -0.00055    -0.33 cor  -57.12
  f    0.2507   0.0646    0.0025   0.0008   0.00023  0.00001   -0.01
 sum   6.0235   2.0532    0.3656   0.0667  -0.00369 -0.00059    28.84 v+c  -28.28
 E_band         1.14645515 [Ry]
 -------------------------------------------------------------------------------
 TOT  33.6343   9.0200             0.0687           -0.00063
 E_band         5.16123545 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.127531286550964     
 <SCF>:   QEL    24.981201067952568     
 <SCF>:   QEL    25.841150099468241     
 <SCF>:   QEL    20.705745635303963     
 <SCF>:   QEL    23.488457073197438     
 <SCF>:   QEL    24.463228267699382     
 <SCF>:   QEL    20.053166229887402     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.12753   0.12753   0.00000    1  -0.23077   0.16166
       2   721  22  24.98120   2.98120  -0.00000    1  -0.23077   0.16166
       3   721  23  25.84115   2.84115  -0.00000    1  -0.23077   0.16166
       4   721  24  20.70575  -3.29425   0.00000    1  -0.23077   0.16166
       5   721  22  23.48846   1.48846   0.00000    2   0.23077  -0.16166
       6   721  23  24.46323   1.46323   0.00000    2   0.23077  -0.16166
       7   721  24  20.05317  -3.94683   0.00000    2   0.23077  -0.16166

     total energy       -3087.18279229

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.763264
 *******************************************************************************

     rms-error for type  1:  V =  3.8908D+00     B =  3.1025D-03
     rms-error for type  2:  V =  3.9418D+01     B =  2.8076D-03
     rms-error for type  3:  V =  3.6906D+01     B =  2.7452D-03
     rms-error for type  4:  V =  3.7930D+01     B =  5.2398D-02
     rms-error for type  5:  V =  1.6951D+01     B =  1.0098D-02
     rms-error for type  6:  V =  1.5545D+01     B =  8.4959D-03
     rms-error for type  7:  V =  5.4096D+01     B =  6.7952D-02
     iter.   1     average:  V =  5.4096D+01     B =  6.7952D-02

     execution time for last iteration         8.806 sec


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


 *******************************************************************************
   1 ERR 0.541E+02 0.680E-01 EF  0.77180  0.01169 D  33.634 M   0.0687  -0.0006
     ETOT      -3087.18279229    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.526

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.285318     2     2    core     -
          Al     1  13   2  s  1/2      -6.641016     2     4    core     -
          Al     1  13   2  p  1/2      -3.886096
          Al     1  13   2  p  3/2      -3.853816     6    10    core     -

          Ti     2  22   1  s  1/2    -355.440741     2     2    core     -
          Ti     2  22   2  s  1/2     -37.941058     2     4    core     -
          Ti     2  22   2  p  1/2     -31.497322
          Ti     2  22   2  p  3/2     -31.074337     6    10    core     -
          Ti     2  22   3  s  1/2      -3.247985     2    12    core     -
          Ti     2  22   3  p  1/2      -1.573104
          Ti     2  22   3  p  3/2      -1.525998     6    18    core     -

          V      3  23   1  s  1/2    -391.796701     2     2    core     -
          V      3  23   2  s  1/2     -42.738840     2     4    core     -
          V      3  23   2  p  1/2     -35.863655
          V      3  23   2  p  3/2     -35.343382     6    10    core     -
          V      3  23   3  s  1/2      -3.773221     2    12    core     -
          V      3  23   3  p  1/2      -1.927048
          V      3  23   3  p  3/2      -1.866971     6    18    core     -

          Cr     4  24   1  s  1/2    -430.176427     2     2    core     -
          Cr     4  24   2  s  1/2     -47.956421     2     4    core     -
          Cr     4  24   2  p  1/2     -40.652250
          Cr     4  24   2  p  3/2     -40.018099     6    10    core     -
          Cr     4  24   3  s  1/2      -4.404487     2    12    core     -
          Cr     4  24   3  p  1/2      -2.380980
          Cr     4  24   3  p  3/2      -2.305157     6    18    core     -

          Ti     5  22   1  s  1/2    -355.521335     2     2    core     -
          Ti     5  22   2  s  1/2     -38.017813     2     4    core     -
          Ti     5  22   2  p  1/2     -31.574843
          Ti     5  22   2  p  3/2     -31.151795     6    10    core     -
          Ti     5  22   3  s  1/2      -3.295027     2    12    core     -
          Ti     5  22   3  p  1/2      -1.616127
          Ti     5  22   3  p  3/2      -1.568582     6    18    core     -

          V      6  23   1  s  1/2    -391.876478     2     2    core     -
          V      6  23   2  s  1/2     -42.814598     2     4    core     -
          V      6  23   2  p  1/2     -35.940254
          V      6  23   2  p  3/2     -35.419909     6    10    core     -
          V      6  23   3  s  1/2      -3.818645     2    12    core     -
          V      6  23   3  p  1/2      -1.968925
          V      6  23   3  p  3/2      -1.908373     6    18    core     -

          Cr     7  24   1  s  1/2    -430.176962     2     2    core     -
          Cr     7  24   2  s  1/2     -47.955248     2     4    core     -
          Cr     7  24   2  p  1/2     -40.651420
          Cr     7  24   2  p  3/2     -40.017239     6    10    core     -
          Cr     7  24   3  s  1/2      -4.392109     2    12    core     -
          Cr     7  24   3  p  1/2      -2.367296
          Cr     7  24   3  p  3/2      -2.291268     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28531857      -345264.812    -0.997
   1   1s1/2  1/2  -1   2    -109.28531757       345264.810     0.997
                                                     -0.002     0.000

   1   2s1/2 -1/2  -1  12      -6.64101601       -23312.969    -1.000
   1   2s1/2  1/2  -1   2      -6.64101509        23312.968     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  19      -3.85381685        -3538.964    -1.000
   1   2p3/2 -1/2  -2   3      -3.85381653        -1179.685    -0.333
   1   2p1/2 -1/2   1   6      -3.88609548        -5997.053     0.333
   1   2p3/2  1/2  -2   2      -3.85381620         1179.624     0.333
   1   2p1/2  1/2   1   2      -3.88609581         5997.113    -0.333
   1   2p3/2  3/2  -2   2      -3.85381587         3538.964     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    -355.44074006     -1761373.583    -0.992
   2   1s1/2  1/2  -1   2    -355.44074095      1761373.577     0.992
                                                     -0.006     0.000

   2   2s1/2 -1/2  -1   8     -37.94106251      -154104.378    -0.999
   2   2s1/2  1/2  -1   2     -37.94105391       154104.427     0.999
                                                      0.050    -0.000

   2   2p3/2 -3/2  -2  10     -31.07434036       -25844.835    -0.998
   2   2p3/2 -1/2  -2   3     -31.07433824        -8615.055    -0.333
   2   2p1/2 -1/2   1   5     -31.49732125       -45065.601     0.332
   2   2p3/2  1/2  -2   7     -31.07433612         8614.838     0.333
   2   2p1/2  1/2   1   2     -31.49732332        45065.809    -0.332
   2   2p3/2  3/2  -2   2     -31.07433400        25844.844     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.24799577       -20962.865    -1.000
   2   3s1/2  1/2  -1   3      -3.24797402        20962.845     1.000
                                                     -0.020     0.000

   2   3p3/2 -3/2  -2  14      -1.52600829        -2908.098    -1.000
   2   3p3/2 -1/2  -2   3      -1.52600145         -969.721    -0.333
   2   3p1/2 -1/2   1   5      -1.57310102        -5086.961     0.333
   2   3p3/2  1/2  -2   3      -1.52599461          969.009     0.334
   2   3p1/2  1/2   1   3      -1.57310790         5087.679    -0.333
   2   3p3/2  3/2  -2   3      -1.52598778         2908.092     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -391.79670034     -2023758.929    -0.991
   3   1s1/2  1/2  -1   1    -391.79670077      2023758.925     0.991
                                                     -0.003     0.000

   3   2s1/2 -1/2  -1   7     -42.73884757      -180124.048    -0.998
   3   2s1/2  1/2  -1   2     -42.73883313       180124.127     0.998
                                                      0.079    -0.000

   3   2p3/2 -3/2  -2   9     -35.34338715       -30274.097    -0.998
   3   2p3/2 -1/2  -2   3     -35.34338345       -10091.548    -0.333
   3   2p1/2 -1/2   1   5     -35.86365363       -53010.447     0.332
   3   2p3/2  1/2  -2   7     -35.34337975        10091.188     0.333
   3   2p1/2  1/2   1   2     -35.86365725        53010.794    -0.332
   3   2p3/2  3/2  -2   2     -35.34337605        30274.111     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  11      -3.77323784       -25044.698    -1.000
   3   3s1/2  1/2  -1   3      -3.77320402        25044.662     1.000
                                                     -0.036     0.000

   3   3p3/2 -3/2  -2  14      -1.86698715        -3522.090    -1.000
   3   3p3/2 -1/2  -2   3      -1.86697639        -1174.561    -0.333
   3   3p1/2 -1/2   1   5      -1.92704270        -6189.176     0.333
   3   3p3/2  1/2  -2   3      -1.86696564         1173.497     0.334
   3   3p1/2  1/2   1   3      -1.92705351         6190.250    -0.334
   3   3p3/2  3/2  -2   3      -1.86695489         3522.080     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:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.17630541     -2312262.308    -0.990
   4   1s1/2  1/2  -1   2    -430.17654819      2312259.145     0.990
                                                     -3.163     0.000

   4   2s1/2 -1/2  -1   7     -47.94855117      -209257.350    -0.998
   4   2s1/2  1/2  -1   3     -47.96429166       209171.413     0.998
                                                    -85.937     0.000

   4   2p3/2 -3/2  -2   9     -40.01189772       -35220.899    -0.998
   4   2p3/2 -1/2  -2   4     -40.01597993       -11550.881    -0.350
   4   2p1/2 -1/2   1   5     -40.65432543       -62110.413     0.349
   4   2p3/2  1/2  -2   3     -40.02011378        11935.943     0.315
   4   2p1/2  1/2   1   3     -40.65028065        61740.099    -0.314
   4   2p3/2  3/2  -2   3     -40.02430133        35206.370     0.998
                                                      0.220     0.000

   4   3s1/2 -1/2  -1  10      -4.38579249       -29718.188    -1.000
   4   3s1/2  1/2  -1   3      -4.42318231        29751.283     1.000
                                                     33.095    -0.000

   4   3p3/2 -3/2  -2  13      -2.28693293        -4231.368    -1.000
   4   3p3/2 -1/2  -2   4      -2.29583595        -1159.435    -0.654
   4   3p1/2 -1/2   1   5      -2.39032788        -7734.665     0.653
   4   3p3/2  1/2  -2   4      -2.30687658         2375.616    -0.155
   4   3p1/2  1/2   1   4      -2.37923822         6510.935     0.155
   4   3p3/2  3/2  -2   3      -2.32338412         4238.975     1.000
                                                      0.059    -0.000

  ---------------------------------------------------------
                                                    -55.727
                                      (S)           -56.005
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004917

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.52133408     -1761375.088    -0.992
   5   1s1/2  1/2  -1   2    -355.52133686      1761375.075     0.992
                                                     -0.014     0.000

   5   2s1/2 -1/2  -1   8     -38.01780496      -154125.414    -0.999
   5   2s1/2  1/2  -1   2     -38.01782009       154125.346     0.999
                                                     -0.067     0.000

   5   2p3/2 -3/2  -2  10     -31.15178887       -25848.479    -0.998
   5   2p3/2 -1/2  -2   3     -31.15179325        -8615.933    -0.333
   5   2p1/2 -1/2   1   5     -31.57484500       -45072.094     0.332
   5   2p3/2  1/2  -2   3     -31.15179763         8616.382     0.333
   5   2p1/2  1/2   1   2     -31.57484068        45071.656    -0.332
   5   2p3/2  3/2  -2   2     -31.15180201        25848.468     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.29500532       -21068.975    -1.000
   5   3s1/2  1/2  -1   3      -3.29504836        21068.985     1.000
                                                      0.010    -0.000

   5   3p3/2 -3/2  -2  14      -1.56856047        -2931.503    -1.000
   5   3p3/2 -1/2  -2   3      -1.56857487         -976.421    -0.334
   5   3p1/2 -1/2   1   5      -1.61613394        -5128.204     0.334
   5   3p3/2  1/2  -2   3      -1.56858928          977.917     0.332
   5   3p1/2  1/2   1   3      -1.61611952         5126.707    -0.332
   5   3p3/2  3/2  -2   3      -1.56860369         2931.504     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.070
                                      (S)            -0.071
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000051

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -391.87647647     -2023760.510    -0.991
   6   1s1/2  1/2  -1   2    -391.87647863      2023760.499     0.991
                                                     -0.011     0.000

   6   2s1/2 -1/2  -1   7     -42.81459360      -180147.186    -0.998
   6   2s1/2  1/2  -1   2     -42.81460218       180147.151     0.998
                                                     -0.036     0.000

   6   2p3/2 -3/2  -2   9     -35.41990492       -30278.050    -0.998
   6   2p3/2 -1/2  -2   3     -35.41990748       -10092.558    -0.333
   6   2p1/2 -1/2   1   5     -35.94025479       -53017.452     0.332
   6   2p3/2  1/2  -2   7     -35.41991004        10092.807     0.333
   6   2p1/2  1/2   1   2     -35.94025226        53017.208    -0.332
   6   2p3/2  3/2  -2   2     -35.41991259        30278.045     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  11      -3.81863315       -25158.507    -1.000
   6   3s1/2  1/2  -1   3      -3.81865613        25158.512     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -1.90836179        -3547.493    -1.000
   6   3p3/2 -1/2  -2   3      -1.90836958        -1182.113    -0.334
   6   3p1/2 -1/2   1   5      -1.96892914        -6233.733     0.333
   6   3p3/2  1/2  -2   3      -1.90837738         1182.882     0.333
   6   3p1/2  1/2   1   3      -1.96892135         6232.964    -0.333
   6   3p3/2  3/2  -2   3      -1.90838517         3547.492     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.041
                                      (S)            -0.042
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.17684198     -2312263.336    -0.990
   7   1s1/2  1/2  -1   2    -430.17708198      2312260.209     0.990
                                                     -3.127     0.000

   7   2s1/2 -1/2  -1   7     -47.94746888      -209265.940    -0.998
   7   2s1/2  1/2  -1   3     -47.96302876       209181.008     0.998
                                                    -84.933     0.000

   7   2p3/2 -3/2  -2   9     -40.01110947       -35222.385    -0.998
   7   2p3/2 -1/2  -2   4     -40.01514539       -11553.490    -0.349
   7   2p1/2 -1/2   1   5     -40.65347133       -62111.098     0.348
   7   2p3/2  1/2  -2   3     -40.01923180        11934.128     0.316
   7   2p1/2  1/2   1   3     -40.64947297        61745.036    -0.314
   7   2p3/2  3/2  -2   3     -40.02337065        35208.026     0.998
                                                      0.217     0.000

   7   3s1/2 -1/2  -1  10      -4.37363133       -29764.887    -1.000
   7   3s1/2  1/2  -1   3      -4.41058751        29797.520     1.000
                                                     32.632    -0.000

   7   3p3/2 -3/2  -2  13      -2.27324920        -4241.652    -1.000
   7   3p3/2 -1/2  -2   4      -2.28208797        -1162.576    -0.651
   7   3p1/2 -1/2   1   5      -2.37650236        -7752.490     0.650
   7   3p3/2  1/2  -2   4      -2.29303107         2363.577    -0.148
   7   3p1/2  1/2   1   4      -2.36551113         6544.042     0.149
   7   3p3/2  3/2  -2   3      -2.30928939         4249.141     1.000
                                                      0.042    -0.000

  ---------------------------------------------------------
                                                    -55.168
                                      (S)           -55.427
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003886


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0447270914
                  INT       -0.0447270914     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008714910
                  INT       -0.0008714910     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000460326
                  INT        0.0000460326     RAT   1.0000000000
 IT   2  charge   DNS       -0.0084244570
                  INT       -0.0084244570     RAT   1.0000000000
 IT   2  spin     DNS       -0.0060464964
                  INT       -0.0060464964     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001932504
                  INT       -0.0001932504     RAT   1.0000000000
 IT   3  charge   DNS       -0.0042135142
                  INT       -0.0042135142     RAT   1.0000000000
 IT   3  spin     DNS       -0.0076923468
                  INT       -0.0076923468     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000934266
                  INT       -0.0000934266     RAT   1.0000000000
 IT   4  charge   DNS       -0.0105711932
                  INT       -0.0105711932     RAT   1.0000000000
 IT   4  spin     DNS       -0.0109930114
                  INT       -0.0109930114     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000971112
                  INT        0.0000971112     RAT   1.0000000000
 IT   5  charge   DNS       -0.0752554640
                  INT       -0.0752554640     RAT   1.0000000000
 IT   5  spin     DNS       -0.0048073871
                  INT       -0.0048073871     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001820768
                  INT       -0.0001820768     RAT   1.0000000000
 IT   6  charge   DNS       -0.0853103247
                  INT       -0.0853103247     RAT   1.0000000000
 IT   6  spin     DNS       -0.0057323252
                  INT       -0.0057323252     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002678180
                  INT       -0.0002678180     RAT   1.0000000000
 IT   7  charge   DNS       -0.0779816413
                  INT       -0.0779816413     RAT   1.0000000000
 IT   7  spin     DNS        0.0051006918
                  INT        0.0051006918     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0020484741
                  INT       -0.0020484741     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0754765708
 <SCF>:     TOTDOSEF    22.8160774812  TOTDOSEFX   22.8160774812

 <CHRDNS>:  TOTNOS       9.0754765708  DQ           0.0554765708
 <CHRDNS>:  TOTDOS      22.8160774812  TOTDOSX     22.8160774812


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.05547657 els.
 E_F CORRECTION     -0.00243147
 NEW FERMI ENERGY    0.76936520


  33 E= 0.7694 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0846   1.0504    0.0112  -0.0022  -0.00000  0.00000    -6.06 s     -0.00
  p    1.0179   1.5965    0.0783  -0.0094   0.00010 -0.00004     0.03 ns     0.00
  d    1.5261   0.3595    0.1552   0.0025  -0.00084  0.00002    -0.02 cor   -0.00
  f    0.3991   0.0659    0.0295   0.0008   0.00005  0.00006   -0.01
 sum   3.0276   3.0723    0.2742  -0.0083  -0.00069  0.00004    -6.07 v+c   -6.07
 E_band         1.47076502 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7694 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0841   0.5807    0.0074  -0.0025  -0.00000  0.00000   -12.44 s      0.02
  p    1.1301   0.7330   -0.0038  -0.0047  -0.00053 -0.00007    -0.06 ns    -0.00
  d   12.5486   2.7135   -1.3097  -0.0221   0.07591 -0.00123    -0.17 cor    0.02
  f    0.3890   0.0748    0.0279   0.0007   0.00039  0.00006   -0.01
 sum  14.1517   4.1020   -1.2783  -0.0286   0.07577 -0.00124   -12.68 v+c  -12.65
 E_band         2.57158319 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7694 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0834   0.6218    0.0077  -0.0025  -0.00000  0.00000   -12.52 s      0.04
  p    1.0816   0.7970    0.0088  -0.0054  -0.00046 -0.00006    -0.03 ns    -0.00
  d   13.2460   3.0679   -1.1700  -0.0320   0.07499 -0.00076    -0.08 cor    0.04
  f    0.3782   0.0710    0.0272   0.0007   0.00037  0.00006   -0.01
 sum  14.7892   4.5578   -1.1262  -0.0391   0.07491 -0.00076   -12.63 v+c  -12.59
 E_band         2.86556561 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7694 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0809   0.6906    0.0077   0.0035  -0.00000 -0.00000    24.28 s    -56.01
  p    1.0394   0.9090    0.0218   0.0042  -0.00037 -0.00013    -0.21 ns     0.28
  d    8.5324   4.9218   -0.3682   0.2527   0.06225 -0.00121    -1.35 cor  -55.73
  f    0.3825   0.0698    0.0299   0.0010   0.00040  0.00007   -0.01
 sum  10.0352   6.5912   -0.3088   0.2614   0.06228 -0.00128    22.71 v+c  -33.02
 E_band         4.08006775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7694 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.5704    0.0215  -0.0020  -0.00000  0.00000    -9.84 s     -0.07
  p    1.0417   0.8175    0.0161  -0.0042  -0.00140 -0.00002     0.01 ns     0.00
  d    9.9635   2.6529    0.3720  -0.0344  -0.02824 -0.00069    -0.04 cor   -0.07
  f    0.2803   0.0802   -0.0007   0.0008  -0.00077 -0.00001   -0.01
 sum  11.4840   4.1210    0.4089  -0.0398  -0.03041 -0.00072    -9.88 v+c   -9.95
 E_band         2.43433712 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7694 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2070   0.6051    0.0231  -0.0021  -0.00000  0.00000   -10.42 s     -0.04
  p    1.0310   0.8670    0.0230  -0.0047  -0.00137 -0.00002     0.02 ns     0.00
  d   13.0615   2.9763    0.5981  -0.0413  -0.04240 -0.00073    -0.06 cor   -0.04
  f    0.2670   0.0764   -0.0009   0.0008  -0.00074 -0.00001   -0.01
 sum  14.5665   4.5248    0.6432  -0.0474  -0.04452 -0.00076   -10.48 v+c  -10.52
 E_band         2.69648056 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7694 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2166   0.6515    0.0253   0.0037  -0.00000 -0.00000    22.78 s    -55.43
  p    1.0294   0.9341    0.0292   0.0044  -0.00132 -0.00008    -0.15 ns     0.26
  d   22.3385   4.2114    3.9938   0.3916   0.03834 -0.01035    -5.48 cor  -55.17
  f    0.2595   0.0743   -0.0001   0.0011  -0.00072 -0.00001   -0.01
 sum  23.8439   5.8715    4.0481   0.4007   0.03629 -0.01044    17.14 v+c  -38.02
 E_band         3.56127973 [Ry]
 -------------------------------------------------------------------------------
 TOT  22.8161   9.0200             0.1200           -0.00348
 E_band         5.27452322 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.072289343330720     
 <SCF>:   QEL    22.102034545578647     
 <SCF>:   QEL    22.557752019188253     
 <SCF>:   QEL    24.591206126700932     
 <SCF>:   QEL    22.120989735629490     
 <SCF>:   QEL    22.524756343922775     
 <SCF>:   QEL    23.871454083419419     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.07229   0.07229   0.00000    1   0.11527  -0.08075
       2   721  22  22.10203   0.10203   0.00000    1   0.11527  -0.08075
       3   721  23  22.55775  -0.44225  -0.00000    1   0.11527  -0.08075
       4   721  24  24.59121   0.59121   0.00000    1   0.11527  -0.08075
       5   721  22  22.12099   0.12099  -0.00000    2  -0.11527   0.08075
       6   721  23  22.52476  -0.47524   0.00000    2  -0.11527   0.08075
       7   721  24  23.87145  -0.12855  -0.00000    2  -0.11527   0.08075

     total energy       -3094.03402570

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.768827
 *******************************************************************************

     rms-error for type  1:  V =  2.7602D-01     B =  4.4498D-03
     rms-error for type  2:  V =  9.1153D-01     B =  9.4857D-03
     rms-error for type  3:  V =  6.4945D+00     B =  1.1407D-02
     rms-error for type  4:  V =  5.2246D+00     B =  6.4834D-02
     rms-error for type  5:  V =  3.2799D+00     B =  1.2994D-02
     rms-error for type  6:  V =  5.2827D+00     B =  1.3623D-02
     rms-error for type  7:  V =  1.8556D+00     B =  3.5584D-02
     iter.   2     average:  V =  6.4945D+00     B =  6.4834D-02

     execution time for last iteration        10.998 sec


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


 *******************************************************************************
   2 ERR 0.649E+01 0.648E-01 EF  0.76937 -0.00243 D  22.816 M   0.1200  -0.0035
     ETOT      -3094.03402570    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.528

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.289472     2     2    core     -
          Al     1  13   2  s  1/2      -6.645166     2     4    core     -
          Al     1  13   2  p  1/2      -3.890182
          Al     1  13   2  p  3/2      -3.857900     6    10    core     -

          Ti     2  22   1  s  1/2    -355.451569     2     2    core     -
          Ti     2  22   2  s  1/2     -37.950857     2     4    core     -
          Ti     2  22   2  p  1/2     -31.507322
          Ti     2  22   2  p  3/2     -31.084321     6    10    core     -
          Ti     2  22   3  s  1/2      -3.251116     2    12    core     -
          Ti     2  22   3  p  1/2      -1.575646
          Ti     2  22   3  p  3/2      -1.528469     6    18    core     -

          V      3  23   1  s  1/2    -391.872221     2     2    core     -
          V      3  23   2  s  1/2     -42.811670     2     4    core     -
          V      3  23   2  p  1/2     -35.937067
          V      3  23   2  p  3/2     -35.416743     6    10    core     -
          V      3  23   3  s  1/2      -3.825732     2    12    core     -
          V      3  23   3  p  1/2      -1.977536
          V      3  23   3  p  3/2      -1.917178     6    18    core     -

          Cr     4  24   1  s  1/2    -430.154278     2     2    core     -
          Cr     4  24   2  s  1/2     -47.937510     2     4    core     -
          Cr     4  24   2  p  1/2     -40.632965
          Cr     4  24   2  p  3/2     -39.998842     6    10    core     -
          Cr     4  24   3  s  1/2      -4.385856     2    12    core     -
          Cr     4  24   3  p  1/2      -2.362253
          Cr     4  24   3  p  3/2      -2.286419     6    18    core     -

          Ti     5  22   1  s  1/2    -355.522297     2     2    core     -
          Ti     5  22   2  s  1/2     -38.018525     2     4    core     -
          Ti     5  22   2  p  1/2     -31.575645
          Ti     5  22   2  p  3/2     -31.152589     6    10    core     -
          Ti     5  22   3  s  1/2      -3.290609     2    12    core     -
          Ti     5  22   3  p  1/2      -1.611230
          Ti     5  22   3  p  3/2      -1.563630     6    18    core     -

          V      6  23   1  s  1/2    -391.945737     2     2    core     -
          V      6  23   2  s  1/2     -42.881838     2     4    core     -
          V      6  23   2  p  1/2     -36.007978
          V      6  23   2  p  3/2     -35.487591     6    10    core     -
          V      6  23   3  s  1/2      -3.866770     2    12    core     -
          V      6  23   3  p  1/2      -2.015114
          V      6  23   3  p  3/2      -1.954292     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221769     2     2    core     -
          Cr     7  24   2  s  1/2     -48.001697     2     4    core     -
          Cr     7  24   2  p  1/2     -40.697871
          Cr     7  24   2  p  3/2     -40.063685     6    10    core     -
          Cr     7  24   3  s  1/2      -4.425217     2    12    core     -
          Cr     7  24   3  p  1/2      -2.398969
          Cr     7  24   3  p  3/2      -2.322706     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.28947562      -345265.321    -0.997
   1   1s1/2  1/2  -1   2    -109.28946871       345265.330     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.64516968       -23314.688    -1.000
   1   2s1/2  1/2  -1   3      -6.64516163        23314.685     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  19      -3.85790469        -3539.320    -1.000
   1   2p3/2 -1/2  -2   3      -3.85790149        -1180.067    -0.333
   1   2p1/2 -1/2   1   5      -3.89018084        -5997.382     0.333
   1   2p3/2  1/2  -2   2      -3.85789829         1179.480     0.333
   1   2p1/2  1/2   1   3      -3.89018404         5997.968    -0.333
   1   2p3/2  3/2  -2   2      -3.85789509         3539.320     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    -355.45157038     -1761374.188    -0.992
   2   1s1/2  1/2  -1   2    -355.45156786      1761374.191     0.992
                                                      0.003    -0.000

   2   2s1/2 -1/2  -1   8     -37.95087258      -154109.984    -0.999
   2   2s1/2  1/2  -1   2     -37.95084235       154110.134     0.999
                                                      0.150    -0.000

   2   2p3/2 -3/2  -2  10     -31.08433309       -25845.794    -0.998
   2   2p3/2 -1/2  -2   4     -31.08432486        -8615.690    -0.333
   2   2p1/2 -1/2   1   5     -31.50731838       -45066.938     0.332
   2   2p3/2  1/2  -2   3     -31.08431664         8614.848     0.333
   2   2p1/2  1/2   1   3     -31.50732646        45067.755    -0.332
   2   2p3/2  3/2  -2   2     -31.08430841        25845.819     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.25115847       -20982.460    -1.000
   2   3s1/2  1/2  -1   3      -3.25107330        20982.429     1.000
                                                     -0.031     0.000

   2   3p3/2 -3/2  -2  14      -1.52851120        -2912.270    -1.000
   2   3p3/2 -1/2  -2   4      -1.52848321         -972.214    -0.332
   2   3p1/2 -1/2   1   5      -1.57563166        -5093.044     0.332
   2   3p3/2  1/2  -2   3      -1.52845524          969.305     0.335
   2   3p1/2  1/2   1   3      -1.57565967         5095.960    -0.335
   2   3p3/2  3/2  -2   3      -1.52842731         2912.262     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.122
                                      (S)             0.123
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000077

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -391.87222208     -2023759.941    -0.991
   3   1s1/2  1/2  -1   2    -391.87221911      2023759.949     0.991
                                                      0.008    -0.000

   3   2s1/2 -1/2  -1   7     -42.81169399      -180140.489    -0.998
   3   2s1/2  1/2  -1   2     -42.81164509       180140.743     0.998
                                                      0.254    -0.000

   3   2p3/2 -3/2  -2   9     -35.41676292       -30276.859    -0.998
   3   2p3/2 -1/2  -2   4     -35.41674979       -10092.934    -0.333
   3   2p1/2 -1/2   1   5     -35.93706036       -53014.720     0.332
   3   2p3/2  1/2  -2   3     -35.41673666        10091.653     0.333
   3   2p1/2  1/2   1   3     -35.93707325        53015.958    -0.332
   3   2p3/2  3/2  -2   2     -35.41672353        30276.902     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.82579625       -25115.147    -1.000
   3   3s1/2  1/2  -1   3      -3.82566810        25115.078     1.000
                                                     -0.069     0.000

   3   3p3/2 -3/2  -2  14      -1.91724055        -3538.078    -1.000
   3   3p3/2 -1/2  -2   4      -1.91719849        -1181.439    -0.331
   3   3p1/2 -1/2   1   5      -1.97751523        -6215.058     0.331
   3   3p3/2  1/2  -2   3      -1.91715648         1177.287     0.335
   3   3p1/2  1/2   1   3      -1.97755734         6219.226    -0.335
   3   3p3/2  3/2  -2   3      -1.91711452         3538.062     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.192
                                      (S)             0.193
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000050

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.15416417     -2312257.120    -0.990
   4   1s1/2  1/2  -1   2    -430.15439171      2312254.061     0.990
                                                     -3.059     0.000

   4   2s1/2 -1/2  -1   7     -47.92982760      -209251.117    -0.998
   4   2s1/2  1/2  -1   3     -47.94519397       209167.133     0.998
                                                    -83.984     0.000

   4   2p3/2 -3/2  -2   9     -39.99279058       -35219.388    -0.998
   4   2p3/2 -1/2  -2   4     -39.99677570       -11554.807    -0.349
   4   2p1/2 -1/2   1   5     -40.63498999       -62103.840     0.348
   4   2p3/2  1/2  -2   3     -40.00081004        11930.593     0.316
   4   2p1/2  1/2   1   3     -40.63104272        61742.466    -0.315
   4   2p3/2  3/2  -2   3     -40.00489548        35205.190     0.998
                                                      0.215     0.000

   4   3s1/2 -1/2  -1  10      -4.36760857       -29722.515    -1.000
   4   3s1/2  1/2  -1   3      -4.40410389        29755.017     1.000
                                                     32.503    -0.000

   4   3p3/2 -3/2  -2  13      -2.26863378        -4232.130    -1.000
   4   3p3/2 -1/2  -2   4      -2.27738409        -1160.245    -0.648
   4   3p1/2 -1/2   1   5      -2.37131368        -7735.240     0.648
   4   3p3/2  1/2  -2   4      -2.28820458         2345.307    -0.143
   4   3p1/2  1/2   1   4      -2.36044503         6542.760     0.144
   4   3p3/2  3/2  -2   3      -2.30420611         4239.606     1.000
                                                      0.057    -0.000

  ---------------------------------------------------------
                                                    -54.267
                                      (S)           -54.539
  *********************************************************


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

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.52229732     -1761374.969    -0.992
   5   1s1/2  1/2  -1   1    -355.52229707      1761374.966     0.992
                                                     -0.004     0.000

   5   2s1/2 -1/2  -1   8     -38.01853312      -154128.864    -0.999
   5   2s1/2  1/2  -1   2     -38.01851633       154128.955     0.999
                                                      0.091    -0.000

   5   2p3/2 -3/2  -2  10     -31.15259519       -25848.996    -0.998
   5   2p3/2 -1/2  -2   3     -31.15259079        -8616.560    -0.333
   5   2p1/2 -1/2   1   5     -31.57564259       -45072.548     0.332
   5   2p3/2  1/2  -2   3     -31.15258639         8616.109     0.333
   5   2p1/2  1/2   1   2     -31.57564690        45072.982    -0.332
   5   2p3/2  3/2  -2   2     -31.15258199        25849.011     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.29063500       -21085.082    -1.000
   5   3s1/2  1/2  -1   3      -3.29058338        21085.082     1.000
                                                     -0.000    -0.000

   5   3p3/2 -3/2  -2  14      -1.56365530        -2934.903    -1.000
   5   3p3/2 -1/2  -2   3      -1.56363818         -979.191    -0.332
   5   3p1/2 -1/2   1   5      -1.61122179        -5132.423     0.332
   5   3p3/2  1/2  -2   3      -1.56362107          977.414     0.334
   5   3p1/2  1/2   1   3      -1.61123892         5134.201    -0.334
   5   3p3/2  3/2  -2   3      -1.56360397         2934.901     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000034

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -391.94573739     -2023760.854    -0.991
   6   1s1/2  1/2  -1   2    -391.94573647      2023760.855     0.991
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   7     -42.88185627      -180161.733    -0.998
   6   2s1/2  1/2  -1   2     -42.88182047       180161.927     0.998
                                                      0.195    -0.000

   6   2p3/2 -3/2  -2   9     -35.48760536       -30280.422    -0.998
   6   2p3/2 -1/2  -2   3     -35.48759592       -10093.940    -0.333
   6   2p1/2 -1/2   1   5     -36.00797386       -53020.940     0.332
   6   2p3/2  1/2  -2   3     -35.48758649        10093.020     0.333
   6   2p1/2  1/2   1   3     -36.00798310        53021.827    -0.332
   6   2p3/2  3/2  -2   2     -35.48757705        30280.455     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  11      -3.86681879       -25226.393    -1.000
   6   3s1/2  1/2  -1   3      -3.86672048        25226.358     1.000
                                                     -0.036     0.000

   6   3p3/2 -3/2  -2  14      -1.95434072        -3562.920    -1.000
   6   3p3/2 -1/2  -2   4      -1.95430834        -1189.239    -0.332
   6   3p1/2 -1/2   1   5      -2.01509795        -6258.202     0.332
   6   3p3/2  1/2  -2   3      -1.95427600         1186.045     0.335
   6   3p1/2  1/2   1   3      -2.01513036         6261.406    -0.334
   6   3p3/2  3/2  -2   3      -1.95424369         3562.910     1.000
                                                     -0.000     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:  0.00000028

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22165548     -2312258.536    -0.990
   7   1s1/2  1/2  -1   2    -430.22188280      2312255.479     0.990
                                                     -3.056     0.000

   7   2s1/2 -1/2  -1   7     -47.99401885      -209271.043    -0.998
   7   2s1/2  1/2  -1   3     -48.00937726       209187.100     0.998
                                                    -83.944     0.000

   7   2p3/2 -3/2  -2   9     -40.05763663       -35222.743    -0.998
   7   2p3/2 -1/2  -2   4     -40.06161952       -11556.028    -0.349
   7   2p1/2 -1/2   1   5     -40.69989465       -62109.469     0.348
   7   2p3/2  1/2  -2   3     -40.06565156        11931.599     0.316
   7   2p1/2  1/2   1   3     -40.69594962        61748.303    -0.315
   7   2p3/2  3/2  -2   3     -40.06973465        35208.554     0.998
                                                      0.214     0.000

   7   3s1/2 -1/2  -1  10      -4.40696045       -29822.368    -1.000
   7   3s1/2  1/2  -1   3      -4.44347374        29854.571     1.000
                                                     32.204    -0.000

   7   3p3/2 -3/2  -2  13      -2.30489912        -4254.686    -1.000
   7   3p3/2 -1/2  -2   4      -2.31367155        -1166.548    -0.647
   7   3p1/2 -1/2   1   5      -2.40802961        -7775.069     0.647
   7   3p3/2  1/2  -2   4      -2.32451366         2352.213    -0.141
   7   3p1/2  1/2   1   4      -2.39714015         6582.074     0.141
   7   3p3/2  3/2  -2   3      -2.34051561         4262.054     1.000
                                                      0.038    -0.000

  ---------------------------------------------------------
                                                    -54.544
                                      (S)           -54.796
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003702


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0440344420
                  INT       -0.0440344420     RAT   1.0000000000
 IT   1  spin     DNS        0.0004075337
                  INT        0.0004075337     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000157543
                  INT        0.0000157543     RAT   1.0000000000
 IT   2  charge   DNS       -0.0202405375
                  INT       -0.0202405375     RAT   1.0000000000
 IT   2  spin     DNS       -0.0061994085
                  INT       -0.0061994085     RAT   1.0000000000
 IT   2  orbital  DNS        0.0001288636
                  INT        0.0001288636     RAT   1.0000000000
 IT   3  charge   DNS       -0.0165744720
                  INT       -0.0165744720     RAT   1.0000000000
 IT   3  spin     DNS       -0.0064742632
                  INT       -0.0064742632     RAT   1.0000000000
 IT   3  orbital  DNS        0.0002414259
                  INT        0.0002414259     RAT   1.0000000000
 IT   4  charge   DNS       -0.0194657322
                  INT       -0.0194657322     RAT   1.0000000000
 IT   4  spin     DNS       -0.0084442646
                  INT       -0.0084442646     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003252416
                  INT        0.0003252416     RAT   1.0000000000
 IT   5  charge   DNS       -0.0772468810
                  INT       -0.0772468810     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015382450
                  INT       -0.0015382450     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0003370386
                  INT       -0.0003370386     RAT   1.0000000000
 IT   6  charge   DNS       -0.0799202076
                  INT       -0.0799202076     RAT   1.0000000000
 IT   6  spin     DNS       -0.0008153388
                  INT       -0.0008153388     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003821893
                  INT       -0.0003821893     RAT   1.0000000000
 IT   7  charge   DNS       -0.0517367884
                  INT       -0.0517367884     RAT   1.0000000000
 IT   7  spin     DNS        0.0214663456
                  INT        0.0214663456     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0006761721
                  INT       -0.0006761721     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3465335787
 <SCF>:     TOTDOSEF    25.2363123445  TOTDOSEFX   25.2363123445

 <CHRDNS>:  TOTNOS       9.3465335787  DQ           0.3265335787
 <CHRDNS>:  TOTDOS      25.2363123445  TOTDOSX     25.2363123445


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.32653358 els.
 E_F CORRECTION     -0.01293904
 NEW FERMI ENERGY    0.75642616


  33 E= 0.7564 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0941   1.0448    0.0118  -0.0023  -0.00000  0.00000    -6.20 s      0.01
  p    1.1590   1.5744    0.0584  -0.0084   0.00382 -0.00004     0.03 ns     0.00
  d    1.8157   0.3482    0.1037   0.0035  -0.01385  0.00004    -0.03 cor    0.01
  f    0.4376   0.0656    0.0102   0.0011  -0.00523  0.00007   -0.01
 sum   3.5064   3.0330    0.1842  -0.0062  -0.01526  0.00007    -6.23 v+c   -6.22
 E_band         1.43306948 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7564 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0912   0.5742    0.0086  -0.0024  -0.00000  0.00000   -12.26 s      0.12
  p    1.2427   0.7151    0.0194  -0.0032   0.00336 -0.00010    -0.10 ns    -0.00
  d   10.5644   2.5033   -0.5410  -0.0277   0.09157 -0.00117    -0.14 cor    0.12
  f    0.4239   0.0740    0.0119   0.0009  -0.00469  0.00008   -0.01
 sum  12.3223   3.8666   -0.5011  -0.0324   0.09024 -0.00120   -12.52 v+c  -12.40
 E_band         2.38141763 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7564 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0890   0.6317    0.0088  -0.0025  -0.00000  0.00000   -12.47 s      0.19
  p    1.1856   0.8092    0.0275  -0.0041   0.00335 -0.00008    -0.06 ns    -0.00
  d    9.6569   3.4952    0.0991  -0.0476   0.05227  0.00017     0.21 cor    0.19
  f    0.4225   0.0714    0.0116   0.0010  -0.00476  0.00008   -0.01
 sum  11.3541   5.0075    0.1470  -0.0533   0.05086  0.00017   -12.33 v+c  -12.14
 E_band         3.08953625 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7564 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0894   0.6731    0.0087   0.0033  -0.00000 -0.00000    22.45 s    -54.54
  p    1.1682   0.8699    0.0290   0.0051   0.00345 -0.00015    -0.23 ns     0.27
  d    9.8397   4.3032   -0.0711   0.2558   0.07819 -0.00297    -2.07 cor  -54.27
  f    0.4128   0.0685    0.0137   0.0012  -0.00462  0.00008   -0.01
 sum  11.5102   5.9148   -0.0197   0.2654   0.07701 -0.00304    20.13 v+c  -34.14
 E_band         3.64675328 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7564 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2279   0.5606    0.0160  -0.0017  -0.00000  0.00000    -8.44 s      0.09
  p    1.0765   0.7945    0.0207  -0.0025   0.00189 -0.00007    -0.06 ns    -0.00
  d   10.2353   2.4278    0.2792  -0.0235   0.04372 -0.00166    -0.26 cor    0.09
  f    0.2843   0.0763    0.0040   0.0009  -0.00188  0.00001   -0.01
 sum  11.8241   3.8592    0.3199  -0.0268   0.04373 -0.00172    -8.78 v+c   -8.69
 E_band         2.25027003 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7564 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2379   0.6138    0.0168  -0.0019  -0.00000  0.00000    -9.35 s      0.16
  p    1.0614   0.8762    0.0259  -0.0032   0.00206 -0.00006    -0.04 ns    -0.00
  d   17.8262   3.4814    0.6837  -0.0370   0.11689 -0.00217    -0.51 cor    0.16
  f    0.2749   0.0740    0.0037   0.0009  -0.00183  0.00001   -0.01
 sum  19.4005   5.0454    0.7300  -0.0413   0.11712 -0.00223    -9.91 v+c   -9.76
 E_band         2.98276715 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7564 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2492   0.6531    0.0181   0.0040  -0.00000 -0.00000    23.97 s    -54.80
  p    1.0671   0.9304    0.0279   0.0059   0.00224 -0.00013    -0.20 ns     0.25
  d   26.0949   4.6109    2.1703   0.4275   0.54789 -0.00958    -5.46 cor  -54.54
  f    0.2650   0.0715    0.0044   0.0011  -0.00176  0.00001   -0.01
 sum  27.6761   6.2658    2.2206   0.4384   0.54837 -0.00970    18.28 v+c  -36.26
 E_band         3.75709360 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.2363   9.0200             0.1358           -0.00451
 E_band         5.21974985 [Ry]
 ===============================================================================
 <SCF>:   QEL    13.032951946112000     
 <SCF>:   QEL    21.866575447040240     
 <SCF>:   QEL    23.007485211775808     
 <SCF>:   QEL    23.914771642252038     
 <SCF>:   QEL    21.859170439136015     
 <SCF>:   QEL    23.045397259189553     
 <SCF>:   QEL    24.265783181159428     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  13.03295   0.03295   0.00000    1  -0.00856   0.00600
       2   721  22  21.86658  -0.13342  -0.00000    1  -0.00856   0.00600
       3   721  23  23.00749   0.00749   0.00000    1  -0.00856   0.00600
       4   721  24  23.91477  -0.08523  -0.00000    1  -0.00856   0.00600
       5   721  22  21.85917  -0.14083   0.00000    2   0.00856  -0.00600
       6   721  23  23.04540   0.04540   0.00000    2   0.00856  -0.00600
       7   721  24  24.26578   0.26578  -0.00000    2   0.00856  -0.00600

     total energy       -3094.18516407

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.766870
 *******************************************************************************

     rms-error for type  1:  V =  5.5914D-01     B =  3.1583D-03
     rms-error for type  2:  V =  6.2797D-01     B =  9.9058D-03
     rms-error for type  3:  V =  4.5426D-01     B =  1.2762D-02
     rms-error for type  4:  V =  1.7184D+00     B =  5.4820D-02
     rms-error for type  5:  V =  1.3857D+00     B =  7.8766D-03
     rms-error for type  6:  V =  3.3756D-01     B =  9.3875D-03
     rms-error for type  7:  V =  1.9862D+00     B =  3.2168D-02
     iter.   3     average:  V =  1.9862D+00     B =  5.4820D-02

     execution time for last iteration        10.974 sec


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


 *******************************************************************************
   3 ERR 0.199E+01 0.548E-01 EF  0.75643 -0.01294 D  25.236 M   0.1358  -0.0045
     ETOT      -3094.18516407    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.539

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.291171     2     2    core     -
          Al     1  13   2  s  1/2      -6.646762     2     4    core     -
          Al     1  13   2  p  1/2      -3.891731
          Al     1  13   2  p  3/2      -3.859445     6    10    core     -

          Ti     2  22   1  s  1/2    -355.471960     2     2    core     -
          Ti     2  22   2  s  1/2     -37.970211     2     4    core     -
          Ti     2  22   2  p  1/2     -31.526888
          Ti     2  22   2  p  3/2     -31.103868     6    10    core     -
          Ti     2  22   3  s  1/2      -3.262677     2    12    core     -
          Ti     2  22   3  p  1/2      -1.586383
          Ti     2  22   3  p  3/2      -1.539112     6    18    core     -

          V      3  23   1  s  1/2    -391.893886     2     2    core     -
          V      3  23   2  s  1/2     -42.832343     2     4    core     -
          V      3  23   2  p  1/2     -35.957983
          V      3  23   2  p  3/2     -35.437638     6    10    core     -
          V      3  23   3  s  1/2      -3.837047     2    12    core     -
          V      3  23   3  p  1/2      -1.988005
          V      3  23   3  p  3/2      -1.927526     6    18    core     -

          Cr     4  24   1  s  1/2    -430.188862     2     2    core     -
          Cr     4  24   2  s  1/2     -47.973453     2     4    core     -
          Cr     4  24   2  p  1/2     -40.668906
          Cr     4  24   2  p  3/2     -40.034778     6    10    core     -
          Cr     4  24   3  s  1/2      -4.411304     2    12    core     -
          Cr     4  24   3  p  1/2      -2.386581
          Cr     4  24   3  p  3/2      -2.310563     6    18    core     -

          Ti     5  22   1  s  1/2    -355.543496     2     2    core     -
          Ti     5  22   2  s  1/2     -38.039258     2     4    core     -
          Ti     5  22   2  p  1/2     -31.596511
          Ti     5  22   2  p  3/2     -31.173442     6    10    core     -
          Ti     5  22   3  s  1/2      -3.304493     2    12    core     -
          Ti     5  22   3  p  1/2      -1.624330
          Ti     5  22   3  p  3/2      -1.576641     6    18    core     -

          V      6  23   1  s  1/2    -391.963786     2     2    core     -
          V      6  23   2  s  1/2     -42.899545     2     4    core     -
          V      6  23   2  p  1/2     -36.025822
          V      6  23   2  p  3/2     -35.505421     6    10    core     -
          V      6  23   3  s  1/2      -3.877171     2    12    core     -
          V      6  23   3  p  1/2      -2.024822
          V      6  23   3  p  3/2      -1.963901     6    18    core     -

          Cr     7  24   1  s  1/2    -430.224912     2     2    core     -
          Cr     7  24   2  s  1/2     -48.007391     2     4    core     -
          Cr     7  24   2  p  1/2     -40.703311
          Cr     7  24   2  p  3/2     -40.069142     6    10    core     -
          Cr     7  24   3  s  1/2      -4.427902     2    12    core     -
          Cr     7  24   3  p  1/2      -2.401192
          Cr     7  24   3  p  3/2      -2.324858     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29117723      -345265.799    -0.997
   1   1s1/2  1/2  -1   2    -109.29116573       345265.816     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.64676920       -23316.311    -1.000
   1   2s1/2  1/2  -1   3      -6.64675576        23316.307     1.000
                                                     -0.004    -0.000

   1   2p3/2 -3/2  -2  18      -3.85945304        -3539.662    -1.000
   1   2p3/2 -1/2  -2   3      -3.85944767        -1180.380    -0.333
   1   2p1/2 -1/2   1   5      -3.89172802        -5997.754     0.333
   1   2p3/2  1/2  -2   3      -3.85944231         1179.396     0.334
   1   2p1/2  1/2   1   3      -3.89173339         5998.737    -0.333
   1   2p3/2  3/2  -2   3      -3.85943694         3539.663     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:  0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.47196218     -1761374.663    -0.992
   2   1s1/2  1/2  -1   2    -355.47195743      1761374.671     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -37.97023607      -154116.048    -0.999
   2   2s1/2  1/2  -1   2     -37.97018497       154116.301     0.999
                                                      0.253    -0.000

   2   2p3/2 -3/2  -2  10     -31.10388933       -25846.821    -0.998
   2   2p3/2 -1/2  -2   4     -31.10387535        -8616.330    -0.333
   2   2p1/2 -1/2   1   5     -31.52688084       -45068.409     0.332
   2   2p3/2  1/2  -2   3     -31.10386137         8614.898     0.333
   2   2p1/2  1/2   1   3     -31.52689459        45069.797    -0.332
   2   2p3/2  3/2  -2   2     -31.10384740        25846.864     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.26275107       -21007.373    -1.000
   2   3s1/2  1/2  -1   3      -3.26260302        21007.339     1.000
                                                     -0.033     0.000

   2   3p3/2 -3/2  -2  14      -1.53918540        -2917.835    -1.000
   2   3p3/2 -1/2  -2   4      -1.53913634         -975.168    -0.330
   2   3p1/2 -1/2   1   5      -1.58635827        -5101.491     0.330
   2   3p3/2  1/2  -2   3      -1.53908738          970.076     0.336
   2   3p1/2  1/2   1   3      -1.58640729         5106.588    -0.336
   2   3p3/2  3/2  -2   3      -1.53903852         2917.827     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.226
                                      (S)             0.228
  *********************************************************


          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   8    -391.89388838     -2023760.093    -0.991
   3   1s1/2  1/2  -1   2    -391.89388281      2023760.112     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.83238905      -180147.821    -0.998
   3   2s1/2  1/2  -1   3     -42.83229710       180148.299     0.998
                                                      0.478    -0.000

   3   2p3/2 -3/2  -2   9     -35.43767507       -30278.044    -0.998
   3   2p3/2 -1/2  -2   3     -35.43765035       -10093.900    -0.333
   3   2p1/2 -1/2   1   5     -35.95797085       -53016.216     0.332
   3   2p3/2  1/2  -2   3     -35.43762564        10091.490     0.333
   3   2p1/2  1/2   1   3     -35.95799509        53018.545    -0.332
   3   2p3/2  3/2  -2   2     -35.43760094        30278.125     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.83716947       -25146.545    -1.000
   3   3s1/2  1/2  -1   3      -3.83692549        25146.427     1.000
                                                     -0.117     0.000

   3   3p3/2 -3/2  -2  14      -1.92764625        -3544.986    -1.000
   3   3p3/2 -1/2  -2   4      -1.92756586        -1185.643    -0.330
   3   3p1/2 -1/2   1   5      -1.98796545        -6225.030     0.330
   3   3p3/2  1/2  -2   3      -1.92748568         1177.718     0.337
   3   3p1/2  1/2   1   3      -1.98804580         6232.980    -0.337
   3   3p3/2  3/2  -2   3      -1.92740572         3544.959     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.377
                                      (S)             0.379
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000099

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.18875497     -2312253.140    -0.990
   4   1s1/2  1/2  -1   2    -430.18897000      2312250.169     0.990
                                                     -2.971     0.000

   4   2s1/2 -1/2  -1   7     -47.96593166      -209254.639    -0.998
   4   2s1/2  1/2  -1   3     -47.98097638       209172.329     0.998
                                                    -82.309     0.000

   4   2p3/2 -3/2  -2   9     -40.02885502       -35219.577    -0.998
   4   2p3/2 -1/2  -2   4     -40.03275661       -11558.685    -0.349
   4   2p1/2 -1/2   1   5     -40.67088613       -62100.717     0.348
   4   2p3/2  1/2  -2   3     -40.03670537        11926.494     0.316
   4   2p1/2  1/2   1   3     -40.66702270        61747.032    -0.315
   4   2p3/2  3/2  -2   3     -40.04070308        35205.663     0.998
                                                      0.210     0.000

   4   3s1/2 -1/2  -1  10      -4.39342796       -29767.603    -1.000
   4   3s1/2  1/2  -1   3      -4.42918044        29799.454     1.000
                                                     31.850    -0.000

   4   3p3/2 -3/2  -2  13      -2.29313763        -4242.315    -1.000
   4   3p3/2 -1/2  -2   4      -2.30176692        -1163.734    -0.643
   4   3p1/2 -1/2   1   5      -2.39540273        -7752.395     0.643
   4   3p3/2  1/2  -2   4      -2.31240926         2323.090    -0.132
   4   3p1/2  1/2   1   4      -2.38471331         6585.785     0.133
   4   3p3/2  3/2  -2   3      -2.32799121         4249.623     1.000
                                                      0.054    -0.000

  ---------------------------------------------------------
                                                    -53.167
                                      (S)           -53.430
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004640

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.54349745     -1761374.902    -0.992
   5   1s1/2  1/2  -1   2    -355.54349553      1761374.903     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.03927596      -154133.469    -0.999
   5   2s1/2  1/2  -1   2     -38.03924054       154133.654     0.999
                                                      0.184    -0.000

   5   2p3/2 -3/2  -2  10     -31.17345674       -25849.716    -0.998
   5   2p3/2 -1/2  -2   4     -31.17344724        -8617.064    -0.333
   5   2p1/2 -1/2   1   5     -31.59650614       -45073.521     0.332
   5   2p3/2  1/2  -2   3     -31.17343774         8616.091     0.333
   5   2p1/2  1/2   1   3     -31.59651547        45074.462    -0.332
   5   2p3/2  3/2  -2   2     -31.17342823        25849.747     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.30454654       -21108.247    -1.000
   5   3s1/2  1/2  -1   3      -3.30443969        21108.240     1.000
                                                     -0.007     0.000

   5   3p3/2 -3/2  -2  14      -1.57669385        -2940.168    -1.000
   5   3p3/2 -1/2  -2   4      -1.57665833         -981.903    -0.331
   5   3p1/2 -1/2   1   5      -1.62431264        -5140.480     0.331
   5   3p3/2  1/2  -2   3      -1.57662285          978.220     0.335
   5   3p1/2  1/2   1   3      -1.62434814         5144.165    -0.335
   5   3p3/2  3/2  -2   3      -1.57658744         2940.165     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.177
                                      (S)             0.178
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000080

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -391.96378770     -2023760.482    -0.991
   6   1s1/2  1/2  -1   2    -391.96378476      2023760.492     0.991
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   7     -42.89958075      -180166.765    -0.998
   6   2s1/2  1/2  -1   2     -42.89950957       180167.144     0.998
                                                      0.379    -0.000

   6   2p3/2 -3/2  -2   9     -35.50544986       -30281.169    -0.998
   6   2p3/2 -1/2  -2   3     -35.50543092       -10094.657    -0.333
   6   2p1/2 -1/2   1   5     -36.02581264       -53021.774     0.332
   6   2p3/2  1/2  -2   3     -35.50541198        10092.810     0.333
   6   2p1/2  1/2   1   3     -36.02583121        53023.556    -0.332
   6   2p3/2  3/2  -2   2     -35.50539304        30281.233     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.87726662       -25251.879    -1.000
   6   3s1/2  1/2  -1   3      -3.87707486        25251.796     1.000
                                                     -0.083     0.000

   6   3p3/2 -3/2  -2  14      -1.96399579        -3568.569    -1.000
   6   3p3/2 -1/2  -2   4      -1.96393261        -1192.647    -0.330
   6   3p1/2 -1/2   1   5      -2.02479009        -6266.375     0.330
   6   3p3/2  1/2  -2   3      -1.96386956         1186.420     0.336
   6   3p1/2  1/2   1   3      -2.02485327         6272.621    -0.336
   6   3p3/2  3/2  -2   3      -1.96380664         3568.549     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.304
                                      (S)             0.306
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000057

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22480288     -2312254.066    -0.990
   7   1s1/2  1/2  -1   2    -430.22502100      2312251.056     0.990
                                                     -3.010     0.000

   7   2s1/2 -1/2  -1   7     -47.99977023      -209268.448    -0.998
   7   2s1/2  1/2  -1   3     -48.01501357       209185.055     0.998
                                                    -83.393     0.000

   7   2p3/2 -3/2  -2   9     -40.06314080       -35221.883    -0.998
   7   2p3/2 -1/2  -2   4     -40.06709317       -11557.134    -0.349
   7   2p1/2 -1/2   1   5     -40.70531828       -62106.687     0.348
   7   2p3/2  1/2  -2   3     -40.07109394        11929.789     0.316
   7   2p1/2  1/2   1   3     -40.70140396        61748.340    -0.315
   7   2p3/2  3/2  -2   3     -40.07514496        35207.787     0.998
                                                      0.213     0.000

   7   3s1/2 -1/2  -1  10      -4.40978097       -29839.916    -1.000
   7   3s1/2  1/2  -1   3      -4.44602404        29871.986     1.000
                                                     32.070    -0.000

   7   3p3/2 -3/2  -2  13      -2.30718299        -4258.648    -1.000
   7   3p3/2 -1/2  -2   4      -2.31591099        -1167.887    -0.645
   7   3p1/2 -1/2   1   5      -2.41016399        -7781.796     0.645
   7   3p3/2  1/2  -2   4      -2.32668765         2344.092    -0.137
   7   3p1/2  1/2   1   4      -2.39934023         6598.295     0.137
   7   3p3/2  3/2  -2   3      -2.34253471         4265.981     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -54.083
                                      (S)           -54.333
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003640


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0430213216
                  INT       -0.0430213216     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004178038
                  INT       -0.0004178038     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000531633
                  INT        0.0000531633     RAT   1.0000000000
 IT   2  charge   DNS       -0.0127030585
                  INT       -0.0127030585     RAT   1.0000000000
 IT   2  spin     DNS       -0.0066375109
                  INT       -0.0066375109     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001305665
                  INT       -0.0001305665     RAT   1.0000000000
 IT   3  charge   DNS       -0.0052822980
                  INT       -0.0052822980     RAT   1.0000000000
 IT   3  spin     DNS       -0.0082621786
                  INT       -0.0082621786     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001249482
                  INT        0.0001249482     RAT   1.0000000000
 IT   4  charge   DNS       -0.0093740599
                  INT       -0.0093740599     RAT   1.0000000000
 IT   4  spin     DNS       -0.0107245923
                  INT       -0.0107245923     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002497053
                  INT        0.0002497053     RAT   1.0000000000
 IT   5  charge   DNS       -0.0746826244
                  INT       -0.0746826244     RAT   1.0000000000
 IT   5  spin     DNS       -0.0037077860
                  INT       -0.0037077860     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0003140184
                  INT       -0.0003140184     RAT   1.0000000000
 IT   6  charge   DNS       -0.0820583788
                  INT       -0.0820583788     RAT   1.0000000000
 IT   6  spin     DNS       -0.0040011215
                  INT       -0.0040011215     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0006155871
                  INT       -0.0006155871     RAT   1.0000000000
 IT   7  charge   DNS       -0.0712854977
                  INT       -0.0712854977     RAT   1.0000000000
 IT   7  spin     DNS        0.0111980490
                  INT        0.0111980490     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0022928538
                  INT       -0.0022928538     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1817037366
 <SCF>:     TOTDOSEF    23.4702291547  TOTDOSEFX   23.4702291547

 <CHRDNS>:  TOTNOS       9.1817037366  DQ           0.1617037366
 <CHRDNS>:  TOTDOS      23.4702291547  TOTDOSX     23.4702291547


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.16170374 els.
 E_F CORRECTION     -0.00688974
 NEW FERMI ENERGY    0.74953643


  33 E= 0.7495 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0818   1.0407    0.0111  -0.0023  -0.00000  0.00000    -6.19 s      0.01
  p    1.0592   1.5550    0.0861  -0.0091   0.00183 -0.00004     0.03 ns     0.00
  d    1.5588   0.3406    0.1562   0.0023  -0.00659  0.00004    -0.02 cor    0.01
  f    0.3978   0.0637    0.0288   0.0008  -0.00218  0.00007   -0.01
 sum   3.0977   2.9999    0.2822  -0.0083  -0.00695  0.00006    -6.20 v+c   -6.19
 E_band         1.40820006 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7495 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0841   0.5730    0.0081  -0.0025  -0.00000  0.00000   -12.39 s      0.23
  p    1.2144   0.7081    0.0162  -0.0040   0.00071 -0.00009    -0.08 ns    -0.00
  d   12.5529   2.5011   -1.2566  -0.0193   0.11689 -0.00175    -0.27 cor    0.23
  f    0.3880   0.0722    0.0277   0.0007  -0.00160  0.00007   -0.01
 sum  14.2394   3.8545   -1.2046  -0.0251   0.11601 -0.00177   -12.76 v+c  -12.53
 E_band         2.35608136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7495 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0815   0.6293    0.0084  -0.0025  -0.00000  0.00000   -12.61 s      0.38
  p    1.1428   0.7993    0.0317  -0.0049   0.00085 -0.00008    -0.04 ns    -0.00
  d   10.5974   3.5109   -0.3267  -0.0452   0.07066 -0.00014     0.12 cor    0.38
  f    0.3853   0.0695    0.0276   0.0007  -0.00165  0.00007   -0.01
 sum  12.2069   5.0090   -0.2591  -0.0520   0.06986 -0.00015   -12.54 v+c  -12.17
 E_band         3.07044607 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7495 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0810   0.6752    0.0082   0.0032  -0.00000 -0.00000    22.00 s    -53.43
  p    1.1149   0.8676    0.0362   0.0041   0.00101 -0.00014    -0.22 ns     0.26
  d    9.5168   4.5756   -0.4071   0.2548   0.08796 -0.00225    -1.80 cor  -53.17
  f    0.3782   0.0670    0.0293   0.0010  -0.00158  0.00008   -0.01
 sum  11.0909   6.1854   -0.3334   0.2631   0.08739 -0.00232    19.97 v+c  -33.20
 E_band         3.77427535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7495 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1980   0.5597    0.0234  -0.0019  -0.00000  0.00000    -9.31 s      0.18
  p    1.0259   0.7896    0.0294  -0.0034  -0.00060 -0.00004    -0.02 ns    -0.00
  d    9.3224   2.4509    0.3993  -0.0304  -0.00637 -0.00107    -0.13 cor    0.18
  f    0.2708   0.0763    0.0034   0.0008  -0.00137 -0.00001   -0.01
 sum  10.8172   3.8765    0.4554  -0.0349  -0.00834 -0.00112    -9.47 v+c   -9.30
 E_band         2.24072130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7495 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2063   0.6104    0.0250  -0.0021  -0.00000  0.00000   -10.21 s      0.31
  p    1.0055   0.8665    0.0379  -0.0041  -0.00048 -0.00004    -0.00 ns    -0.00
  d   15.7943   3.4574    1.0467  -0.0460   0.01672 -0.00143    -0.27 cor    0.30
  f    0.2618   0.0738    0.0030   0.0008  -0.00135 -0.00000   -0.01
 sum  17.2678   5.0082    1.1125  -0.0515   0.01488 -0.00147   -10.49 v+c  -10.19
 E_band         2.93457077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7495 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2158   0.6457    0.0269   0.0037  -0.00000 -0.00000    22.54 s    -54.33
  p    1.0093   0.9130    0.0408   0.0048  -0.00039 -0.00010    -0.17 ns     0.25
  d   23.8506   4.3912    4.0392   0.3992   0.28062 -0.01074    -5.78 cor  -54.08
  f    0.2519   0.0711    0.0036   0.0010  -0.00130 -0.00000   -0.01
 sum  25.3276   6.0210    4.1105   0.4088   0.27893 -0.01084    16.58 v+c  -37.50
 E_band         3.57758684 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.4702   9.0200             0.1208           -0.00415
 E_band         5.17846318 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.999919937961341     
 <SCF>:   QEL    21.854451132076580     
 <SCF>:   QEL    23.009024683792020     
 <SCF>:   QEL    24.185357235067951     
 <SCF>:   QEL    21.876502870764455     
 <SCF>:   QEL    23.008165672314558     
 <SCF>:   QEL    24.021043455855278     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.99992  -0.00008  -0.00000    1   0.05075  -0.03555
       2   721  22  21.85445  -0.14555   0.00000    1   0.05075  -0.03555
       3   721  23  23.00902   0.00902   0.00000    1   0.05075  -0.03555
       4   721  24  24.18536   0.18536  -0.00000    1   0.05075  -0.03555
       5   721  22  21.87650  -0.12350   0.00000    2  -0.05075   0.03555
       6   721  23  23.00817   0.00817   0.00000    2  -0.05075   0.03555
       7   721  24  24.02104   0.02104   0.00000    2  -0.05075   0.03555

     total energy       -3094.20537152

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.764423
 *******************************************************************************

     rms-error for type  1:  V =  4.4867D-01     B =  4.2090D-03
     rms-error for type  2:  V =  1.2832D+00     B =  7.6185D-03
     rms-error for type  3:  V =  4.2359D-01     B =  1.2281D-02
     rms-error for type  4:  V =  1.0577D+00     B =  5.6004D-02
     rms-error for type  5:  V =  5.4883D-01     B =  1.0541D-02
     rms-error for type  6:  V =  4.3334D-01     B =  1.1912D-02
     rms-error for type  7:  V =  6.9500D-01     B =  3.3515D-02
     iter.   4     average:  V =  1.2832D+00     B =  5.6004D-02

     execution time for last iteration        12.436 sec


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


 *******************************************************************************
   4 ERR 0.128E+01 0.560E-01 EF  0.74954 -0.00689 D  23.470 M   0.1208  -0.0041
     ETOT      -3094.20537152    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.550

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.295354     2     2    core     -
          Al     1  13   2  s  1/2      -6.650792     2     4    core     -
          Al     1  13   2  p  1/2      -3.895722
          Al     1  13   2  p  3/2      -3.863433     6    10    core     -

          Ti     2  22   1  s  1/2    -355.490216     2     2    core     -
          Ti     2  22   2  s  1/2     -37.987731     2     4    core     -
          Ti     2  22   2  p  1/2     -31.544566
          Ti     2  22   2  p  3/2     -31.121534     6    10    core     -
          Ti     2  22   3  s  1/2      -3.273975     2    12    core     -
          Ti     2  22   3  p  1/2      -1.597006
          Ti     2  22   3  p  3/2      -1.549659     6    18    core     -

          V      3  23   1  s  1/2    -391.911675     2     2    core     -
          V      3  23   2  s  1/2     -42.849492     2     4    core     -
          V      3  23   2  p  1/2     -35.975304
          V      3  23   2  p  3/2     -35.454944     6    10    core     -
          V      3  23   3  s  1/2      -3.847036     2    12    core     -
          V      3  23   3  p  1/2      -1.997340
          V      3  23   3  p  3/2      -1.936767     6    18    core     -

          Cr     4  24   1  s  1/2    -430.197608     2     2    core     -
          Cr     4  24   2  s  1/2     -47.984043     2     4    core     -
          Cr     4  24   2  p  1/2     -40.679342
          Cr     4  24   2  p  3/2     -40.045224     6    10    core     -
          Cr     4  24   3  s  1/2      -4.417814     2    12    core     -
          Cr     4  24   3  p  1/2      -2.392582
          Cr     4  24   3  p  3/2      -2.316483     6    18    core     -

          Ti     5  22   1  s  1/2    -355.557992     2     2    core     -
          Ti     5  22   2  s  1/2     -38.053519     2     4    core     -
          Ti     5  22   2  p  1/2     -31.610858
          Ti     5  22   2  p  3/2     -31.187781     6    10    core     -
          Ti     5  22   3  s  1/2      -3.313565     2    12    core     -
          Ti     5  22   3  p  1/2      -1.632807
          Ti     5  22   3  p  3/2      -1.585049     6    18    core     -

          V      6  23   1  s  1/2    -391.978312     2     2    core     -
          V      6  23   2  s  1/2     -42.913891     2     4    core     -
          V      6  23   2  p  1/2     -36.040268
          V      6  23   2  p  3/2     -35.519857     6    10    core     -
          V      6  23   3  s  1/2      -3.885557     2    12    core     -
          V      6  23   3  p  1/2      -2.032630
          V      6  23   3  p  3/2      -1.971628     6    18    core     -

          Cr     7  24   1  s  1/2    -430.241943     2     2    core     -
          Cr     7  24   2  s  1/2     -48.026262     2     4    core     -
          Cr     7  24   2  p  1/2     -40.722043
          Cr     7  24   2  p  3/2     -40.087882     6    10    core     -
          Cr     7  24   3  s  1/2      -4.441486     2    12    core     -
          Cr     7  24   3  p  1/2      -2.414116
          Cr     7  24   3  p  3/2      -2.337678     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.29536158      -345266.237    -0.997
   1   1s1/2  1/2  -1   2    -109.29534602       345266.261     0.997
                                                      0.024    -0.000

   1   2s1/2 -1/2  -1  12      -6.65080094       -23317.802    -1.000
   1   2s1/2  1/2  -1   3      -6.65078259        23317.796     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.86344422        -3539.981    -1.000
   1   2p3/2 -1/2  -2   3      -3.86343688        -1180.668    -0.333
   1   2p1/2 -1/2   1   5      -3.89571822        -5998.105     0.332
   1   2p3/2  1/2  -2   3      -3.86342954         1179.321     0.334
   1   2p1/2  1/2   1   3      -3.89572556         5999.450    -0.334
   1   2p3/2  3/2  -2   3      -3.86342220         3539.983     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.49021898     -1761374.927    -0.992
   2   1s1/2  1/2  -1   2    -355.49021218      1761374.940     0.992
                                                      0.013    -0.000

   2   2s1/2 -1/2  -1   8     -37.98776288      -154120.754    -0.999
   2   2s1/2  1/2  -1   3     -37.98769842       154121.070     0.999
                                                      0.316    -0.000

   2   2p3/2 -3/2  -2  10     -31.12156031       -25847.605    -0.998
   2   2p3/2 -1/2  -2   3     -31.12154257        -8616.786    -0.333
   2   2p1/2 -1/2   1   5     -31.54455776       -45069.560     0.332
   2   2p3/2  1/2  -2   3     -31.12152483         8614.969     0.333
   2   2p1/2  1/2   1   3     -31.54457521        45071.322    -0.332
   2   2p3/2  3/2  -2   2     -31.12150709        25847.659     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.27406851       -21027.515    -1.000
   2   3s1/2  1/2  -1   3      -3.27388111        21027.476     1.000
                                                     -0.039     0.000

   2   3p3/2 -3/2  -2  14      -1.54975181        -2922.365    -1.000
   2   3p3/2 -1/2  -2   4      -1.54968956         -977.367    -0.330
   2   3p1/2 -1/2   1   5      -1.59697547        -5108.566     0.330
   2   3p3/2  1/2  -2   3      -1.54962747          970.911     0.337
   2   3p1/2  1/2   1   3      -1.59703762         5115.029    -0.337
   2   3p3/2  3/2  -2   3      -1.54956554         2922.357     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.287
                                      (S)             0.289
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000190

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -391.91167937     -2023760.057    -0.991
   3   1s1/2  1/2  -1   2    -391.91167144      2023760.085     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.84955599      -180153.248    -0.998
   3   2s1/2  1/2  -1   3     -42.84942888       180153.908     0.998
                                                      0.660    -0.000

   3   2p3/2 -3/2  -2   9     -35.45499501       -30278.904    -0.998
   3   2p3/2 -1/2  -2   3     -35.45496081       -10094.655    -0.333
   3   2p1/2 -1/2   1   5     -35.97528735       -53017.248     0.332
   3   2p3/2  1/2  -2   3     -35.45492661        10091.319     0.333
   3   2p1/2  1/2   1   3     -35.97532090        53020.471    -0.332
   3   2p3/2  3/2  -2   2     -35.45489242        30279.015     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  11      -3.84720525       -25170.761    -1.000
   3   3s1/2  1/2  -1   3      -3.84686724        25170.602     1.000
                                                     -0.159     0.000

   3   3p3/2 -3/2  -2  14      -1.93693393        -3550.322    -1.000
   3   3p3/2 -1/2  -2   4      -1.93682236        -1188.972    -0.328
   3   3p1/2 -1/2   1   5      -1.99728467        -6232.649     0.328
   3   3p3/2  1/2  -2   3      -1.93671121         1177.986     0.338
   3   3p1/2  1/2   1   3      -1.99739605         6243.668    -0.338
   3   3p3/2  3/2  -2   3      -1.93660046         3550.287     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.525
                                      (S)             0.528
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000139

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19750561     -2312249.501    -0.990
   4   1s1/2  1/2  -1   2    -430.19771015      2312246.602     0.990
                                                     -2.899     0.000

   4   2s1/2 -1/2  -1   7     -47.97665419      -209253.507    -0.998
   4   2s1/2  1/2  -1   3     -47.99143319       209172.585     0.998
                                                    -80.922     0.000

   4   2p3/2 -3/2  -2   9     -40.03940698       -35219.042    -0.998
   4   2p3/2 -1/2  -2   4     -40.04323955       -11561.660    -0.349
   4   2p1/2 -1/2   1   5     -40.68128606       -62096.955     0.348
   4   2p3/2  1/2  -2   3     -40.04711764        11922.882     0.316
   4   2p1/2  1/2   1   3     -40.67749187        61749.618    -0.315
   4   2p3/2  3/2  -2   3     -40.05104291        35205.363     0.998
                                                      0.207     0.000

   4   3s1/2 -1/2  -1  10      -4.40025094       -29787.808    -1.000
   4   3s1/2  1/2  -1   3      -4.43537722        29819.179     1.000
                                                     31.371    -0.000

   4   3p3/2 -3/2  -2  13      -2.29936312        -4246.847    -1.000
   4   3p3/2 -1/2  -2   4      -2.30788563        -1165.650    -0.639
   4   3p1/2 -1/2   1   5      -2.40120486        -7759.599     0.639
   4   3p3/2  1/2  -2   4      -2.31837310         2303.302    -0.124
   4   3p1/2  1/2   1   4      -2.39067108         6614.807     0.124
   4   3p3/2  3/2  -2   3      -2.33360605         4254.038     1.000
                                                      0.051    -0.000

  ---------------------------------------------------------
                                                    -52.192
                                      (S)           -52.449
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004523

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.55799424     -1761374.714    -0.992
   5   1s1/2  1/2  -1   2    -355.55799056      1761374.720     0.992
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1   8     -38.05354640      -154136.774    -0.999
   5   2s1/2  1/2  -1   2     -38.05349102       154137.058     0.999
                                                      0.284    -0.000

   5   2p3/2 -3/2  -2  10     -31.18780376       -25850.214    -0.998
   5   2p3/2 -1/2  -2   3     -31.18778879        -8617.513    -0.333
   5   2p1/2 -1/2   1   5     -31.61085064       -45074.101     0.332
   5   2p3/2  1/2  -2   3     -31.18777381         8615.980     0.333
   5   2p1/2  1/2   1   3     -31.61086534        45075.585    -0.332
   5   2p3/2  3/2  -2   2     -31.18775884        25850.262     0.998
                                                     -0.001    -0.000

   5   3s1/2 -1/2  -1  11      -3.31364771       -21125.959    -1.000
   5   3s1/2  1/2  -1   3      -3.31348152        21125.946     1.000
                                                     -0.013     0.000

   5   3p3/2 -3/2  -2  14      -1.58513216        -2944.176    -1.000
   5   3p3/2 -1/2  -2   4      -1.58507680         -984.273    -0.330
   5   3p1/2 -1/2   1   5      -1.63277905        -5146.309     0.330
   5   3p3/2  1/2  -2   3      -1.58502157          978.538     0.336
   5   3p1/2  1/2   1   3      -1.63283432         5152.047    -0.336
   5   3p3/2  3/2  -2   3      -1.58496646         2944.172     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.276
                                      (S)             0.278
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000130

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -391.97831493     -2023760.051    -0.991
   6   1s1/2  1/2  -1   2    -391.97830997      2023760.069     0.991
                                                      0.018    -0.000

   6   2s1/2 -1/2  -1   7     -42.91394544      -180170.674    -0.998
   6   2s1/2  1/2  -1   3     -42.91383750       180171.245     0.998
                                                      0.572    -0.000

   6   2p3/2 -3/2  -2   9     -35.51990037       -30281.731    -0.998
   6   2p3/2 -1/2  -2   3     -35.51987156       -10095.332    -0.333
   6   2p1/2 -1/2   1   5     -36.04025344       -53022.279     0.332
   6   2p3/2  1/2  -2   3     -35.51984275        10092.522     0.333
   6   2p1/2  1/2   1   3     -36.04028169        53024.991    -0.332
   6   2p3/2  3/2  -2   2     -35.51981394        30281.828     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  11      -3.88570194       -25272.996    -1.000
   6   3s1/2  1/2  -1   3      -3.88541293        25272.866     1.000
                                                     -0.131     0.000

   6   3p3/2 -3/2  -2  14      -1.97177056        -3573.262    -1.000
   6   3p3/2 -1/2  -2   4      -1.97167523        -1195.807    -0.329
   6   3p1/2 -1/2   1   5      -2.03258274        -6272.830     0.329
   6   3p3/2  1/2  -2   3      -1.97158021         1186.422     0.337
   6   3p1/2  1/2   1   3      -2.03267796         6282.244    -0.337
   6   3p3/2  3/2  -2   3      -1.97148548         3573.231     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.456
                                      (S)             0.459
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.24183778     -2312250.340    -0.990
   7   1s1/2  1/2  -1   2    -430.24204750      2312247.375     0.990
                                                     -2.965     0.000

   7   2s1/2 -1/2  -1   7     -48.01870424      -209268.357    -0.998
   7   2s1/2  1/2  -1   3     -48.03382159       209185.583     0.998
                                                    -82.774     0.000

   7   2p3/2 -3/2  -2   9     -40.08193152       -35221.502    -0.998
   7   2p3/2 -1/2  -2   4     -40.08585068       -11558.522    -0.349
   7   2p1/2 -1/2   1   5     -40.72403234       -62104.623     0.348
   7   2p3/2  1/2  -2   3     -40.08981742        11928.006     0.316
   7   2p1/2  1/2   1   3     -40.72015140        61749.342    -0.315
   7   2p3/2  3/2  -2   3     -40.09383355        35207.511     0.998
                                                      0.211     0.000

   7   3s1/2 -1/2  -1  10      -4.42350924       -29865.532    -1.000
   7   3s1/2  1/2  -1   3      -4.45946264        29897.395     1.000
                                                     31.862    -0.000

   7   3p3/2 -3/2  -2  13      -2.32014330        -4264.481    -1.000
   7   3p3/2 -1/2  -2   4      -2.32882488        -1169.789    -0.643
   7   3p1/2 -1/2   1   5      -2.42299471        -7791.761     0.643
   7   3p3/2  1/2  -2   4      -2.33953245         2335.918    -0.133
   7   3p1/2  1/2   1   4      -2.41224040         6618.392     0.133
   7   3p3/2  3/2  -2   3      -2.35521424         4271.757     1.000
                                                      0.035    -0.000

  ---------------------------------------------------------
                                                    -53.630
                                      (S)           -53.877
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003552


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0418047506
                  INT       -0.0418047506     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004936396
                  INT       -0.0004936396     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000454853
                  INT        0.0000454853     RAT   1.0000000000
 IT   2  charge   DNS       -0.0124510911
                  INT       -0.0124510911     RAT   1.0000000000
 IT   2  spin     DNS       -0.0066900002
                  INT       -0.0066900002     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001292999
                  INT       -0.0001292999     RAT   1.0000000000
 IT   3  charge   DNS       -0.0037341159
                  INT       -0.0037341159     RAT   1.0000000000
 IT   3  spin     DNS       -0.0085821938
                  INT       -0.0085821938     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001465288
                  INT        0.0001465288     RAT   1.0000000000
 IT   4  charge   DNS       -0.0063843605
                  INT       -0.0063843605     RAT   1.0000000000
 IT   4  spin     DNS       -0.0108638123
                  INT       -0.0108638123     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002839102
                  INT        0.0002839102     RAT   1.0000000000
 IT   5  charge   DNS       -0.0724254858
                  INT       -0.0724254858     RAT   1.0000000000
 IT   5  spin     DNS       -0.0039676496
                  INT       -0.0039676496     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0002911073
                  INT       -0.0002911073     RAT   1.0000000000
 IT   6  charge   DNS       -0.0791596638
                  INT       -0.0791596638     RAT   1.0000000000
 IT   6  spin     DNS       -0.0044441874
                  INT       -0.0044441874     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0005619269
                  INT       -0.0005619269     RAT   1.0000000000
 IT   7  charge   DNS       -0.0652393111
                  INT       -0.0652393111     RAT   1.0000000000
 IT   7  spin     DNS        0.0114890566
                  INT        0.0114890566     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0021155862
                  INT       -0.0021155862     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1569829181
 <SCF>:     TOTDOSEF    23.7207565624  TOTDOSEFX   23.7207565624

 <CHRDNS>:  TOTNOS       9.1569829181  DQ           0.1369829181
 <CHRDNS>:  TOTDOS      23.7207565624  TOTDOSX     23.7207565624


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.13698292 els.
 E_F CORRECTION     -0.00577481
 NEW FERMI ENERGY    0.74376161


  33 E= 0.7438 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0814   1.0390    0.0107  -0.0023  -0.00000  0.00000    -6.09 s      0.02
  p    1.0693   1.5456    0.0825  -0.0090   0.00188 -0.00003     0.03 ns     0.00
  d    1.5138   0.3364    0.1505   0.0024  -0.00636  0.00000    -0.02 cor    0.02
  f    0.3892   0.0633    0.0269   0.0008  -0.00223  0.00006   -0.01
 sum   3.0537   2.9843    0.2706  -0.0081  -0.00671  0.00003    -6.09 v+c   -6.08
 E_band         1.39167109 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7438 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0859   0.5730    0.0079  -0.0025  -0.00000  0.00000   -12.36 s      0.29
  p    1.2823   0.7038    0.0066  -0.0038   0.00103 -0.00009    -0.08 ns    -0.00
  d   13.0005   2.5116   -1.3217  -0.0216   0.12285 -0.00161    -0.24 cor    0.29
  f    0.3814   0.0718    0.0265   0.0007  -0.00171  0.00006   -0.01
 sum  14.7502   3.8601   -1.2806  -0.0271   0.12216 -0.00163   -12.69 v+c  -12.41
 E_band         2.34178544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7438 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   0.6280    0.0082  -0.0025  -0.00000  0.00000   -12.61 s      0.53
  p    1.1990   0.7925    0.0242  -0.0048   0.00112 -0.00007    -0.04 ns    -0.00
  d   11.0891   3.5127   -0.3566  -0.0470   0.07457 -0.00001     0.16 cor    0.53
  f    0.3778   0.0690    0.0262   0.0007  -0.00175  0.00006   -0.01
 sum  12.7490   5.0022   -0.2980  -0.0537   0.07394 -0.00003   -12.50 v+c  -11.98
 E_band         3.04445456 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7438 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0826   0.6719    0.0080   0.0031  -0.00000 -0.00000    21.35 s    -52.45
  p    1.1665   0.8570    0.0285   0.0041   0.00126 -0.00014    -0.21 ns     0.26
  d   10.0257   4.5379   -0.5015   0.2550   0.09425 -0.00230    -1.83 cor  -52.19
  f    0.3699   0.0664    0.0277   0.0010  -0.00167  0.00007   -0.01
 sum  11.6447   6.1331   -0.4373   0.2631   0.09384 -0.00237    19.30 v+c  -32.89
 E_band         3.72039384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7438 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1952   0.5585    0.0223  -0.0019  -0.00000  0.00000    -9.10 s      0.28
  p    1.0586   0.7836    0.0239  -0.0033  -0.00049 -0.00004    -0.02 ns    -0.00
  d    9.3616   2.4528    0.3733  -0.0296  -0.00512 -0.00106    -0.13 cor    0.28
  f    0.2728   0.0752    0.0021   0.0008  -0.00144 -0.00001   -0.01
 sum  10.8882   3.8702    0.4216  -0.0339  -0.00704 -0.00111    -9.26 v+c   -8.99
 E_band         2.22340499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7438 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2028   0.6081    0.0239  -0.0020  -0.00000  0.00000    -9.99 s      0.46
  p    1.0331   0.8584    0.0331  -0.0040  -0.00039 -0.00004    -0.00 ns    -0.00
  d   15.6200   3.4577    1.0132  -0.0457   0.01306 -0.00130    -0.23 cor    0.46
  f    0.2634   0.0727    0.0018   0.0008  -0.00141 -0.00001   -0.01
 sum  17.1192   4.9969    1.0719  -0.0509   0.01127 -0.00134   -10.24 v+c   -9.78
 E_band         2.91122593 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7438 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2117   0.6447    0.0256   0.0037  -0.00000 -0.00000    22.60 s    -53.88
  p    1.0338   0.9069    0.0360   0.0049  -0.00029 -0.00010    -0.17 ns     0.25
  d   23.8718   4.5301    3.8345   0.4098   0.29869 -0.00953    -5.38 cor  -53.63
  f    0.2538   0.0700    0.0024   0.0010  -0.00136 -0.00000   -0.01
 sum  25.3711   6.1517    3.8986   0.4194   0.29705 -0.00963    17.04 v+c  -36.59
 E_band         3.63557625 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.7208   9.0200             0.1236           -0.00383
 E_band         5.14782310 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.984271661228133     
 <SCF>:   QEL    21.860142070562244     
 <SCF>:   QEL    23.002234835318639     
 <SCF>:   QEL    24.133115038275847     
 <SCF>:   QEL    21.870204957992396     
 <SCF>:   QEL    22.996887595703971     
 <SCF>:   QEL    24.151650179243962     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.98427  -0.01573   0.00000    1   0.02706  -0.01895
       2   721  22  21.86014  -0.13986   0.00000    1   0.02706  -0.01895
       3   721  23  23.00223   0.00223  -0.00000    1   0.02706  -0.01895
       4   721  24  24.13312   0.13312  -0.00000    1   0.02706  -0.01895
       5   721  22  21.87020  -0.12980   0.00000    2  -0.02706   0.01895
       6   721  23  22.99689  -0.00311  -0.00000    2  -0.02706   0.01895
       7   721  24  24.15165   0.15165  -0.00000    2  -0.02706   0.01895

     total energy       -3094.21485713

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.762985
 *******************************************************************************

     rms-error for type  1:  V =  3.7965D-01     B =  3.9744D-03
     rms-error for type  2:  V =  9.3791D-01     B =  7.9141D-03
     rms-error for type  3:  V =  3.0559D-01     B =  1.2169D-02
     rms-error for type  4:  V =  7.0428D-01     B =  5.3648D-02
     rms-error for type  5:  V =  8.0440D-01     B =  9.7649D-03
     rms-error for type  6:  V =  3.5265D-01     B =  1.1238D-02
     rms-error for type  7:  V =  9.7466D-01     B =  3.2565D-02
     iter.   5     average:  V =  9.7466D-01     B =  5.3648D-02

     execution time for last iteration        12.483 sec


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


 *******************************************************************************
   5 ERR 0.975E+00 0.536E-01 EF  0.74376 -0.00577 D  23.721 M   0.1236  -0.0038
     ETOT      -3094.21485713    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.561

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.300606     2     2    core     -
          Al     1  13   2  s  1/2      -6.655836     2     4    core     -
          Al     1  13   2  p  1/2      -3.900721
          Al     1  13   2  p  3/2      -3.868428     6    10    core     -

          Ti     2  22   1  s  1/2    -355.510095     2     2    core     -
          Ti     2  22   2  s  1/2     -38.006902     2     4    core     -
          Ti     2  22   2  p  1/2     -31.563902
          Ti     2  22   2  p  3/2     -31.140855     6    10    core     -
          Ti     2  22   3  s  1/2      -3.286191     2    12    core     -
          Ti     2  22   3  p  1/2      -1.608465
          Ti     2  22   3  p  3/2      -1.561031     6    18    core     -

          V      3  23   1  s  1/2    -391.931020     2     2    core     -
          V      3  23   2  s  1/2     -42.868265     2     4    core     -
          V      3  23   2  p  1/2     -35.994251
          V      3  23   2  p  3/2     -35.473875     6    10    core     -
          V      3  23   3  s  1/2      -3.857837     2    12    core     -
          V      3  23   3  p  1/2      -2.007405
          V      3  23   3  p  3/2      -1.946727     6    18    core     -

          Cr     4  24   1  s  1/2    -430.209192     2     2    core     -
          Cr     4  24   2  s  1/2     -47.997919     2     4    core     -
          Cr     4  24   2  p  1/2     -40.693023
          Cr     4  24   2  p  3/2     -40.058918     6    10    core     -
          Cr     4  24   3  s  1/2      -4.426852     2    12    core     -
          Cr     4  24   3  p  1/2      -2.400999
          Cr     4  24   3  p  3/2      -2.324803     6    18    core     -

          Ti     5  22   1  s  1/2    -355.575466     2     2    core     -
          Ti     5  22   2  s  1/2     -38.070844     2     4    core     -
          Ti     5  22   2  p  1/2     -31.628267
          Ti     5  22   2  p  3/2     -31.205182     6    10    core     -
          Ti     5  22   3  s  1/2      -3.325030     2    12    core     -
          Ti     5  22   3  p  1/2      -1.643585
          Ti     5  22   3  p  3/2      -1.595750     6    18    core     -

          V      6  23   1  s  1/2    -391.995597     2     2    core     -
          V      6  23   2  s  1/2     -42.931120     2     4    core     -
          V      6  23   2  p  1/2     -36.057590
          V      6  23   2  p  3/2     -35.537169     6    10    core     -
          V      6  23   3  s  1/2      -3.896142     2    12    core     -
          V      6  23   3  p  1/2      -2.042556
          V      6  23   3  p  3/2      -1.981462     6    18    core     -

          Cr     7  24   1  s  1/2    -430.249481     2     2    core     -
          Cr     7  24   2  s  1/2     -48.036474     2     4    core     -
          Cr     7  24   2  p  1/2     -40.731987
          Cr     7  24   2  p  3/2     -40.097845     6    10    core     -
          Cr     7  24   3  s  1/2      -4.448469     2    12    core     -
          Cr     7  24   3  p  1/2      -2.420582
          Cr     7  24   3  p  3/2      -2.344064     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.30061578      -345266.774    -0.997
   1   1s1/2  1/2  -1   2    -109.30059541       345266.807     0.997
                                                      0.033    -0.000

   1   2s1/2 -1/2  -1  12      -6.65584814       -23319.649    -1.000
   1   2s1/2  1/2  -1   3      -6.65582396        23319.643     1.000
                                                     -0.006    -0.000

   1   2p3/2 -3/2  -2  18      -3.86844299        -3540.378    -1.000
   1   2p3/2 -1/2  -2   4      -3.86843330        -1181.016    -0.332
   1   2p1/2 -1/2   1   5      -3.90071600        -5998.552     0.332
   1   2p3/2  1/2  -2   3      -3.86842361         1179.239     0.334
   1   2p1/2  1/2   1   3      -3.90072569         6000.327    -0.334
   1   2p3/2  3/2  -2   3      -3.86841392         3540.381     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.027
                                      (S)             0.027
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.51010003     -1761375.082    -0.992
   2   1s1/2  1/2  -1   2    -355.51009080      1761375.100     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.00694286      -154125.840    -0.999
   2   2s1/2  1/2  -1   3     -38.00686096       154126.239     0.999
                                                      0.399    -0.000

   2   2p3/2 -3/2  -2  10     -31.14088892       -25848.437    -0.998
   2   2p3/2 -1/2  -2   3     -31.14086631        -8617.315    -0.333
   2   2p1/2 -1/2   1   5     -31.56389085       -45070.736     0.332
   2   2p3/2  1/2  -2   3     -31.14084369         8614.999     0.333
   2   2p1/2  1/2   1   3     -31.56391310        45072.984    -0.332
   2   2p3/2  3/2  -2   2     -31.14082108        25848.505     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.28631053       -21050.212    -1.000
   2   3s1/2  1/2  -1   3      -3.28607169        21050.166     1.000
                                                     -0.046     0.000

   2   3p3/2 -3/2  -2  14      -1.56114986        -2927.463    -1.000
   2   3p3/2 -1/2  -2   4      -1.56107034         -979.969    -0.329
   2   3p1/2 -1/2   1   5      -1.60842580        -5116.400     0.329
   2   3p3/2  1/2  -2   3      -1.56099108          971.729     0.338
   2   3p1/2  1/2   1   3      -1.60850513         5124.647    -0.338
   2   3p3/2  3/2  -2   3      -1.56091209         2927.453     1.000
                                                     -0.003     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:  0.00000246

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -391.93102510     -2023759.832    -0.991
   3   1s1/2  1/2  -1   2    -391.93101438      2023759.871     0.991
                                                      0.039    -0.000

   3   2s1/2 -1/2  -1   7     -42.86835107      -180159.056    -0.998
   3   2s1/2  1/2  -1   3     -42.86817972       180159.946     0.998
                                                      0.890    -0.000

   3   2p3/2 -3/2  -2   9     -35.47394399       -30279.801    -0.998
   3   2p3/2 -1/2  -2   3     -35.47389787       -10095.542    -0.332
   3   2p1/2 -1/2   1   5     -35.99422867       -53018.232     0.332
   3   2p3/2  1/2  -2   3     -35.47385175        10091.043     0.333
   3   2p1/2  1/2   1   3     -35.99427392        53022.579    -0.332
   3   2p3/2  3/2  -2   2     -35.47380564        30279.951     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  11      -3.85806485       -25197.990    -1.000
   3   3s1/2  1/2  -1   3      -3.85760877        25197.777     1.000
                                                     -0.213     0.000

   3   3p3/2 -3/2  -2  14      -1.94695226        -3556.322    -1.000
   3   3p3/2 -1/2  -2   4      -1.94680147        -1192.927    -0.327
   3   3p1/2 -1/2   1   5      -2.00733036        -6240.999     0.326
   3   3p3/2  1/2  -2   3      -1.94665143         1178.099     0.340
   3   3p1/2  1/2   1   3      -2.00748071         6255.872    -0.340
   3   3p3/2  3/2  -2   3      -1.94650213         3556.275     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.712
                                      (S)             0.716
  *********************************************************


          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    -430.20909613     -2312245.039    -0.990
   4   1s1/2  1/2  -1   2    -430.20928819      2312242.227     0.990
                                                     -2.812     0.000

   4   2s1/2 -1/2  -1   7     -47.99069023      -209251.946    -0.998
   4   2s1/2  1/2  -1   3     -48.00514984       209172.693     0.998
                                                    -79.253     0.000

   4   2p3/2 -3/2  -2   9     -40.05322797       -35218.356    -0.998
   4   2p3/2 -1/2  -2   4     -40.05697757       -11565.226    -0.348
   4   2p1/2 -1/2   1   5     -40.69492358       -62092.357     0.347
   4   2p3/2  1/2  -2   3     -40.06077072        11918.532     0.317
   4   2p1/2  1/2   1   3     -40.69121259        61752.649    -0.316
   4   2p3/2  3/2  -2   3     -40.06460901        35204.961     0.998
                                                      0.202     0.000

   4   3s1/2 -1/2  -1  10      -4.40966643       -29812.232    -1.000
   4   3s1/2  1/2  -1   3      -4.44403893        29843.028     1.000
                                                     30.796    -0.000

   4   3p3/2 -3/2  -2  13      -2.30804977        -4252.350    -1.000
   4   3p3/2 -1/2  -2   4      -2.31644201        -1168.102    -0.634
   4   3p1/2 -1/2   1   5      -2.40938452        -7768.219     0.634
   4   3p3/2  1/2  -2   4      -2.32674104         2279.657    -0.113
   4   3p1/2  1/2   1   4      -2.39904009         6649.662     0.113
   4   3p3/2  3/2  -2   3      -2.34155762         4259.401     1.000
                                                      0.049    -0.000

  ---------------------------------------------------------
                                                    -51.018
                                      (S)           -51.269
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004380

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.57546840     -1761374.363    -0.992
   5   1s1/2  1/2  -1   2    -355.57546270      1761374.375     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.07088316      -154140.320    -0.999
   5   2s1/2  1/2  -1   3     -38.07080400       154140.724     0.999
                                                      0.404    -0.000

   5   2p3/2 -3/2  -2  10     -31.20521389       -25850.729    -0.998
   5   2p3/2 -1/2  -2   3     -31.20519240        -8618.021    -0.333
   5   2p1/2 -1/2   1   5     -31.62825639       -45074.657     0.332
   5   2p3/2  1/2  -2   3     -31.20517092         8615.822     0.333
   5   2p1/2  1/2   1   3     -31.62827749        45076.787    -0.332
   5   2p3/2  3/2  -2   2     -31.20514944        25850.798     0.998
                                                     -0.001    -0.000

   5   3s1/2 -1/2  -1  11      -3.32514794       -21146.234    -1.000
   5   3s1/2  1/2  -1   3      -3.32491127        21146.213     1.000
                                                     -0.021     0.000

   5   3p3/2 -3/2  -2  14      -1.59586838        -2948.781    -1.000
   5   3p3/2 -1/2  -2   4      -1.59578943         -987.041    -0.329
   5   3p1/2 -1/2   1   5      -1.64354616        -5152.960     0.329
   5   3p3/2  1/2  -2   3      -1.59571073          978.870     0.338
   5   3p1/2  1/2   1   3      -1.64362491         5161.134    -0.337
   5   3p3/2  3/2  -2   3      -1.59563230         2948.775     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.392
                                      (S)             0.395
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000187

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -391.99560089     -2023759.391    -0.991
   6   1s1/2  1/2  -1   2    -391.99559358      2023759.419     0.991
                                                      0.029    -0.000

   6   2s1/2 -1/2  -1   7     -42.93119643      -180174.790    -0.998
   6   2s1/2  1/2  -1   3     -42.93104377       180175.596     0.998
                                                      0.806    -0.000

   6   2p3/2 -3/2  -2   9     -35.53723044       -30282.297    -0.998
   6   2p3/2 -1/2  -2   3     -35.53718963       -10096.112    -0.333
   6   2p1/2 -1/2   1   5     -36.05756955       -53022.691     0.332
   6   2p3/2  1/2  -2   3     -35.53714883        10092.133     0.333
   6   2p1/2  1/2   1   3     -36.05760956        53026.533    -0.332
   6   2p3/2  3/2  -2   2     -35.53710804        30282.433     0.998
                                                     -0.002    -0.000

   6   3s1/2 -1/2  -1  11      -3.89634529       -25296.874    -1.000
   6   3s1/2  1/2  -1   3      -3.89593829        25296.683     1.000
                                                     -0.190     0.000

   6   3p3/2 -3/2  -2  14      -1.98166249        -3578.583    -1.000
   6   3p3/2 -1/2  -2   4      -1.98152810        -1199.524    -0.327
   6   3p1/2 -1/2   1   5      -2.04249002        -6280.010     0.327
   6   3p3/2  1/2  -2   3      -1.98139429         1186.310     0.339
   6   3p1/2  1/2   1   3      -2.04262411         6293.266    -0.339
   6   3p3/2  3/2  -2   3      -1.98126107         3578.539     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.641
                                      (S)             0.644
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000122

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.24938060     -2312245.678    -0.990
   7   1s1/2  1/2  -1   2    -430.24958058      2312242.763     0.990
                                                     -2.914     0.000

   7   2s1/2 -1/2  -1   7     -48.02898359      -209265.571    -0.998
   7   2s1/2  1/2  -1   3     -48.04396640       209183.454     0.998
                                                    -82.117     0.000

   7   2p3/2 -3/2  -2   9     -40.09194914       -35220.589    -0.998
   7   2p3/2 -1/2  -2   4     -40.09583274       -11559.841    -0.349
   7   2p1/2 -1/2   1   5     -40.73395817       -62101.546     0.348
   7   2p3/2  1/2  -2   3     -40.09976307        11925.930     0.316
   7   2p1/2  1/2   1   3     -40.73011297        61749.545    -0.315
   7   2p3/2  3/2  -2   3     -40.10374188        35206.711     0.998
                                                      0.210     0.000

   7   3s1/2 -1/2  -1  11      -4.43065175       -29884.772    -1.000
   7   3s1/2  1/2  -1   3      -4.46628586        29916.466     1.000
                                                     31.694    -0.000

   7   3p3/2 -3/2  -2  13      -2.32668585        -4268.882    -1.000
   7   3p3/2 -1/2  -2   4      -2.33531414        -1171.344    -0.641
   7   3p1/2 -1/2   1   5      -2.42935678        -7799.144     0.641
   7   3p3/2  1/2  -2   4      -2.34594352         2326.322    -0.128
   7   3p1/2  1/2   1   4      -2.41868098         6636.969     0.128
   7   3p3/2  3/2  -2   3      -2.36144432         4276.112     1.000
                                                      0.034    -0.000

  ---------------------------------------------------------
                                                    -53.094
                                      (S)           -53.338
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003477


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0412594964
                  INT       -0.0412594964     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005939198
                  INT       -0.0005939198     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000472777
                  INT        0.0000472777     RAT   1.0000000000
 IT   2  charge   DNS       -0.0103661131
                  INT       -0.0103661131     RAT   1.0000000000
 IT   2  spin     DNS       -0.0068665844
                  INT       -0.0068665844     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001296906
                  INT       -0.0001296906     RAT   1.0000000000
 IT   3  charge   DNS       -0.0020589079
                  INT       -0.0020589079     RAT   1.0000000000
 IT   3  spin     DNS       -0.0087317461
                  INT       -0.0087317461     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001390971
                  INT        0.0001390971     RAT   1.0000000000
 IT   4  charge   DNS       -0.0047602861
                  INT       -0.0047602861     RAT   1.0000000000
 IT   4  spin     DNS       -0.0111275175
                  INT       -0.0111275175     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002813875
                  INT        0.0002813875     RAT   1.0000000000
 IT   5  charge   DNS       -0.0719172586
                  INT       -0.0719172586     RAT   1.0000000000
 IT   5  spin     DNS       -0.0042414403
                  INT       -0.0042414403     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0002831753
                  INT       -0.0002831753     RAT   1.0000000000
 IT   6  charge   DNS       -0.0787391936
                  INT       -0.0787391936     RAT   1.0000000000
 IT   6  spin     DNS       -0.0048030287
                  INT       -0.0048030287     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0005714146
                  INT       -0.0005714146     RAT   1.0000000000
 IT   7  charge   DNS       -0.0670153788
                  INT       -0.0670153788     RAT   1.0000000000
 IT   7  spin     DNS        0.0101689622
                  INT        0.0101689622     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0022444851
                  INT       -0.0022444851     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.1484001143
 <SCF>:     TOTDOSEF    23.7444703877  TOTDOSEFX   23.7444703877

 <CHRDNS>:  TOTNOS       9.1484001143  DQ           0.1284001143
 <CHRDNS>:  TOTDOS      23.7444703877  TOTDOSX     23.7444703877


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.12840011 els.
 E_F CORRECTION     -0.00540758
 NEW FERMI ENERGY    0.73835403


  33 E= 0.7384 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0794   1.0376    0.0102  -0.0022  -0.00000  0.00000    -6.02 s      0.03
  p    1.0686   1.5369    0.0833  -0.0090   0.00164 -0.00004     0.03 ns     0.00
  d    1.4847   0.3320    0.1528   0.0022  -0.00562  0.00001    -0.02 cor    0.03
  f    0.3859   0.0627    0.0284   0.0008  -0.00187  0.00006   -0.01
 sum   3.0187   2.9692    0.2748  -0.0083  -0.00585  0.00003    -6.02 v+c   -6.00
 E_band         1.37494448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7384 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0852   0.5730    0.0076  -0.0024  -0.00000  0.00000   -12.22 s      0.37
  p    1.3066   0.7003    0.0025  -0.0038   0.00076 -0.00009    -0.09 ns    -0.00
  d   13.0857   2.5475   -1.3596  -0.0222   0.12493 -0.00159    -0.24 cor    0.37
  f    0.3787   0.0712    0.0279   0.0007  -0.00137  0.00006   -0.01
 sum  14.8562   3.8920   -1.3217  -0.0277   0.12432 -0.00162   -12.56 v+c  -12.19
 E_band         2.34590460 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7384 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   0.6265    0.0078  -0.0025  -0.00000  0.00000   -12.54 s      0.72
  p    1.2196   0.7861    0.0212  -0.0048   0.00086 -0.00008    -0.04 ns    -0.00
  d   11.1189   3.5392   -0.3860  -0.0478   0.07521 -0.00002     0.16 cor    0.71
  f    0.3742   0.0683    0.0275   0.0007  -0.00140  0.00006   -0.01
 sum  12.7952   5.0201   -0.3295  -0.0544   0.07467 -0.00003   -12.43 v+c  -11.72
 E_band         3.03564730 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7384 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0820   0.6691    0.0076   0.0030  -0.00000 -0.00000    20.68 s    -51.27
  p    1.1861   0.8477    0.0255   0.0038   0.00102 -0.00014    -0.21 ns     0.25
  d   10.0519   4.5495   -0.5509   0.2516   0.09602 -0.00228    -1.81 cor  -51.02
  f    0.3659   0.0656    0.0289   0.0009  -0.00132  0.00007   -0.01
 sum  11.6857   6.1319   -0.4889   0.2593   0.09572 -0.00235    18.65 v+c  -32.37
 E_band         3.69671698 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7384 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1922   0.5578    0.0227  -0.0019  -0.00000  0.00000    -9.10 s      0.40
  p    1.0637   0.7793    0.0226  -0.0033  -0.00072 -0.00004    -0.02 ns    -0.00
  d    9.4113   2.4775    0.3906  -0.0308  -0.00936 -0.00103    -0.12 cor    0.39
  f    0.2708   0.0745    0.0019   0.0008  -0.00138 -0.00001   -0.01
 sum  10.9380   3.8891    0.4378  -0.0352  -0.01146 -0.00108    -9.25 v+c   -8.86
 E_band         2.21999043 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7384 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1996   0.6062    0.0243  -0.0020  -0.00000  0.00000   -10.00 s      0.64
  p    1.0372   0.8515    0.0322  -0.0040  -0.00063 -0.00004    -0.00 ns    -0.00
  d   15.6889   3.4887    1.0635  -0.0476   0.00391 -0.00127    -0.22 cor    0.64
  f    0.2612   0.0719    0.0016   0.0007  -0.00135 -0.00001   -0.01
 sum  17.1869   5.0183    1.1215  -0.0529   0.00194 -0.00131   -10.24 v+c   -9.60
 E_band         2.90578273 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7384 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2083   0.6406    0.0260   0.0037  -0.00000 -0.00000    22.22 s    -53.34
  p    1.0385   0.8959    0.0348   0.0047  -0.00054 -0.00010    -0.16 ns     0.24
  d   23.7628   4.4954    4.0002   0.4074   0.26523 -0.00991    -5.53 cor  -53.09
  f    0.2513   0.0692    0.0022   0.0010  -0.00130 -0.00000   -0.01
 sum  25.2610   6.1010    4.0631   0.4168   0.26339 -0.01001    16.51 v+c  -36.58
 E_band         3.58358203 [Ry]
 -------------------------------------------------------------------------------
 TOT  23.7445   9.0200             0.1205           -0.00388
 E_band         5.11595473 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.969191445150933     
 <SCF>:   QEL    21.892049905713584     
 <SCF>:   QEL    23.020102912030140     
 <SCF>:   QEL    24.131946077022668     
 <SCF>:   QEL    21.889110173166770     
 <SCF>:   QEL    23.018272678942736     
 <SCF>:   QEL    24.101018305507310     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.96919  -0.03081  -0.00000    1   0.02340  -0.01639
       2   721  22  21.89205  -0.10795  -0.00000    1   0.02340  -0.01639
       3   721  23  23.02010   0.02010  -0.00000    1   0.02340  -0.01639
       4   721  24  24.13195   0.13195  -0.00000    1   0.02340  -0.01639
       5   721  22  21.88911  -0.11089  -0.00000    2  -0.02340   0.01639
       6   721  23  23.01827   0.01827  -0.00000    2  -0.02340   0.01639
       7   721  24  24.10102   0.10102   0.00000    2  -0.02340   0.01639

     total energy       -3094.22196332

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.761548
 *******************************************************************************

     rms-error for type  1:  V =  4.9819D-01     B =  3.9155D-03
     rms-error for type  2:  V =  5.0450D-01     B =  7.6697D-03
     rms-error for type  3:  V =  2.6721D-01     B =  1.1677D-02
     rms-error for type  4:  V =  7.0625D-01     B =  5.1935D-02
     rms-error for type  5:  V =  5.7659D-01     B =  9.6702D-03
     rms-error for type  6:  V =  2.8021D-01     B =  1.1096D-02
     rms-error for type  7:  V =  4.0838D-01     B =  3.1227D-02
     iter.   6     average:  V =  7.0625D-01     B =  5.1935D-02

     execution time for last iteration        13.182 sec


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


 *******************************************************************************
   6 ERR 0.706E+00 0.519E-01 EF  0.73835 -0.00541 D  23.744 M   0.1205  -0.0039
     ETOT      -3094.22196332    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.580

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.312630     2     2    core     -
          Al     1  13   2  s  1/2      -6.667424     2     4    core     -
          Al     1  13   2  p  1/2      -3.912214
          Al     1  13   2  p  3/2      -3.879913     6    10    core     -

          Ti     2  22   1  s  1/2    -355.543848     2     2    core     -
          Ti     2  22   2  s  1/2     -38.039636     2     4    core     -
          Ti     2  22   2  p  1/2     -31.596904
          Ti     2  22   2  p  3/2     -31.173833     6    10    core     -
          Ti     2  22   3  s  1/2      -3.306283     2    12    core     -
          Ti     2  22   3  p  1/2      -1.627192
          Ti     2  22   3  p  3/2      -1.579602     6    18    core     -

          V      3  23   1  s  1/2    -391.965210     2     2    core     -
          V      3  23   2  s  1/2     -42.901733     2     4    core     -
          V      3  23   2  p  1/2     -36.028003
          V      3  23   2  p  3/2     -35.507600     6    10    core     -
          V      3  23   3  s  1/2      -3.876559     2    12    core     -
          V      3  23   3  p  1/2      -2.024761
          V      3  23   3  p  3/2      -1.963889     6    18    core     -

          Cr     4  24   1  s  1/2    -430.229303     2     2    core     -
          Cr     4  24   2  s  1/2     -48.023118     2     4    core     -
          Cr     4  24   2  p  1/2     -40.717753
          Cr     4  24   2  p  3/2     -40.083679     6    10    core     -
          Cr     4  24   3  s  1/2      -4.443547     2    12    core     -
          Cr     4  24   3  p  1/2      -2.416518
          Cr     4  24   3  p  3/2      -2.340138     6    18    core     -

          Ti     5  22   1  s  1/2    -355.606893     2     2    core     -
          Ti     5  22   2  s  1/2     -38.102333     2     4    core     -
          Ti     5  22   2  p  1/2     -31.659871
          Ti     5  22   2  p  3/2     -31.236773     6    10    core     -
          Ti     5  22   3  s  1/2      -3.345795     2    12    core     -
          Ti     5  22   3  p  1/2      -1.663080
          Ti     5  22   3  p  3/2      -1.615102     6    18    core     -

          V      6  23   1  s  1/2    -392.025670     2     2    core     -
          V      6  23   2  s  1/2     -42.961504     2     4    core     -
          V      6  23   2  p  1/2     -36.088092
          V      6  23   2  p  3/2     -35.567657     6    10    core     -
          V      6  23   3  s  1/2      -3.914605     2    12    core     -
          V      6  23   3  p  1/2      -2.059822
          V      6  23   3  p  3/2      -1.998558     6    18    core     -

          Cr     7  24   1  s  1/2    -430.268329     2     2    core     -
          Cr     7  24   2  s  1/2     -48.061000     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755938
          Cr     7  24   2  p  3/2     -40.121835     6    10    core     -
          Cr     7  24   3  s  1/2      -4.466517     2    12    core     -
          Cr     7  24   3  p  1/2      -2.437550
          Cr     7  24   3  p  3/2      -2.360869     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.31264516      -345267.892    -0.997
   1   1s1/2  1/2  -1   2    -109.31261487       345267.942     0.997
                                                      0.051    -0.000

   1   2s1/2 -1/2  -1  12      -6.66744242       -23323.526    -1.000
   1   2s1/2  1/2  -1   3      -6.66740623        23323.518     1.000
                                                     -0.008    -0.000

   1   2p3/2 -3/2  -2  18      -3.87993519        -3541.213    -1.000
   1   2p3/2 -1/2  -2   4      -3.87992065        -1181.741    -0.332
   1   2p1/2 -1/2   1   5      -3.91220631        -5999.502     0.332
   1   2p3/2  1/2  -2   3      -3.87990611         1179.075     0.334
   1   2p1/2  1/2   1   3      -3.91222084         6002.163    -0.334
   1   2p3/2  3/2  -2   3      -3.87989159         3541.218     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.54385525     -1761375.039    -0.992
   2   1s1/2  1/2  -1   2    -355.54384105      1761375.068     0.992
                                                      0.030    -0.000

   2   2s1/2 -1/2  -1   8     -38.03969583      -154134.720    -0.999
   2   2s1/2  1/2  -1   3     -38.03957620       154135.300     0.999
                                                      0.580    -0.000

   2   2p3/2 -3/2  -2  10     -31.17388296       -25849.849    -0.998
   2   2p3/2 -1/2  -2   3     -31.17384982        -8618.330    -0.333
   2   2p1/2 -1/2   1   5     -31.59688788       -45072.621     0.332
   2   2p3/2  1/2  -2   3     -31.17381668         8614.937     0.333
   2   2p1/2  1/2   1   3     -31.59692048        45075.915    -0.332
   2   2p3/2  3/2  -2   2     -31.17378356        25849.947     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.30645809       -21091.590    -1.000
   2   3s1/2  1/2  -1   3      -3.30610818        21091.528     1.000
                                                     -0.062     0.000

   2   3p3/2 -3/2  -2  14      -1.57977623        -2936.701    -1.000
   2   3p3/2 -1/2  -2   4      -1.57965938         -985.006    -0.327
   2   3p1/2 -1/2   1   5      -1.62713483        -5130.283     0.327
   2   3p3/2  1/2  -2   3      -1.57954310          972.919     0.340
   2   3p1/2  1/2   1   3      -1.62725121         5142.378    -0.340
   2   3p3/2  3/2  -2   3      -1.57942739         2936.689     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.543
                                      (S)             0.547
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000360

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -391.96521844     -2023758.987    -0.991
   3   1s1/2  1/2  -1   2    -391.96520201      2023759.049     0.991
                                                      0.062    -0.000

   3   2s1/2 -1/2  -1   7     -42.90186633      -180169.277    -0.998
   3   2s1/2  1/2  -1   3     -42.90160067       180170.659     0.998
                                                      1.381    -0.000

   3   2p3/2 -3/2  -2   9     -35.50770691       -30281.323    -0.998
   3   2p3/2 -1/2  -2   3     -35.50763539       -10097.303    -0.332
   3   2p1/2 -1/2   1   5     -36.02796819       -53019.665     0.331
   3   2p3/2  1/2  -2   3     -35.50756390        10090.328     0.333
   3   2p1/2  1/2   1   3     -36.02803834        53026.404    -0.332
   3   2p3/2  3/2  -2   3     -35.50749242        30281.556     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  11      -3.87691242       -25248.773    -1.000
   3   3s1/2  1/2  -1   3      -3.87620558        25248.443     1.000
                                                     -0.331     0.000

   3   3p3/2 -3/2  -2  14      -1.96423743        -3567.489    -1.000
   3   3p3/2 -1/2  -2   4      -1.96400305        -1200.835    -0.323
   3   3p1/2 -1/2   1   5      -2.02464634        -6255.989     0.323
   3   3p3/2  1/2  -2   3      -1.96377047         1177.851     0.343
   3   3p1/2  1/2   1   3      -2.02487939         6279.043    -0.343
   3   3p3/2  3/2  -2   3      -1.96353965         3567.416     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.106
                                      (S)             1.113
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000284

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22921968     -2312235.554    -0.990
   4   1s1/2  1/2  -1   2    -430.22938598      2312232.923     0.990
                                                     -2.631     0.000

   4   2s1/2 -1/2  -1   7     -48.01622346      -209247.129    -0.998
   4   2s1/2  1/2  -1   3     -48.03001288       209171.385     0.998
                                                    -75.745     0.000

   4   2p3/2 -3/2  -2   9     -40.07825657       -35216.653    -0.998
   4   2p3/2 -1/2  -2   4     -40.08183200       -11572.631    -0.348
   4   2p1/2 -1/2   1   5     -40.71956250       -62082.247     0.346
   4   2p3/2  1/2  -2   3     -40.08544701        11909.335     0.318
   4   2p1/2  1/2   1   3     -40.71602603        61758.537    -0.316
   4   2p3/2  3/2  -2   3     -40.08910298        35203.852     0.998
                                                      0.193     0.000

   4   3s1/2 -1/2  -1  10      -4.42715405       -29857.839    -1.000
   4   3s1/2  1/2  -1   3      -4.45993896        29887.446     1.000
                                                     29.607    -0.000

   4   3p3/2 -3/2  -2  13      -2.32415960        -4262.655    -1.000
   4   3p3/2 -1/2  -2   4      -2.33227011        -1173.393    -0.624
   4   3p1/2 -1/2   1   5      -2.42440906        -7783.615     0.623
   4   3p3/2  1/2  -2   4      -2.34216426         2230.089    -0.091
   4   3p1/2  1/2   1   4      -2.41447138         6720.198     0.091
   4   3p3/2  3/2  -2   3      -2.35611770         4269.420     1.000
                                                      0.043    -0.000

  ---------------------------------------------------------
                                                    -48.532
                                      (S)           -48.769
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00004095

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.60689756     -1761373.337    -0.992
   5   1s1/2  1/2  -1   2    -355.60688767      1761373.362     0.992
                                                      0.025    -0.000

   5   2s1/2 -1/2  -1   8     -38.10239824      -154146.311    -0.999
   5   2s1/2  1/2  -1   3     -38.10226755       154146.974     0.999
                                                      0.663    -0.000

   5   2p3/2 -3/2  -2  10     -31.23682594       -25851.541    -0.998
   5   2p3/2 -1/2  -2   3     -31.23679038        -8619.020    -0.333
   5   2p1/2 -1/2   1   5     -31.65985374       -45075.345     0.332
   5   2p3/2  1/2  -2   3     -31.23675482         8615.379     0.333
   5   2p1/2  1/2   1   3     -31.65988868        45078.873    -0.332
   5   2p3/2  3/2  -2   2     -31.23671926        25851.654     0.998
                                                     -0.001    -0.000

   5   3s1/2 -1/2  -1  11      -3.34598953       -21183.823    -1.000
   5   3s1/2  1/2  -1   3      -3.34560050        21183.784     1.000
                                                     -0.040     0.000

   5   3p3/2 -3/2  -2  14      -1.61529576        -2957.309    -1.000
   5   3p3/2 -1/2  -2   4      -1.61516569         -992.563    -0.326
   5   3p1/2 -1/2   1   5      -1.66301632        -5164.878     0.326
   5   3p3/2  1/2  -2   3      -1.61503632          979.132     0.340
   5   3p1/2  1/2   1   3      -1.66314578         5178.315    -0.340
   5   3p3/2  3/2  -2   3      -1.61490764         2957.299     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.644
                                      (S)             0.649
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000306

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.02567629     -2023757.702    -0.991
   6   1s1/2  1/2  -1   2    -392.02566413      2023757.753     0.991
                                                      0.051    -0.000

   6   2s1/2 -1/2  -1   7     -42.96162887      -180181.514    -0.998
   6   2s1/2  1/2  -1   3     -42.96137898       180182.830     0.998
                                                      1.316    -0.000

   6   2p3/2 -3/2  -2   9     -35.56775735       -30283.140    -0.998
   6   2p3/2 -1/2  -2   3     -35.56769048       -10097.679    -0.332
   6   2p1/2 -1/2   1   5     -36.08805917       -53022.928     0.331
   6   2p3/2  1/2  -2   3     -35.56762363        10091.159     0.333
   6   2p1/2  1/2   1   3     -36.08812473        53029.224    -0.332
   6   2p3/2  3/2  -2   3     -35.56755680        30283.363     0.998
                                                     -0.003    -0.000

   6   3s1/2 -1/2  -1  10      -3.91493647       -25340.353    -1.000
   6   3s1/2  1/2  -1   3      -3.91427370        25340.030     1.000
                                                     -0.323     0.000

   6   3p3/2 -3/2  -2  14      -1.99888516        -3588.266    -1.000
   6   3p3/2 -1/2  -2   4      -1.99866577        -1207.000    -0.324
   6   3p1/2 -1/2   1   5      -2.05971395        -6292.355     0.324
   6   3p3/2  1/2  -2   3      -1.99844795         1185.488     0.343
   6   3p1/2  1/2   1   3      -2.05993224         6313.937    -0.342
   6   3p3/2  3/2  -2   3      -1.99823166         3588.194     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.039
                                      (S)             1.044
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000196

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.26823927     -2312235.876    -0.990
   7   1s1/2  1/2  -1   2    -430.26841911      2312233.067     0.990
                                                     -2.809     0.000

   7   2s1/2 -1/2  -1   7     -48.05364970      -209259.376    -0.998
   7   2s1/2  1/2  -1   3     -48.06835202       209178.631     0.998
                                                    -80.744     0.000

   7   2p3/2 -3/2  -2   9     -40.11605341       -35218.615    -0.998
   7   2p3/2 -1/2  -2   4     -40.11986289       -11562.567    -0.349
   7   2p1/2 -1/2   1   5     -40.75786974       -62095.004     0.347
   7   2p3/2  1/2  -2   3     -40.12371733        11921.583     0.316
   7   2p1/2  1/2   1   3     -40.75409902        61749.839    -0.315
   7   2p3/2  3/2  -2   3     -40.12761837        35204.970     0.998
                                                      0.206     0.000

   7   3s1/2 -1/2  -1  11      -4.44903509       -29924.501    -1.000
   7   3s1/2  1/2  -1   3      -4.48400021        29955.850     1.000
                                                     31.350    -0.000

   7   3p3/2 -3/2  -2  13      -2.34381836        -4278.015    -1.000
   7   3p3/2 -1/2  -2   4      -2.35233369        -1174.672    -0.637
   7   3p1/2 -1/2   1   5      -2.44611083        -7814.360     0.636
   7   3p3/2  1/2  -2   4      -2.36279773         2306.303    -0.118
   7   3p1/2  1/2   1   4      -2.43560100         6675.623     0.118
   7   3p3/2  3/2  -2   3      -2.37792198         4285.151     1.000
                                                      0.030    -0.000

  ---------------------------------------------------------
                                                    -51.968
                                      (S)           -52.204
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003319


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0414438449
                  INT       -0.0414438449     RAT   1.0000000000
 IT   1  spin     DNS        0.0000433355
                  INT        0.0000433355     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000363764
                  INT        0.0000363764     RAT   1.0000000000
 IT   2  charge   DNS       -0.0128579413
                  INT       -0.0128579413     RAT   1.0000000000
 IT   2  spin     DNS       -0.0073066854
                  INT       -0.0073066854     RAT   1.0000000000
 IT   2  orbital  DNS        0.0001268862
                  INT        0.0001268862     RAT   1.0000000000
 IT   3  charge   DNS       -0.0086978693
                  INT       -0.0086978693     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075622297
                  INT       -0.0075622297     RAT   1.0000000000
 IT   3  orbital  DNS        0.0002375279
                  INT        0.0002375279     RAT   1.0000000000
 IT   4  charge   DNS       -0.0125432882
                  INT       -0.0125432882     RAT   1.0000000000
 IT   4  spin     DNS       -0.0096114760
                  INT       -0.0096114760     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003302802
                  INT        0.0003302802     RAT   1.0000000000
 IT   5  charge   DNS       -0.0756360435
                  INT       -0.0756360435     RAT   1.0000000000
 IT   5  spin     DNS       -0.0023556387
                  INT       -0.0023556387     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0003657512
                  INT       -0.0003657512     RAT   1.0000000000
 IT   6  charge   DNS       -0.0815470148
                  INT       -0.0815470148     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017902802
                  INT       -0.0017902802     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0005675811
                  INT       -0.0005675811     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620501185
                  INT       -0.0620501185     RAT   1.0000000000
 IT   7  spin     DNS        0.0187180477
                  INT        0.0187180477     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0017408456
                  INT       -0.0017408456     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2759508511
 <SCF>:     TOTDOSEF    25.2442402269  TOTDOSEFX   25.2442402269

 <CHRDNS>:  TOTNOS       9.2759508511  DQ           0.2559508511
 <CHRDNS>:  TOTDOS      25.2442402269  TOTDOSX     25.2442402269


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.25595085 els.
 E_F CORRECTION     -0.01013898
 NEW FERMI ENERGY    0.72821505


  33 E= 0.7282 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0839   1.0358    0.0117  -0.0022  -0.00000  0.00000    -5.82 s      0.04
  p    1.1425   1.5218    0.0792  -0.0086   0.00367 -0.00004     0.02 ns     0.00
  d    1.6228   0.3237    0.1310   0.0024  -0.01162  0.00004    -0.02 cor    0.04
  f    0.4156   0.0616    0.0212   0.0008  -0.00451  0.00007   -0.01
 sum   3.2649   2.9429    0.2431  -0.0075  -0.01246  0.00006    -5.83 v+c   -5.79
 E_band         1.34289327 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7282 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0880   0.5716    0.0093  -0.0024  -0.00000  0.00000   -11.99 s      0.55
  p    1.3298   0.6905    0.0234  -0.0037   0.00286 -0.00011    -0.11 ns    -0.00
  d   11.3717   2.5849   -0.6970  -0.0298   0.10795 -0.00116    -0.14 cor    0.54
  f    0.4067   0.0700    0.0213   0.0007  -0.00389  0.00008   -0.01
 sum  13.1962   3.9170   -0.6431  -0.0352   0.10693 -0.00119   -12.25 v+c  -11.70
 E_band         2.33137506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7282 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0858   0.6225    0.0094  -0.0025  -0.00000  0.00000   -12.43 s      1.11
  p    1.2584   0.7712    0.0351  -0.0047   0.00291 -0.00009    -0.06 ns    -0.01
  d   10.2086   3.5580    0.0451  -0.0529   0.06103  0.00027     0.26 cor    1.11
  f    0.4006   0.0670    0.0210   0.0008  -0.00389  0.00008   -0.01
 sum  11.9534   5.0187    0.1106  -0.0593   0.06005  0.00026   -12.25 v+c  -11.14
 E_band         2.99699726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7282 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0857   0.6631    0.0093   0.0027  -0.00000 -0.00000    19.24 s    -48.77
  p    1.2328   0.8283    0.0371   0.0035   0.00306 -0.00015    -0.22 ns     0.24
  d    9.7905   4.5565   -0.0421   0.2418   0.08133 -0.00201    -1.69 cor  -48.53
  f    0.3908   0.0643    0.0226   0.0010  -0.00375  0.00008   -0.01
 sum  11.4998   6.1122    0.0269   0.2490   0.08064 -0.00208    17.32 v+c  -31.21
 E_band         3.64050442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7282 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2105   0.5559    0.0222  -0.0018  -0.00000  0.00000    -8.72 s      0.65
  p    1.0854   0.7695    0.0326  -0.0032   0.00050 -0.00005    -0.03 ns    -0.00
  d   10.2668   2.5116    0.4367  -0.0308   0.02523 -0.00131    -0.18 cor    0.64
  f    0.2713   0.0730    0.0050   0.0007  -0.00152 -0.00001   -0.01
 sum  11.8340   3.9099    0.4964  -0.0351   0.02421 -0.00137    -8.95 v+c   -8.30
 E_band         2.20313933 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7282 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2194   0.6016    0.0234  -0.0020  -0.00000  0.00000    -9.62 s      1.04
  p    1.0677   0.8366    0.0387  -0.0038   0.00064 -0.00005    -0.01 ns    -0.01
  d   17.5496   3.5153    0.9731  -0.0467   0.08510 -0.00179    -0.39 cor    1.04
  f    0.2607   0.0702    0.0046   0.0007  -0.00148 -0.00001   -0.01
 sum  19.0973   5.0238    1.0397  -0.0518   0.08426 -0.00185   -10.03 v+c   -8.99
 E_band         2.87266884 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7282 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2294   0.6345    0.0249   0.0036  -0.00000 -0.00000    22.00 s    -52.20
  p    1.0734   0.8775    0.0405   0.0047   0.00077 -0.00011    -0.17 ns     0.24
  d   26.4734   4.5521    3.5051   0.4224   0.52435 -0.01100    -6.11 cor  -51.97
  f    0.2503   0.0675    0.0051   0.0009  -0.00142 -0.00000   -0.01
 sum  28.0265   6.1315    3.5756   0.4317   0.52370 -0.01111    15.71 v+c  -36.26
 E_band         3.55801841 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.2442   9.0200             0.1207           -0.00427
 E_band         5.05243520 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.942877678139659     
 <SCF>:   QEL    21.916970599651211     
 <SCF>:   QEL    23.018714961267118     
 <SCF>:   QEL    24.112185656941687     
 <SCF>:   QEL    21.909915047764361     
 <SCF>:   QEL    23.023837726192379     
 <SCF>:   QEL    24.131545141013429     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.94288  -0.05712  -0.00000    1   0.00493  -0.00346
       2   721  22  21.91697  -0.08303   0.00000    1   0.00493  -0.00346
       3   721  23  23.01871   0.01871   0.00000    1   0.00493  -0.00346
       4   721  24  24.11219   0.11219   0.00000    1   0.00493  -0.00346
       5   721  22  21.90992  -0.09008  -0.00000    2  -0.00493   0.00346
       6   721  23  23.02384   0.02384   0.00000    2  -0.00493   0.00346
       7   721  24  24.13155   0.13155   0.00000    2  -0.00493   0.00346

     total energy       -3094.23353181

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.758705
 *******************************************************************************

     rms-error for type  1:  V =  5.7252D-01     B =  3.0945D-03
     rms-error for type  2:  V =  1.6072D-01     B =  8.9970D-03
     rms-error for type  3:  V =  3.5836D-01     B =  1.1378D-02
     rms-error for type  4:  V =  6.3137D-01     B =  4.8438D-02
     rms-error for type  5:  V =  4.3586D-01     B =  8.5480D-03
     rms-error for type  6:  V =  1.8271D-01     B =  9.5667D-03
     rms-error for type  7:  V =  4.6192D-01     B =  2.6877D-02
     iter.   7     average:  V =  6.3137D-01     B =  4.8438D-02

     execution time for last iteration        11.721 sec


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


 *******************************************************************************
   7 ERR 0.631E+00 0.484E-01 EF  0.72822 -0.01014 D  25.244 M   0.1207  -0.0043
     ETOT      -3094.23353181    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.594

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.326861     2     2    core     -
          Al     1  13   2  s  1/2      -6.681223     2     4    core     -
          Al     1  13   2  p  1/2      -3.925905
          Al     1  13   2  p  3/2      -3.893596     6    10    core     -

          Ti     2  22   1  s  1/2    -355.570972     2     2    core     -
          Ti     2  22   2  s  1/2     -38.066338     2     4    core     -
          Ti     2  22   2  p  1/2     -31.623788
          Ti     2  22   2  p  3/2     -31.200700     6    10    core     -
          Ti     2  22   3  s  1/2      -3.321787     2    12    core     -
          Ti     2  22   3  p  1/2      -1.641482
          Ti     2  22   3  p  3/2      -1.593752     6    18    core     -

          V      3  23   1  s  1/2    -391.994694     2     2    core     -
          V      3  23   2  s  1/2     -42.931167     2     4    core     -
          V      3  23   2  p  1/2     -36.057622
          V      3  23   2  p  3/2     -35.537199     6    10    core     -
          V      3  23   3  s  1/2      -3.892674     2    12    core     -
          V      3  23   3  p  1/2      -2.039612
          V      3  23   3  p  3/2      -1.978560     6    18    core     -

          Cr     4  24   1  s  1/2    -430.244869     2     2    core     -
          Cr     4  24   2  s  1/2     -48.044680     2     4    core     -
          Cr     4  24   2  p  1/2     -40.738711
          Cr     4  24   2  p  3/2     -40.104679     6    10    core     -
          Cr     4  24   3  s  1/2      -4.458455     2    12    core     -
          Cr     4  24   3  p  1/2      -2.430340
          Cr     4  24   3  p  3/2      -2.353795     6    18    core     -

          Ti     5  22   1  s  1/2    -355.634188     2     2    core     -
          Ti     5  22   2  s  1/2     -38.130298     2     4    core     -
          Ti     5  22   2  p  1/2     -31.687864
          Ti     5  22   2  p  3/2     -31.264758     6    10    core     -
          Ti     5  22   3  s  1/2      -3.364500     2    12    core     -
          Ti     5  22   3  p  1/2      -1.680648
          Ti     5  22   3  p  3/2      -1.632541     6    18    core     -

          V      6  23   1  s  1/2    -392.051725     2     2    core     -
          V      6  23   2  s  1/2     -42.988548     2     4    core     -
          V      6  23   2  p  1/2     -36.115150
          V      6  23   2  p  3/2     -35.594709     6    10    core     -
          V      6  23   3  s  1/2      -3.931469     2    12    core     -
          V      6  23   3  p  1/2      -2.075614
          V      6  23   3  p  3/2      -2.014202     6    18    core     -

          Cr     7  24   1  s  1/2    -430.279516     2     2    core     -
          Cr     7  24   2  s  1/2     -48.078866     2     4    core     -
          Cr     7  24   2  p  1/2     -40.773066
          Cr     7  24   2  p  3/2     -40.139016     6    10    core     -
          Cr     7  24   3  s  1/2      -4.480828     2    12    core     -
          Cr     7  24   3  p  1/2      -2.450964
          Cr     7  24   3  p  3/2      -2.374154     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.32688115      -345269.068    -0.997
   1   1s1/2  1/2  -1   2    -109.32684059       345269.137     0.997
                                                      0.069    -0.000

   1   2s1/2 -1/2  -1  12      -6.68124766       -23327.689    -1.000
   1   2s1/2  1/2  -1   3      -6.68119911        23327.679     1.000
                                                     -0.010    -0.000

   1   2p3/2 -3/2  -2  18      -3.89362556        -3542.113    -1.000
   1   2p3/2 -1/2  -2   4      -3.89360601        -1182.500    -0.332
   1   2p1/2 -1/2   1   5      -3.92589509        -6000.544     0.331
   1   2p3/2  1/2  -2   3      -3.89358650         1178.920     0.335
   1   2p1/2  1/2   1   3      -3.92591460         6004.118    -0.335
   1   2p3/2  3/2  -2   3      -3.89356700         3542.119     1.000
                                                      0.000     0.000

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


          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    -355.57098217     -1761374.421    -0.992
   2   1s1/2  1/2  -1   2    -355.57096268      1761374.464     0.992
                                                      0.043    -0.000

   2   2s1/2 -1/2  -1   8     -38.06642321      -154141.871    -0.999
   2   2s1/2  1/2  -1   3     -38.06625249       154142.703     0.999
                                                      0.832    -0.000

   2   2p3/2 -3/2  -2  10     -31.20077057       -25850.912    -0.998
   2   2p3/2 -1/2  -2   3     -31.20072334        -8619.413    -0.332
   2   2p1/2 -1/2   1   5     -31.62376528       -45073.739     0.332
   2   2p3/2  1/2  -2   3     -31.20067613         8614.578     0.333
   2   2p1/2  1/2   1   3     -31.62381173        45078.432    -0.332
   2   2p3/2  3/2  -2   2     -31.20062893        25851.052     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.32203727       -21128.765    -1.000
   2   3s1/2  1/2  -1   3      -3.32153622        21128.684     1.000
                                                     -0.081     0.000

   2   3p3/2 -3/2  -2  14      -1.59400215        -2944.951    -1.000
   2   3p3/2 -1/2  -2   4      -1.59383437         -990.438    -0.324
   2   3p1/2 -1/2   1   5      -1.64139993        -5141.751     0.324
   2   3p3/2  1/2  -2   3      -1.59366776          973.121     0.342
   2   3p1/2  1/2   1   3      -1.64156666         5159.078    -0.342
   2   3p3/2  3/2  -2   3      -1.59350230         2944.937     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.788
                                      (S)             0.794
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000509

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -391.99470520     -2023757.449    -0.991
   3   1s1/2  1/2  -1   2    -391.99468276      2023757.537     0.991
                                                      0.088    -0.000

   3   2s1/2 -1/2  -1   7     -42.93135608      -180177.515    -0.998
   3   2s1/2  1/2  -1   3     -42.93097868       180179.482     0.998
                                                      1.967    -0.000

   3   2p3/2 -3/2  -2   9     -35.53735126       -30282.444    -0.998
   3   2p3/2 -1/2  -2   3     -35.53724974       -10099.157    -0.332
   3   2p1/2 -1/2   1   5     -36.05757262       -53020.202     0.331
   3   2p3/2  1/2  -2   3     -35.53714827        10089.258     0.333
   3   2p1/2  1/2   1   3     -36.05767217        53029.765    -0.332
   3   2p3/2  3/2  -2   3     -35.53704683        30282.776     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  11      -3.89317487       -25295.692    -1.000
   3   3s1/2  1/2  -1   3      -3.89217226        25295.216     1.000
                                                     -0.476     0.000

   3   3p3/2 -3/2  -2  14      -1.97905456        -3577.803    -1.000
   3   3p3/2 -1/2  -2   4      -1.97872110        -1209.267    -0.319
   3   3p1/2 -1/2   1   5      -2.03945041        -6268.693     0.319
   3   3p3/2  1/2  -2   3      -1.97839127         1176.671     0.348
   3   3p1/2  1/2   1   3      -2.03978093         6301.388    -0.347
   3   3p3/2  3/2  -2   3      -1.97806495         3577.699     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.570
                                      (S)             1.579
  *********************************************************


          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    -430.24479932     -2312225.015    -0.990
   4   1s1/2  1/2  -1   2    -430.24493823      2312222.581     0.990
                                                     -2.434     0.000

   4   2s1/2 -1/2  -1   7     -48.03815634      -209239.364    -0.998
   4   2s1/2  1/2  -1   3     -48.05120445       209167.515     0.998
                                                    -71.849     0.000

   4   2p3/2 -3/2  -2   9     -40.09955191       -35214.365    -0.998
   4   2p3/2 -1/2  -2   4     -40.10293463       -11580.703    -0.347
   4   2p1/2 -1/2   1   5     -40.74041983       -62070.363     0.346
   4   2p3/2  1/2  -2   3     -40.10635277        11899.061     0.318
   4   2p1/2  1/2   1   3     -40.73707620        61764.329    -0.317
   4   2p3/2  3/2  -2   3     -40.10980749        35202.224     0.998
                                                      0.183     0.000

   4   3s1/2 -1/2  -1  11      -4.44294609       -29898.751    -1.000
   4   3s1/2  1/2  -1   3      -4.47396528        29927.063     1.000
                                                     28.312    -0.000

   4   3p3/2 -3/2  -2  13      -2.33867954        -4271.969    -1.000
   4   3p3/2 -1/2  -2   4      -2.34646495        -1179.469    -0.611
   4   3p1/2 -1/2   1   5      -2.43769258        -7796.138     0.611
   4   3p3/2  1/2  -2   4      -2.35589656         2175.383    -0.066
   4   3p1/2  1/2   1   4      -2.42821946         6793.806     0.066
   4   3p3/2  3/2  -2   3      -2.36891185         4278.425     1.000
                                                      0.037    -0.000

  ---------------------------------------------------------
                                                    -45.750
                                      (S)           -45.971
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003799

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.63419546     -1761371.744    -0.992
   5   1s1/2  1/2  -1   2    -355.63418130      1761371.783     0.992
                                                      0.039    -0.000

   5   2s1/2 -1/2  -1   8     -38.13039182      -154150.552    -0.999
   5   2s1/2  1/2  -1   3     -38.13020464       154151.502     0.999
                                                      0.950    -0.000

   5   2p3/2 -3/2  -2  10     -31.26483438       -25852.000    -0.998
   5   2p3/2 -1/2  -2   3     -31.26478341        -8619.970    -0.332
   5   2p1/2 -1/2   1   5     -31.68783858       -45075.363     0.332
   5   2p3/2  1/2  -2   3     -31.26473246         8614.752     0.333
   5   2p1/2  1/2   1   3     -31.68788865        45080.418    -0.332
   5   2p3/2  3/2  -2   3     -31.26468151        25852.160     0.998
                                                     -0.002    -0.000

   5   3s1/2 -1/2  -1  11      -3.36477774       -21217.302    -1.000
   5   3s1/2  1/2  -1   3      -3.36422247        21217.238     1.000
                                                     -0.065     0.000

   5   3p3/2 -3/2  -2  14      -1.63281835        -2964.913    -1.000
   5   3p3/2 -1/2  -2   4      -1.63263231         -998.044    -0.323
   5   3p1/2 -1/2   1   5      -1.68055712        -5174.939     0.323
   5   3p3/2  1/2  -2   3      -1.63244771          978.880     0.343
   5   3p1/2  1/2   1   3      -1.68074186         5194.113    -0.343
   5   3p3/2  3/2  -2   3      -1.63226450         2964.898     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.917
                                      (S)             0.924
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000429

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05173365     -2023755.376    -0.991
   6   1s1/2  1/2  -1   2    -392.05171659      2023755.450     0.991
                                                      0.075    -0.000

   6   2s1/2 -1/2  -1   7     -42.98872518      -180186.084    -0.998
   6   2s1/2  1/2  -1   3     -42.98837044       180187.952     0.998
                                                      1.868    -0.000

   6   2p3/2 -3/2  -2   9     -35.59485126       -30283.558    -0.998
   6   2p3/2 -1/2  -2   3     -35.59475633       -10099.204    -0.332
   6   2p1/2 -1/2   1   5     -36.11510394       -53022.343     0.331
   6   2p3/2  1/2  -2   3     -35.59466144        10089.947     0.333
   6   2p1/2  1/2   1   3     -36.11519700        53031.280    -0.332
   6   2p3/2  3/2  -2   3     -35.59456658        30283.873     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  10      -3.93193727       -25378.822    -1.000
   6   3s1/2  1/2  -1   3      -3.93100010        25378.350     1.000
                                                     -0.472     0.000

   6   3p3/2 -3/2  -2  14      -2.01466394        -3596.855    -1.000
   6   3p3/2 -1/2  -2   4      -2.01435291        -1214.471    -0.320
   6   3p1/2 -1/2   1   5      -2.07546324        -6302.446     0.320
   6   3p3/2  1/2  -2   3      -2.01404502         1184.064     0.346
   6   3p1/2  1/2   1   3      -2.07577181         6332.956    -0.346
   6   3p3/2  3/2  -2   3      -2.01374018         3596.749     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.463
                                      (S)             1.470
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000271

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.27943689     -2312225.074    -0.990
   7   1s1/2  1/2  -1   2    -430.27959607      2312222.369     0.990
                                                     -2.705     0.000

   7   2s1/2 -1/2  -1   7     -48.07164655      -209249.661    -0.998
   7   2s1/2  1/2  -1   3     -48.08608716       209170.185     0.998
                                                    -79.476     0.000

   7   2p3/2 -3/2  -2   9     -40.13334093       -35215.967    -0.998
   7   2p3/2 -1/2  -2   4     -40.13708099       -11564.856    -0.348
   7   2p1/2 -1/2   1   5     -40.77496109       -62087.486     0.347
   7   2p3/2  1/2  -2   3     -40.14086437        11917.251     0.317
   7   2p1/2  1/2   1   3     -40.77126012        61748.724    -0.316
   7   2p3/2  3/2  -2   3     -40.14469265        35202.538     0.998
                                                      0.203     0.000

   7   3s1/2 -1/2  -1  11      -4.46366536       -29955.324    -1.000
   7   3s1/2  1/2  -1   3      -4.49799035        29986.440     1.000
                                                     31.116    -0.000

   7   3p3/2 -3/2  -2  13      -2.35741808        -4285.213    -1.000
   7   3p3/2 -1/2  -2   4      -2.36582227        -1177.541    -0.632
   7   3p1/2 -1/2   1   5      -2.45932016        -7826.086     0.632
   7   3p3/2  1/2  -2   4      -2.37612483         2286.781    -0.109
   7   3p1/2  1/2   1   4      -2.44897226         6709.802     0.109
   7   3p3/2  3/2  -2   3      -2.39089167         4292.283     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -50.836
                                      (S)           -51.065
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00003177


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0403567789
                  INT       -0.0403567789     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000457140
                  INT       -0.0000457140     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000378837
                  INT        0.0000378837     RAT   1.0000000000
 IT   2  charge   DNS       -0.0115335034
                  INT       -0.0115335034     RAT   1.0000000000
 IT   2  spin     DNS       -0.0073841964
                  INT       -0.0073841964     RAT   1.0000000000
 IT   2  orbital  DNS        0.0001123567
                  INT        0.0001123567     RAT   1.0000000000
 IT   3  charge   DNS       -0.0066183270
                  INT       -0.0066183270     RAT   1.0000000000
 IT   3  spin     DNS       -0.0077427933
                  INT       -0.0077427933     RAT   1.0000000000
 IT   3  orbital  DNS        0.0002340938
                  INT        0.0002340938     RAT   1.0000000000
 IT   4  charge   DNS       -0.0099996127
                  INT       -0.0099996127     RAT   1.0000000000
 IT   4  spin     DNS       -0.0096671687
                  INT       -0.0096671687     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003312909
                  INT        0.0003312909     RAT   1.0000000000
 IT   5  charge   DNS       -0.0743578947
                  INT       -0.0743578947     RAT   1.0000000000
 IT   5  spin     DNS       -0.0025541635
                  INT       -0.0025541635     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0003634382
                  INT       -0.0003634382     RAT   1.0000000000
 IT   6  charge   DNS       -0.0797932714
                  INT       -0.0797932714     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020513740
                  INT       -0.0020513740     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0005846785
                  INT       -0.0005846785     RAT   1.0000000000
 IT   7  charge   DNS       -0.0611924649
                  INT       -0.0611924649     RAT   1.0000000000
 IT   7  spin     DNS        0.0179539008
                  INT        0.0179539008     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0018734467
                  INT       -0.0018734467     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.2570293688
 <SCF>:     TOTDOSEF    25.6581843054  TOTDOSEFX   25.6581843054

 <CHRDNS>:  TOTNOS       9.2570293688  DQ           0.2370293688
 <CHRDNS>:  TOTDOS      25.6581843054  TOTDOSX     25.6581843054


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.23702937 els.
 E_F CORRECTION     -0.00923796
 NEW FERMI ENERGY    0.71897709


  33 E= 0.7190 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0828   1.0359    0.0110  -0.0021  -0.00000  0.00000    -5.59 s      0.06
  p    1.1652   1.5124    0.0782  -0.0084   0.00357 -0.00004     0.03 ns     0.00
  d    1.5886   0.3180    0.1310   0.0023  -0.01088  0.00002    -0.02 cor    0.06
  f    0.4132   0.0609    0.0218   0.0008  -0.00425  0.00007   -0.01
 sum   3.2497   2.9273    0.2421  -0.0074  -0.01156  0.00005    -5.60 v+c   -5.54
 E_band         1.31745235 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7190 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0898   0.5689    0.0089  -0.0023  -0.00000  0.00000   -11.71 s      0.79
  p    1.4157   0.6786    0.0152  -0.0035   0.00281 -0.00011    -0.12 ns    -0.01
  d   11.7615   2.5709   -0.7620  -0.0300   0.11339 -0.00116    -0.14 cor    0.79
  f    0.4034   0.0690    0.0219   0.0007  -0.00362  0.00007   -0.01
 sum  13.6704   3.8874   -0.7161  -0.0351   0.11258 -0.00120   -11.97 v+c  -11.18
 E_band         2.28617399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7190 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0875   0.6182    0.0090  -0.0025  -0.00000  0.00000   -12.27 s      1.58
  p    1.3347   0.7559    0.0288  -0.0045   0.00287 -0.00009    -0.07 ns    -0.01
  d   10.5221   3.5543    0.0224  -0.0548   0.06323  0.00031     0.28 cor    1.57
  f    0.3964   0.0660    0.0215   0.0007  -0.00361  0.00007   -0.01
 sum  12.3406   4.9944    0.0817  -0.0610   0.06249  0.00029   -12.07 v+c  -10.50
 E_band         2.94919066 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7190 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0874   0.6572    0.0088   0.0025  -0.00000 -0.00000    17.70 s    -45.97
  p    1.3057   0.8094    0.0307   0.0032   0.00303 -0.00015    -0.21 ns     0.22
  d   10.0190   4.5583   -0.0804   0.2330   0.08438 -0.00197    -1.65 cor  -45.75
  f    0.3860   0.0632    0.0229   0.0009  -0.00347  0.00008   -0.01
 sum  11.7981   6.0882   -0.0179   0.2396   0.08394 -0.00204    15.82 v+c  -29.93
 E_band         3.58771957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7190 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2092   0.5542    0.0223  -0.0018  -0.00000  0.00000    -8.53 s      0.92
  p    1.1274   0.7602    0.0296  -0.0031   0.00021 -0.00005    -0.03 ns    -0.01
  d   10.4974   2.5504    0.4552  -0.0317   0.02071 -0.00122    -0.17 cor    0.92
  f    0.2715   0.0716    0.0045   0.0006  -0.00146 -0.00001   -0.01
 sum  12.1055   3.9364    0.5116  -0.0359   0.01946 -0.00128    -8.74 v+c   -7.82
 E_band         2.19337776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7190 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2177   0.5978    0.0235  -0.0019  -0.00000  0.00000    -9.45 s      1.47
  p    1.1072   0.8231    0.0361  -0.0037   0.00033 -0.00004    -0.01 ns    -0.01
  d   17.8043   3.5607    1.0072  -0.0487   0.07636 -0.00163    -0.34 cor    1.46
  f    0.2604   0.0687    0.0041   0.0006  -0.00141 -0.00001   -0.01
 sum  19.3896   5.0503    1.0709  -0.0538   0.07528 -0.00169    -9.81 v+c   -8.34
 E_band         2.85770706 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7190 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2274   0.6284    0.0250   0.0036  -0.00000 -0.00000    21.53 s    -51.07
  p    1.1129   0.8597    0.0374   0.0046   0.00045 -0.00010    -0.16 ns     0.23
  d   26.5920   4.5759    3.5733   0.4247   0.51133 -0.01074    -6.04 cor  -50.84
  f    0.2497   0.0659    0.0046   0.0008  -0.00135 -0.00000   -0.01
 sum  28.1820   6.1299    3.6403   0.4336   0.51043 -0.01085    15.31 v+c  -35.52
 E_band         3.52089532 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.6582   9.0200             0.1172           -0.00411
 E_band         4.99685485 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.927251621460572     
 <SCF>:   QEL    21.887396541533633     
 <SCF>:   QEL    22.994352530740599     
 <SCF>:   QEL    24.088160565965673     
 <SCF>:   QEL    21.936411290852686     
 <SCF>:   QEL    23.050289119778231     
 <SCF>:   QEL    24.129872831244761     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92725  -0.07275  -0.00000    1  -0.01507   0.01056
       2   721  22  21.88740  -0.11260  -0.00000    1  -0.01507   0.01056
       3   721  23  22.99435  -0.00565   0.00000    1  -0.01507   0.01056
       4   721  24  24.08816   0.08816   0.00000    1  -0.01507   0.01056
       5   721  22  21.93641  -0.06359  -0.00000    2   0.01507  -0.01056
       6   721  23  23.05029   0.05029   0.00000    2   0.01507  -0.01056
       7   721  24  24.12987   0.12987  -0.00000    2   0.01507  -0.01056

     total energy       -3094.23942274

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.756170
 *******************************************************************************

     rms-error for type  1:  V =  5.0103D-01     B =  2.6844D-03
     rms-error for type  2:  V =  1.4407D-01     B =  7.9212D-03
     rms-error for type  3:  V =  2.7026D-01     B =  1.0273D-02
     rms-error for type  4:  V =  5.2080D-01     B =  4.4171D-02
     rms-error for type  5:  V =  2.5224D-01     B =  7.6832D-03
     rms-error for type  6:  V =  1.4209D-01     B =  8.6799D-03
     rms-error for type  7:  V =  2.0791D-01     B =  2.3896D-02
     iter.   8     average:  V =  5.2080D-01     B =  4.4171D-02

     execution time for last iteration        11.707 sec


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


 *******************************************************************************
   8 ERR 0.521E+00 0.442E-01 EF  0.71898 -0.00924 D  25.658 M   0.1172  -0.0041
     ETOT      -3094.23942274    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.353086     2     2    core     -
          Al     1  13   2  s  1/2      -6.706848     2     4    core     -
          Al     1  13   2  p  1/2      -3.951317
          Al     1  13   2  p  3/2      -3.918994     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618575     2     2    core     -
          Ti     2  22   2  s  1/2     -38.113826     2     4    core     -
          Ti     2  22   2  p  1/2     -31.671517
          Ti     2  22   2  p  3/2     -31.248402     6    10    core     -
          Ti     2  22   3  s  1/2      -3.350183     2    12    core     -
          Ti     2  22   3  p  1/2      -1.667752
          Ti     2  22   3  p  3/2      -1.619779     6    18    core     -

          V      3  23   1  s  1/2    -392.043819     2     2    core     -
          V      3  23   2  s  1/2     -42.981055     2     4    core     -
          V      3  23   2  p  1/2     -36.107714
          V      3  23   2  p  3/2     -35.587265     6    10    core     -
          V      3  23   3  s  1/2      -3.920634     2    12    core     -
          V      3  23   3  p  1/2      -2.065434
          V      3  23   3  p  3/2      -2.004078     6    18    core     -

          Cr     4  24   1  s  1/2    -430.267340     2     2    core     -
          Cr     4  24   2  s  1/2     -48.078755     2     4    core     -
          Cr     4  24   2  p  1/2     -40.771561
          Cr     4  24   2  p  3/2     -40.137616     6    10    core     -
          Cr     4  24   3  s  1/2      -4.483221     2    12    core     -
          Cr     4  24   3  p  1/2      -2.453314
          Cr     4  24   3  p  3/2      -2.376502     6    18    core     -

          Ti     5  22   1  s  1/2    -355.675137     2     2    core     -
          Ti     5  22   2  s  1/2     -38.173268     2     4    core     -
          Ti     5  22   2  p  1/2     -31.730754
          Ti     5  22   2  p  3/2     -31.307645     6    10    core     -
          Ti     5  22   3  s  1/2      -3.393687     2    12    core     -
          Ti     5  22   3  p  1/2      -1.708078
          Ti     5  22   3  p  3/2      -1.659775     6    18    core     -

          V      6  23   1  s  1/2    -392.087686     2     2    core     -
          V      6  23   2  s  1/2     -43.027251     2     4    core     -
          V      6  23   2  p  1/2     -36.153713
          V      6  23   2  p  3/2     -35.633273     6    10    core     -
          V      6  23   3  s  1/2      -3.955763     2    12    core     -
          V      6  23   3  p  1/2      -2.098317
          V      6  23   3  p  3/2      -2.036685     6    18    core     -

          Cr     7  24   1  s  1/2    -430.290399     2     2    core     -
          Cr     7  24   2  s  1/2     -48.102627     2     4    core     -
          Cr     7  24   2  p  1/2     -40.795336
          Cr     7  24   2  p  3/2     -40.161395     6    10    core     -
          Cr     7  24   3  s  1/2      -4.502155     2    12    core     -
          Cr     7  24   3  p  1/2      -2.470963
          Cr     7  24   3  p  3/2      -2.393974     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35311518      -345271.114    -0.997
   1   1s1/2  1/2  -1   2    -109.35305624       345271.216     0.997
                                                      0.102    -0.000

   1   2s1/2 -1/2  -1  12      -6.70688325       -23335.079    -1.000
   1   2s1/2  1/2  -1   3      -6.70681261        23335.065     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.91903672        -3543.707    -1.000
   1   2p3/2 -1/2  -2   4      -3.91900824        -1183.854    -0.331
   1   2p1/2 -1/2   1   5      -3.95130324        -6002.380     0.331
   1   2p3/2  1/2  -2   3      -3.91897981         1178.640     0.336
   1   2p1/2  1/2   1   3      -3.95133166         6007.586    -0.335
   1   2p3/2  3/2  -2   3      -3.91895143         3543.716     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61858908     -1761372.626    -0.992
   2   1s1/2  1/2  -1   2    -355.61856034      1761372.694     0.992
                                                      0.067    -0.000

   2   2s1/2 -1/2  -1   8     -38.11395984      -154153.089    -0.999
   2   2s1/2  1/2  -1   3     -38.11369284       154154.400     0.999
                                                      1.311    -0.000

   2   2p3/2 -3/2  -2  10     -31.24851291       -25852.478    -0.998
   2   2p3/2 -1/2  -2   3     -31.24843923        -8621.304    -0.332
   2   2p1/2 -1/2   1   5     -31.67148089       -45075.104     0.331
   2   2p3/2  1/2  -2   3     -31.24836557         8613.761     0.333
   2   2p1/2  1/2   1   3     -31.67155334        45082.424    -0.332
   2   2p3/2  3/2  -2   3     -31.24829194        25852.700     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.35057617       -21193.551    -1.000
   2   3s1/2  1/2  -1   3      -3.34979056        21193.434     1.000
                                                     -0.117     0.000

   2   3p3/2 -3/2  -2  14      -1.62017110        -2959.379    -1.000
   2   3p3/2 -1/2  -2   4      -1.61990687        -1000.359    -0.319
   2   3p1/2 -1/2   1   5      -1.66762451        -5161.374     0.318
   2   3p3/2  1/2  -2   3      -1.61964553          973.199     0.348
   2   3p1/2  1/2   1   3      -1.66788603         5188.546    -0.347
   2   3p3/2  3/2  -2   3      -1.61938700         2959.358     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.250
                                      (S)             1.261
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000771

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04383552     -2023753.833    -0.991
   3   1s1/2  1/2  -1   2    -392.04380247      2023753.970     0.991
                                                      0.137    -0.000

   3   2s1/2 -1/2  -1   7     -42.98135035      -180189.649    -0.998
   3   2s1/2  1/2  -1   3     -42.98075974       180192.736     0.998
                                                      3.087    -0.000

   3   2p3/2 -3/2  -2   9     -35.58750302       -30283.929    -0.998
   3   2p3/2 -1/2  -2   3     -35.58734436       -10102.474    -0.332
   3   2p1/2 -1/2   1   5     -36.10763649       -53020.111     0.331
   3   2p3/2  1/2  -2   3     -35.58718579        10087.006     0.334
   3   2p1/2  1/2   1   3     -36.10779204        53035.053    -0.333
   3   2p3/2  3/2  -2   3     -35.58702731        30284.449     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.92141700       -25374.775    -1.000
   3   3s1/2  1/2  -1   3      -3.91985167        25374.015     1.000
                                                     -0.760     0.000

   3   3p3/2 -3/2  -2  14      -2.00485039        -3595.227    -1.000
   3   3p3/2 -1/2  -2   4      -2.00432678        -1224.754    -0.311
   3   3p1/2 -1/2   1   5      -2.06518468        -6288.886     0.310
   3   3p3/2  1/2  -2   4      -2.00381205         1173.876     0.355
   3   3p1/2  1/2   1   4      -2.06570050         6339.923    -0.355
   3   3p3/2  3/2  -2   3      -2.00330575         3595.061     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.450
                                      (S)             2.464
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000583

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26729521     -2312205.313    -0.990
   4   1s1/2  1/2  -1   2    -430.26738447      2312203.242     0.990
                                                     -2.071     0.000

   4   2s1/2 -1/2  -1   7     -48.07292687      -209222.087    -0.998
   4   2s1/2  1/2  -1   3     -48.08458473       209157.563     0.998
                                                    -64.524     0.000

   4   2p3/2 -3/2  -2   9     -40.13304193       -35209.632    -0.998
   4   2p3/2 -1/2  -2   4     -40.13606284       -11595.751    -0.345
   4   2p1/2 -1/2   1   5     -40.77308136       -62047.273     0.344
   4   2p3/2  1/2  -2   3     -40.13911200        11879.727     0.320
   4   2p1/2  1/2   1   3     -40.77009916        61774.363    -0.319
   4   2p3/2  3/2  -2   3     -40.14219021        35198.732     0.998
                                                      0.165     0.000

   4   3s1/2 -1/2  -1  11      -4.46937310       -29964.503    -1.000
   4   3s1/2  1/2  -1   3      -4.49706977        29990.411     1.000
                                                     25.908    -0.000

   4   3p3/2 -3/2  -2  13      -2.36301128        -4287.045    -1.000
   4   3p3/2 -1/2  -2   4      -2.37015325        -1192.644    -0.588
   4   3p1/2 -1/2   1   5      -2.45968222        -7812.931     0.588
   4   3p3/2  1/2  -2   4      -2.37868339         2075.070    -0.020
   4   3p1/2  1/2   1   4      -2.45111429         6924.646     0.020
   4   3p3/2  3/2  -2   3      -2.38999336         4292.932     1.000
                                                      0.028    -0.000

  ---------------------------------------------------------
                                                    -40.495
                                      (S)           -40.687
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003269

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.67514823     -1761368.209    -0.992
   5   1s1/2  1/2  -1   2    -355.67512655      1761368.273     0.992
                                                      0.064    -0.000

   5   2s1/2 -1/2  -1   8     -38.17341508      -154155.320    -0.999
   5   2s1/2  1/2  -1   3     -38.17312172       154156.809     0.999
                                                      1.490    -0.000

   5   2p3/2 -3/2  -2  10     -31.30776472       -25852.277    -0.998
   5   2p3/2 -1/2  -2   3     -31.30768486        -8621.558    -0.332
   5   2p1/2 -1/2   1   5     -31.73071455       -45074.404     0.331
   5   2p3/2  1/2  -2   3     -31.30760502         8613.384     0.333
   5   2p1/2  1/2   1   3     -31.73079300        45082.324    -0.332
   5   2p3/2  3/2  -2   3     -31.30752522        25852.529     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.39412061       -21268.781    -1.000
   5   3s1/2  1/2  -1   3      -3.39325387        21268.665     1.000
                                                     -0.116     0.000

   5   3p3/2 -3/2  -2  15      -1.66020706        -2976.612    -1.000
   5   3p3/2 -1/2  -2   4      -1.65991555        -1007.538    -0.317
   5   3p1/2 -1/2   1   5      -1.70793766        -5189.353     0.317
   5   3p3/2  1/2  -2   3      -1.65962754          977.639     0.349
   5   3p1/2  1/2   1   3      -1.70822589         5219.270    -0.349
   5   3p3/2  3/2  -2   3      -1.65934290         2976.586     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.428
                                      (S)             1.438
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000646

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.08769919     -2023750.460    -0.991
   6   1s1/2  1/2  -1   2    -392.08767347      2023750.578     0.991
                                                      0.118    -0.000

   6   2s1/2 -1/2  -1   7     -43.02752745      -180190.386    -0.998
   6   2s1/2  1/2  -1   3     -43.02697371       180193.304     0.998
                                                      2.918    -0.000

   6   2p3/2 -3/2  -2   9     -35.63349514       -30283.585    -0.998
   6   2p3/2 -1/2  -2   3     -35.63334701       -10101.840    -0.332
   6   2p1/2 -1/2   1   5     -36.15364090       -53019.933     0.331
   6   2p3/2  1/2  -2   3     -35.63319896        10087.399     0.333
   6   2p1/2  1/2   1   3     -36.15378609        53033.876    -0.333
   6   2p3/2  3/2  -2   3     -35.63305099        30284.078     0.998
                                                     -0.006    -0.000

   6   3s1/2 -1/2  -1  10      -3.95649076       -25435.531    -1.000
   6   3s1/2  1/2  -1   3      -3.95503468        25434.767     1.000
                                                     -0.763     0.000

   6   3p3/2 -3/2  -2  14      -2.03740210        -3609.528    -1.000
   6   3p3/2 -1/2  -2   4      -2.03691641        -1227.561    -0.312
   6   3p1/2 -1/2   1   5      -2.09808487        -6315.241     0.312
   6   3p3/2  1/2  -2   3      -2.03643833         1180.337     0.354
   6   3p1/2  1/2   1   3      -2.09856405         6362.629    -0.353
   6   3p3/2  3/2  -2   3      -2.03596752         3609.358     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.261
                                      (S)             2.272
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000405

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.29033783     -2312205.044    -0.990
   7   1s1/2  1/2  -1   2    -430.29045998      2312202.523     0.990
                                                     -2.521     0.000

   7   2s1/2 -1/2  -1   7     -48.09563496      -209228.209    -0.998
   7   2s1/2  1/2  -1   3     -48.10961954       209150.940     0.998
                                                    -77.269     0.000

   7   2p3/2 -3/2  -2   9     -40.15590592       -35210.493    -0.998
   7   2p3/2 -1/2  -2   4     -40.15952482       -11568.570    -0.348
   7   2p1/2 -1/2   1   5     -40.79716743       -62072.893     0.347
   7   2p3/2  1/2  -2   3     -40.16318429        11909.417     0.317
   7   2p1/2  1/2   1   3     -40.79358812        61745.298    -0.316
   7   2p3/2  3/2  -2   3     -40.16688573        35197.440     0.998
                                                      0.197     0.000

   7   3s1/2 -1/2  -1  11      -4.48556127       -29997.564    -1.000
   7   3s1/2  1/2  -1   3      -4.51875009        30028.369     1.000
                                                     30.805    -0.000

   7   3p3/2 -3/2  -2  14      -2.37779956        -4295.272    -1.000
   7   3p3/2 -1/2  -2   4      -2.38600055        -1182.148    -0.624
   7   3p1/2 -1/2   1   5      -2.47896138        -7841.823     0.624
   7   3p3/2  1/2  -2   4      -2.39601033         2251.645    -0.093
   7   3p1/2  1/2   1   4      -2.46890690         6765.366     0.093
   7   3p3/2  3/2  -2   3      -2.41015072         4302.252     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -48.768
                                      (S)           -48.985
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002948


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0400692415
                  INT       -0.0400692415     RAT   1.0000000000
 IT   1  spin     DNS        0.0003906681
                  INT        0.0003906681     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000083296
                  INT        0.0000083296     RAT   1.0000000000
 IT   2  charge   DNS       -0.0148651114
                  INT       -0.0148651114     RAT   1.0000000000
 IT   2  spin     DNS       -0.0064734633
                  INT       -0.0064734633     RAT   1.0000000000
 IT   2  orbital  DNS        0.0002657867
                  INT        0.0002657867     RAT   1.0000000000
 IT   3  charge   DNS       -0.0126172024
                  INT       -0.0126172024     RAT   1.0000000000
 IT   3  spin     DNS       -0.0062270487
                  INT       -0.0062270487     RAT   1.0000000000
 IT   3  orbital  DNS        0.0002939672
                  INT        0.0002939672     RAT   1.0000000000
 IT   4  charge   DNS       -0.0172463872
                  INT       -0.0172463872     RAT   1.0000000000
 IT   4  spin     DNS       -0.0080961744
                  INT       -0.0080961744     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003486466
                  INT        0.0003486466     RAT   1.0000000000
 IT   5  charge   DNS       -0.0773886928
                  INT       -0.0773886928     RAT   1.0000000000
 IT   5  spin     DNS       -0.0009887924
                  INT       -0.0009887924     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0003076240
                  INT       -0.0003076240     RAT   1.0000000000
 IT   6  charge   DNS       -0.0809093795
                  INT       -0.0809093795     RAT   1.0000000000
 IT   6  spin     DNS        0.0000862655
                  INT        0.0000862655     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002778813
                  INT       -0.0002778813     RAT   1.0000000000
 IT   7  charge   DNS       -0.0548465447
                  INT       -0.0548465447     RAT   1.0000000000
 IT   7  spin     DNS        0.0243551986
                  INT        0.0243551986     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0007701059
                  INT       -0.0007701059     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.3991758663
 <SCF>:     TOTDOSEF    27.6899502231  TOTDOSEFX   27.6899502231

 <CHRDNS>:  TOTNOS       9.3991758663  DQ           0.3791758663
 <CHRDNS>:  TOTDOS      27.6899502231  TOTDOSX     27.6899502231


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.37917587 els.
 E_F CORRECTION     -0.01369363
 NEW FERMI ENERGY    0.70528346


  33 E= 0.7053 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0882   1.0376    0.0113  -0.0019  -0.00000  0.00000    -5.16 s      0.09
  p    1.2578   1.5001    0.0614  -0.0076   0.00510 -0.00005     0.02 ns     0.00
  d    1.7327   0.3085    0.0944   0.0025  -0.01532  0.00005    -0.02 cor    0.09
  f    0.4459   0.0596    0.0111   0.0009  -0.00640  0.00008   -0.01
 sum   3.5247   2.9058    0.1782  -0.0061  -0.01662  0.00008    -5.17 v+c   -5.08
 E_band         1.27714458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7053 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0948   0.5652    0.0093  -0.0022  -0.00000  0.00000   -11.17 s      1.26
  p    1.4768   0.6614    0.0195  -0.0033   0.00508 -0.00014    -0.15 ns    -0.01
  d   10.5147   2.6185   -0.2896  -0.0372   0.08403 -0.00056     0.00 cor    1.25
  f    0.4316   0.0672    0.0125   0.0008  -0.00579  0.00009   -0.01
 sum  12.5180   3.9124   -0.2482  -0.0420   0.08333 -0.00061   -11.33 v+c  -10.08
 E_band         2.26099081 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7053 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0931   0.6112    0.0095  -0.0024  -0.00000  0.00000   -11.97 s      2.46
  p    1.4095   0.7319    0.0278  -0.0042   0.00501 -0.00012    -0.10 ns    -0.01
  d    9.9125   3.6042    0.2908  -0.0609   0.04331  0.00072     0.42 cor    2.45
  f    0.4224   0.0640    0.0122   0.0008  -0.00571  0.00009   -0.01
 sum  11.8375   5.0114    0.3403  -0.0667   0.04261  0.00069   -11.66 v+c   -9.21
 E_band         2.90851558 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7053 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0935   0.6473    0.0093   0.0021  -0.00000 -0.00000    14.87 s    -40.69
  p    1.3888   0.7788    0.0283   0.0026   0.00513 -0.00017    -0.22 ns     0.19
  d    9.9865   4.5950    0.2980   0.2094   0.06364 -0.00144    -1.37 cor  -40.49
  f    0.4101   0.0612    0.0137   0.0009  -0.00551  0.00009   -0.01
 sum  11.8788   6.0824    0.3493   0.2150   0.06325 -0.00152    13.27 v+c  -27.22
 E_band         3.52416839 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7053 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2312   0.5512    0.0185  -0.0016  -0.00000  0.00000    -7.81 s      1.44
  p    1.1696   0.7460    0.0282  -0.0029   0.00164 -0.00006    -0.05 ns    -0.01
  d   11.7359   2.6115    0.3858  -0.0311   0.06369 -0.00154    -0.25 cor    1.43
  f    0.2745   0.0698    0.0047   0.0005  -0.00142 -0.00001   -0.01
 sum  13.4112   3.9785    0.4372  -0.0351   0.06391 -0.00161    -8.11 v+c   -6.68
 E_band         2.17475856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7053 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2413   0.5905    0.0193  -0.0018  -0.00000  0.00000    -8.73 s      2.27
  p    1.1581   0.8009    0.0321  -0.0035   0.00176 -0.00006    -0.03 ns    -0.01
  d   20.0885   3.5828    0.7217  -0.0469   0.14642 -0.00204    -0.48 cor    2.26
  f    0.2619   0.0667    0.0043   0.0005  -0.00136 -0.00001   -0.01
 sum  21.7498   5.0409    0.7773  -0.0517   0.14682 -0.00210    -9.24 v+c   -6.98
 E_band         2.79945577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7053 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2523   0.6182    0.0204   0.0035  -0.00000 -0.00000    21.11 s    -48.98
  p    1.1687   0.8315    0.0328   0.0044   0.00191 -0.00012    -0.17 ns     0.22
  d   29.4393   4.5792    2.7197   0.4414   0.70164 -0.01185    -6.67 cor  -48.77
  f    0.2505   0.0638    0.0048   0.0007  -0.00130 -0.00001    0.02
 sum  31.1108   6.0928    2.7777   0.4501   0.70225 -0.01198    14.29 v+c  -34.48
 E_band         3.43723426 [Ry]
 -------------------------------------------------------------------------------
 TOT  27.6900   9.0200             0.1145           -0.00440
 E_band         4.90479951 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.905810401137257     
 <SCF>:   QEL    21.912356986371559     
 <SCF>:   QEL    23.011398283198371     
 <SCF>:   QEL    24.082371395870158     
 <SCF>:   QEL    21.978504630774054     
 <SCF>:   QEL    23.040898453319070     
 <SCF>:   QEL    24.092770868526387     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.90581  -0.09419  -0.00000    1  -0.02350   0.01647
       2   721  22  21.91236  -0.08764   0.00000    1  -0.02350   0.01647
       3   721  23  23.01140   0.01140  -0.00000    1  -0.02350   0.01647
       4   721  24  24.08237   0.08237  -0.00000    1  -0.02350   0.01647
       5   721  22  21.97850  -0.02150  -0.00000    2   0.02350  -0.01647
       6   721  23  23.04090   0.04090   0.00000    2   0.02350  -0.01647
       7   721  24  24.09277   0.09277  -0.00000    2   0.02350  -0.01647

     total energy       -3094.24442935

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752047
 *******************************************************************************

     rms-error for type  1:  V =  5.6525D-01     B =  1.2875D-03
     rms-error for type  2:  V =  3.6363D-01     B =  7.7802D-03
     rms-error for type  3:  V =  4.9690D-01     B =  8.5242D-03
     rms-error for type  4:  V =  4.6622D-01     B =  3.7308D-02
     rms-error for type  5:  V =  2.8077D-01     B =  5.3888D-03
     rms-error for type  6:  V =  7.3715D-02     B =  5.9002D-03
     rms-error for type  7:  V =  4.0590D-01     B =  1.6029D-02
     iter.   9     average:  V =  5.6525D-01     B =  3.7308D-02

     execution time for last iteration        10.975 sec


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


 *******************************************************************************
   9 ERR 0.565E+00 0.373E-01 EF  0.70528 -0.01369 D  27.690 M   0.1145  -0.0044
     ETOT      -3094.24442935    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.616

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.352647     2     2    core     -
          Al     1  13   2  s  1/2      -6.706571     2     4    core     -
          Al     1  13   2  p  1/2      -3.951036
          Al     1  13   2  p  3/2      -3.918714     6    10    core     -

          Ti     2  22   1  s  1/2    -355.611736     2     2    core     -
          Ti     2  22   2  s  1/2     -38.107543     2     4    core     -
          Ti     2  22   2  p  1/2     -31.665141
          Ti     2  22   2  p  3/2     -31.242034     6    10    core     -
          Ti     2  22   3  s  1/2      -3.346257     2    12    core     -
          Ti     2  22   3  p  1/2      -1.664047
          Ti     2  22   3  p  3/2      -1.616100     6    18    core     -

          V      3  23   1  s  1/2    -392.036092     2     2    core     -
          V      3  23   2  s  1/2     -42.973960     2     4    core     -
          V      3  23   2  p  1/2     -36.100503
          V      3  23   2  p  3/2     -35.580064     6    10    core     -
          V      3  23   3  s  1/2      -3.916570     2    12    core     -
          V      3  23   3  p  1/2      -2.061609
          V      3  23   3  p  3/2      -2.000290     6    18    core     -

          Cr     4  24   1  s  1/2    -430.261106     2     2    core     -
          Cr     4  24   2  s  1/2     -48.072567     2     4    core     -
          Cr     4  24   2  p  1/2     -40.765326
          Cr     4  24   2  p  3/2     -40.131385     6    10    core     -
          Cr     4  24   3  s  1/2      -4.479659     2    12    core     -
          Cr     4  24   3  p  1/2      -2.449969
          Cr     4  24   3  p  3/2      -2.373196     6    18    core     -

          Ti     5  22   1  s  1/2    -355.667201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165794     2     4    core     -
          Ti     5  22   2  p  1/2     -31.723195
          Ti     5  22   2  p  3/2     -31.300093     6    10    core     -
          Ti     5  22   3  s  1/2      -3.388830     2    12    core     -
          Ti     5  22   3  p  1/2      -1.703490
          Ti     5  22   3  p  3/2      -1.655219     6    18    core     -

          V      6  23   1  s  1/2    -392.080869     2     2    core     -
          V      6  23   2  s  1/2     -43.020891     2     4    core     -
          V      6  23   2  p  1/2     -36.147261
          V      6  23   2  p  3/2     -35.626829     6    10    core     -
          V      6  23   3  s  1/2      -3.952221     2    12    core     -
          V      6  23   3  p  1/2      -2.095013
          V      6  23   3  p  3/2      -2.033416     6    18    core     -

          Cr     7  24   1  s  1/2    -430.284441     2     2    core     -
          Cr     7  24   2  s  1/2     -48.096595     2     4    core     -
          Cr     7  24   2  p  1/2     -40.789274
          Cr     7  24   2  p  3/2     -40.155337     6    10    core     -
          Cr     7  24   3  s  1/2      -4.498671     2    12    core     -
          Cr     7  24   3  p  1/2      -2.467706
          Cr     7  24   3  p  3/2      -2.390756     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35267610      -345270.961    -0.997
   1   1s1/2  1/2  -1   2    -109.35261823       345271.062     0.997
                                                      0.100    -0.000

   1   2s1/2 -1/2  -1  12      -6.70660525       -23334.646    -1.000
   1   2s1/2  1/2  -1   3      -6.70653596        23334.632     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.91875583        -3543.612    -1.000
   1   2p3/2 -1/2  -2   4      -3.91872789        -1183.773    -0.331
   1   2p1/2 -1/2   1   5      -3.95102252        -6002.271     0.331
   1   2p3/2  1/2  -2   3      -3.91870000         1178.657     0.335
   1   2p1/2  1/2   1   3      -3.95105040         6007.378    -0.335
   1   2p3/2  3/2  -2   3      -3.91867215         3543.621     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.087
                                      (S)             0.087
  *********************************************************


          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    -355.61175002     -1761372.195    -0.992
   2   1s1/2  1/2  -1   2    -355.61172183      1761372.262     0.992
                                                      0.067    -0.000

   2   2s1/2 -1/2  -1   8     -38.10767800      -154150.858    -0.999
   2   2s1/2  1/2  -1   3     -38.10740833       154152.186     0.999
                                                      1.328    -0.000

   2   2p3/2 -3/2  -2  10     -31.24214511       -25852.068    -0.998
   2   2p3/2 -1/2  -2   3     -31.24207079        -8621.201    -0.332
   2   2p1/2 -1/2   1   5     -31.66510470       -45074.375     0.331
   2   2p3/2  1/2  -2   3     -31.24199649         8613.592     0.333
   2   2p1/2  1/2   1   3     -31.66517777        45081.757    -0.332
   2   2p3/2  3/2  -2   3     -31.24192222        25852.292     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.34665363       -21186.513    -1.000
   2   3s1/2  1/2  -1   3      -3.34586017        21186.395     1.000
                                                     -0.118     0.000

   2   3p3/2 -3/2  -2  14      -1.61649638        -2957.819    -1.000
   2   3p3/2 -1/2  -2   4      -1.61622953         -999.979    -0.318
   2   3p1/2 -1/2   1   5      -1.66391826        -5158.555     0.318
   2   3p3/2  1/2  -2   3      -1.61596563          972.552     0.348
   2   3p1/2  1/2   1   3      -1.66418235         5185.995    -0.348
   2   3p3/2  3/2  -2   3      -1.61570459         2957.797     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.266
                                      (S)             1.276
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000779

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.03610845     -2023753.395    -0.991
   3   1s1/2  1/2  -1   2    -392.03607601      2023753.530     0.991
                                                      0.135    -0.000

   3   2s1/2 -1/2  -1   7     -42.97425590      -180186.733    -0.998
   3   2s1/2  1/2  -1   3     -42.97366452       180189.827     0.998
                                                      3.094    -0.000

   3   2p3/2 -3/2  -2   9     -35.58030175       -30283.410    -0.998
   3   2p3/2 -1/2  -2   3     -35.58014295       -10102.308    -0.332
   3   2p1/2 -1/2   1   5     -36.10042552       -53019.220     0.331
   3   2p3/2  1/2  -2   3     -35.57998425        10086.827     0.334
   3   2p1/2  1/2   1   3     -36.10058120        53034.173    -0.333
   3   2p3/2  3/2  -2   3     -35.57982565        30283.931     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.91735262       -25365.305    -1.000
   3   3s1/2  1/2  -1   3      -3.91578680        25364.538     1.000
                                                     -0.768     0.000

   3   3p3/2 -3/2  -2  14      -2.00106201        -3593.165    -1.000
   3   3p3/2 -1/2  -2   4      -2.00053836        -1224.070    -0.311
   3   3p1/2 -1/2   1   5      -2.06136010        -6285.327     0.310
   3   3p3/2  1/2  -2   4      -2.00002359         1173.186     0.355
   3   3p1/2  1/2   1   4      -2.06187597         6336.371    -0.355
   3   3p3/2  3/2  -2   3      -1.99951726         3592.997     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.448
                                      (S)             2.462
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000584

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26106074     -2312205.747    -0.990
   4   1s1/2  1/2  -1   2    -430.26115207      2312203.666     0.990
                                                     -2.081     0.000

   4   2s1/2 -1/2  -1   7     -48.06672780      -209220.327    -0.998
   4   2s1/2  1/2  -1   3     -48.07840700       209155.706     0.998
                                                    -64.621     0.000

   4   2p3/2 -3/2  -2   9     -40.12680248       -35209.385    -0.998
   4   2p3/2 -1/2  -2   4     -40.12982916       -11595.404    -0.345
   4   2p1/2 -1/2   1   5     -40.76684916       -62047.098     0.344
   4   2p3/2  1/2  -2   3     -40.13288419        11879.927     0.320
   4   2p1/2  1/2   1   3     -40.76386118        61773.657    -0.319
   4   2p3/2  3/2  -2   3     -40.13596838        35198.468     0.998
                                                      0.165     0.000

   4   3s1/2 -1/2  -1  11      -4.46578924       -29954.744    -1.000
   4   3s1/2  1/2  -1   3      -4.49352994        29980.694     1.000
                                                     25.949    -0.000

   4   3p3/2 -3/2  -2  13      -2.35968425        -4284.914    -1.000
   4   3p3/2 -1/2  -2   4      -2.36683409        -1191.874    -0.588
   4   3p1/2 -1/2   1   5      -2.45635095        -7809.333     0.588
   4   3p3/2  1/2  -2   4      -2.37537576         2075.798    -0.021
   4   3p1/2  1/2   1   4      -2.44777141         6919.538     0.021
   4   3p3/2  3/2  -2   3      -2.38670850         4290.813     1.000
                                                      0.028    -0.000

  ---------------------------------------------------------
                                                    -40.560
                                      (S)           -40.753
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003291

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66721122     -1761367.922    -0.992
   5   1s1/2  1/2  -1   2    -355.66719007      1761367.985     0.992
                                                      0.063    -0.000

   5   2s1/2 -1/2  -1   8     -38.16593907      -154153.131    -0.999
   5   2s1/2  1/2  -1   3     -38.16564871       154154.607     0.999
                                                      1.476    -0.000

   5   2p3/2 -3/2  -2  10     -31.30021125       -25851.889    -0.998
   5   2p3/2 -1/2  -2   3     -31.30013224        -8621.385    -0.332
   5   2p1/2 -1/2   1   5     -31.72315606       -45073.785     0.331
   5   2p3/2  1/2  -2   3     -31.30005325         8613.297     0.333
   5   2p1/2  1/2   1   3     -31.72323367        45081.620    -0.332
   5   2p3/2  3/2  -2   3     -31.29997429        25852.139     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.38925885       -21260.430    -1.000
   5   3s1/2  1/2  -1   3      -3.38840157        21260.312     1.000
                                                     -0.118     0.000

   5   3p3/2 -3/2  -2  15      -1.65564598        -2974.735    -1.000
   5   3p3/2 -1/2  -2   4      -1.65535774        -1006.738    -0.317
   5   3p1/2 -1/2   1   5      -1.70335123        -5186.308     0.317
   5   3p3/2  1/2  -2   3      -1.65507293          977.171     0.349
   5   3p1/2  1/2   1   3      -1.70363627         5215.895    -0.349
   5   3p3/2  3/2  -2   3      -1.65479142         2974.708     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.411
                                      (S)             1.421
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000641

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.08088166     -2023750.220    -0.991
   6   1s1/2  1/2  -1   2    -392.08085656      2023750.336     0.991
                                                      0.116    -0.000

   6   2s1/2 -1/2  -1   7     -43.02116447      -180187.923    -0.998
   6   2s1/2  1/2  -1   3     -43.02061664       180190.812     0.998
                                                      2.888    -0.000

   6   2p3/2 -3/2  -2   9     -35.62704833       -30283.162    -0.998
   6   2p3/2 -1/2  -2   3     -35.62690182       -10101.619    -0.332
   6   2p1/2 -1/2   1   5     -36.14718963       -53019.284     0.331
   6   2p3/2  1/2  -2   3     -35.62675540        10087.336     0.333
   6   2p1/2  1/2   1   3     -36.14733323        53033.074    -0.333
   6   2p3/2  3/2  -2   3     -35.62660905        30283.649     0.998
                                                     -0.006    -0.000

   6   3s1/2 -1/2  -1  10      -3.95294050       -25426.312    -1.000
   6   3s1/2  1/2  -1   3      -3.95150105        25425.551     1.000
                                                     -0.761     0.000

   6   3p3/2 -3/2  -2  14      -2.03412455        -3607.506    -1.000
   6   3p3/2 -1/2  -2   4      -2.03364458        -1226.596    -0.313
   6   3p1/2 -1/2   1   5      -2.09478299        -6312.052     0.312
   6   3p3/2  1/2  -2   3      -2.03317204         1179.918     0.353
   6   3p1/2  1/2   1   3      -2.09525662         6358.894    -0.353
   6   3p3/2  3/2  -2   3      -2.03270660         3607.336     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.232
                                      (S)             2.244
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000402

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.28437922     -2312205.625    -0.990
   7   1s1/2  1/2  -1   2    -430.28450349      2312203.091     0.990
                                                     -2.534     0.000

   7   2s1/2 -1/2  -1   7     -48.08958150      -209226.797    -0.998
   7   2s1/2  1/2  -1   3     -48.10361034       209149.305     0.998
                                                    -77.492     0.000

   7   2p3/2 -3/2  -2   9     -40.14982968       -35210.319    -0.998
   7   2p3/2 -1/2  -2   4     -40.15346017       -11567.982    -0.348
   7   2p1/2 -1/2   1   5     -40.79111172       -62073.077     0.347
   7   2p3/2  1/2  -2   3     -40.15713148        11909.933     0.317
   7   2p1/2  1/2   1   3     -40.78752079        61744.416    -0.316
   7   2p3/2  3/2  -2   3     -40.16084504        35197.227     0.998
                                                      0.198     0.000

   7   3s1/2 -1/2  -1  11      -4.48202930       -29987.603    -1.000
   7   3s1/2  1/2  -1   3      -4.51531293        30018.518     1.000
                                                     30.915    -0.000

   7   3p3/2 -3/2  -2  14      -2.37453591        -4293.076    -1.000
   7   3p3/2 -1/2  -2   4      -2.38275280        -1181.365    -0.625
   7   3p1/2 -1/2   1   5      -2.47573327        -7838.133     0.625
   7   3p3/2  1/2  -2   4      -2.39278600         2254.109    -0.094
   7   3p1/2  1/2   1   4      -2.46565519         6758.402     0.094
   7   3p3/2  3/2  -2   3      -2.40697794         4300.084     1.000
                                                      0.020    -0.000

  ---------------------------------------------------------
                                                    -48.893
                                      (S)           -49.111
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002970


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0354555347
                  INT       -0.0354555347     RAT   1.0000000000
 IT   1  spin     DNS       -0.0013677485
                  INT       -0.0013677485     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000249063
                  INT        0.0000249063     RAT   1.0000000000
 IT   2  charge   DNS       -0.0076764423
                  INT       -0.0076764423     RAT   1.0000000000
 IT   2  spin     DNS       -0.0027106576
                  INT       -0.0027106576     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0004984702
                  INT       -0.0004984702     RAT   1.0000000000
 IT   3  charge   DNS        0.0111663210
                  INT        0.0111663210     RAT   1.0000000000
 IT   3  spin     DNS       -0.0082022507
                  INT       -0.0082022507     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000323122
                  INT        0.0000323122     RAT   1.0000000000
 IT   4  charge   DNS        0.0130064482
                  INT        0.0130064482     RAT   1.0000000000
 IT   4  spin     DNS       -0.0113062755
                  INT       -0.0113062755     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002808474
                  INT        0.0002808474     RAT   1.0000000000
 IT   5  charge   DNS       -0.0614295897
                  INT       -0.0614295897     RAT   1.0000000000
 IT   5  spin     DNS       -0.0060588808
                  INT       -0.0060588808     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000896696
                  INT       -0.0000896696     RAT   1.0000000000
 IT   6  charge   DNS       -0.0651221167
                  INT       -0.0651221167     RAT   1.0000000000
 IT   6  spin     DNS       -0.0083408399
                  INT       -0.0083408399     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002124312
                  INT       -0.0002124312     RAT   1.0000000000
 IT   7  charge   DNS       -0.0563608188
                  INT       -0.0563608188     RAT   1.0000000000
 IT   7  spin     DNS        0.0014525960
                  INT        0.0014525960     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016875841
                  INT       -0.0016875841     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      8.9934594513
 <SCF>:     TOTDOSEF    25.7183362546  TOTDOSEFX   25.7183362546

 <CHRDNS>:  TOTNOS       8.9934594513  DQ          -0.0265405487
 <CHRDNS>:  TOTDOS      25.7183362546  TOTDOSX     25.7183362546


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.02654055 els.
 E_F CORRECTION      0.00103197
 NEW FERMI ENERGY    0.70631543


  33 E= 0.7063 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0828   1.0391    0.0036  -0.0019  -0.00000  0.00000    -5.13 s      0.09
  p    1.2485   1.5062    0.0149  -0.0081   0.00078 -0.00002     0.03 ns     0.00
  d    1.2964   0.3121    0.0994   0.0016  -0.00241 -0.00003    -0.02 cor    0.09
  f    0.3619   0.0600    0.0190   0.0007  -0.00016  0.00004   -0.01
 sum   2.9896   2.9174    0.1370  -0.0077  -0.00179 -0.00001    -5.13 v+c   -5.04
 E_band         1.28676099 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7063 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1046   0.5654    0.0005  -0.0022  -0.00000  0.00000   -11.16 s      1.28
  p    2.0029   0.6607   -0.1921  -0.0029   0.00054 -0.00010    -0.11 ns    -0.01
  d   16.7533   2.5658   -1.9551  -0.0239   0.12601 -0.00154    -0.24 cor    1.27
  f    0.3570   0.0676    0.0180   0.0006   0.00017  0.00005   -0.01
 sum  19.2179   3.8595   -2.1286  -0.0285   0.12673 -0.00159   -11.51 v+c  -10.24
 E_band         2.23203358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7063 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1006   0.6118    0.0010  -0.0024  -0.00000  0.00000   -11.95 s      2.46
  p    1.8266   0.7325   -0.1446  -0.0041   0.00077 -0.00009    -0.06 ns    -0.01
  d   14.2961   3.5688   -1.0617  -0.0552   0.09587  0.00020     0.25 cor    2.45
  f    0.3479   0.0644    0.0177   0.0006   0.00012  0.00005   -0.01
 sum  16.5713   4.9775   -1.1877  -0.0610   0.09677  0.00016   -11.77 v+c   -9.32
 E_band         2.89527363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7063 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0997   0.6483    0.0006   0.0021  -0.00000 -0.00000    14.95 s    -40.75
  p    1.7596   0.7807   -0.1356   0.0027   0.00103 -0.00014    -0.19 ns     0.19
  d   12.2186   4.5794   -1.4308   0.2160   0.12111 -0.00193    -1.59 cor  -40.56
  f    0.3375   0.0616    0.0185   0.0007   0.00016  0.00005   -0.01
 sum  14.4154   6.0700   -1.5473   0.2215   0.12230 -0.00202    13.17 v+c  -27.39
 E_band         3.52700232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7063 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1849   0.5516    0.0126  -0.0017  -0.00000  0.00000    -8.30 s      1.42
  p    1.4229   0.7466   -0.0864  -0.0029  -0.00072 -0.00003    -0.01 ns    -0.01
  d   10.0891   2.6021    0.0567  -0.0335  -0.01221 -0.00075    -0.07 cor    1.41
  f    0.2938   0.0699   -0.0129   0.0005  -0.00147 -0.00001   -0.01
 sum  11.9907   3.9703   -0.0301  -0.0377  -0.01441 -0.00080    -8.38 v+c   -6.97
 E_band         2.17868194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7063 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1902   0.5919    0.0139  -0.0019  -0.00000  0.00000    -9.26 s      2.24
  p    1.3676   0.8034   -0.0688  -0.0036  -0.00071 -0.00002     0.01 ns    -0.01
  d   15.6337   3.5991    0.6451  -0.0544  -0.03809 -0.00067    -0.03 cor    2.23
  f    0.2818   0.0669   -0.0127   0.0005  -0.00143 -0.00001   -0.01
 sum  17.4734   5.0613    0.5775  -0.0594  -0.04024 -0.00071    -9.29 v+c   -7.06
 E_band         2.82339106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7063 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1973   0.6200    0.0147   0.0034  -0.00000 -0.00000    20.64 s    -49.11
  p    1.3642   0.8348   -0.0689   0.0044  -0.00061 -0.00008    -0.14 ns     0.22
  d   22.5634   4.5880    3.2160   0.4149   0.08156 -0.00877    -5.20 cor  -48.89
  f    0.2705   0.0640   -0.0116   0.0007  -0.00138 -0.00001   -0.03
 sum  24.3954   6.1068    3.1503   0.4234   0.07957 -0.00886    15.27 v+c  -33.62
 E_band         3.45909737 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.7183   9.0200             0.1073           -0.00319
 E_band         4.92122677 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.917379570270638     
 <SCF>:   QEL    21.859486458033611     
 <SCF>:   QEL    22.977545096895589     
 <SCF>:   QEL    24.070013267136400     
 <SCF>:   QEL    21.970320944300763     
 <SCF>:   QEL    23.061285287130492     
 <SCF>:   QEL    24.106831832896511     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.91738  -0.08262  -0.00000    1  -0.02901   0.02032
       2   721  22  21.85949  -0.14051  -0.00000    1  -0.02901   0.02032
       3   721  23  22.97755  -0.02245  -0.00000    1  -0.02901   0.02032
       4   721  24  24.07001   0.07001   0.00000    1  -0.02901   0.02032
       5   721  22  21.97032  -0.02968  -0.00000    2   0.02901  -0.02032
       6   721  23  23.06129   0.06129  -0.00000    2   0.02901  -0.02032
       7   721  24  24.10683   0.10683   0.00000    2   0.02901  -0.02032

     total energy       -3094.24153322

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752579
 *******************************************************************************

     rms-error for type  1:  V =  3.8368D-01     B =  2.3496D-03
     rms-error for type  2:  V =  2.1275D-01     B =  3.8829D-03
     rms-error for type  3:  V =  1.7342D-01     B =  7.5309D-03
     rms-error for type  4:  V =  3.8271D-01     B =  3.6421D-02
     rms-error for type  5:  V =  1.0698D-01     B =  6.2865D-03
     rms-error for type  6:  V =  1.2169D-01     B =  7.6522D-03
     rms-error for type  7:  V =  2.8587D-01     B =  2.0194D-02
     iter.  10     average:  V =  3.8368D-01     B =  3.6421D-02

     execution time for last iteration        14.668 sec


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


 *******************************************************************************
  10 ERR 0.384E+00 0.364E-01 EF  0.70632  0.00103 D  25.718 M   0.1073  -0.0032
     ETOT      -3094.24153322    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.622

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.358465     2     2    core     -
          Al     1  13   2  s  1/2      -6.712484     2     4    core     -
          Al     1  13   2  p  1/2      -3.956885
          Al     1  13   2  p  3/2      -3.924560     6    10    core     -

          Ti     2  22   1  s  1/2    -355.620299     2     2    core     -
          Ti     2  22   2  s  1/2     -38.116601     2     4    core     -
          Ti     2  22   2  p  1/2     -31.674178
          Ti     2  22   2  p  3/2     -31.251070     6    10    core     -
          Ti     2  22   3  s  1/2      -3.352212     2    12    core     -
          Ti     2  22   3  p  1/2      -1.669602
          Ti     2  22   3  p  3/2      -1.621611     6    18    core     -

          V      3  23   1  s  1/2    -392.042621     2     2    core     -
          V      3  23   2  s  1/2     -42.981315     2     4    core     -
          V      3  23   2  p  1/2     -36.107799
          V      3  23   2  p  3/2     -35.587361     6    10    core     -
          V      3  23   3  s  1/2      -3.920990     2    12    core     -
          V      3  23   3  p  1/2      -2.065685
          V      3  23   3  p  3/2      -2.004318     6    18    core     -

          Cr     4  24   1  s  1/2    -430.261089     2     2    core     -
          Cr     4  24   2  s  1/2     -48.075656     2     4    core     -
          Cr     4  24   2  p  1/2     -40.768044
          Cr     4  24   2  p  3/2     -40.134131     6    10    core     -
          Cr     4  24   3  s  1/2      -4.482913     2    12    core     -
          Cr     4  24   3  p  1/2      -2.452966
          Cr     4  24   3  p  3/2      -2.376160     6    18    core     -

          Ti     5  22   1  s  1/2    -355.670303     2     2    core     -
          Ti     5  22   2  s  1/2     -38.169870     2     4    core     -
          Ti     5  22   2  p  1/2     -31.727169
          Ti     5  22   2  p  3/2     -31.304072     6    10    core     -
          Ti     5  22   3  s  1/2      -3.391842     2    12    core     -
          Ti     5  22   3  p  1/2      -1.706305
          Ti     5  22   3  p  3/2      -1.658012     6    18    core     -

          V      6  23   1  s  1/2    -392.083099     2     2    core     -
          V      6  23   2  s  1/2     -43.024291     2     4    core     -
          V      6  23   2  p  1/2     -36.150533
          V      6  23   2  p  3/2     -35.630108     6    10    core     -
          V      6  23   3  s  1/2      -3.954714     2    12    core     -
          V      6  23   3  p  1/2      -2.097334
          V      6  23   3  p  3/2      -2.035716     6    18    core     -

          Cr     7  24   1  s  1/2    -430.281687     2     2    core     -
          Cr     7  24   2  s  1/2     -48.097126     2     4    core     -
          Cr     7  24   2  p  1/2     -40.789387
          Cr     7  24   2  p  3/2     -40.155481     6    10    core     -
          Cr     7  24   3  s  1/2      -4.501015     2    12    core     -
          Cr     7  24   3  p  1/2      -2.469921
          Cr     7  24   3  p  3/2      -2.392962     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.35849633      -345271.303    -0.997
   1   1s1/2  1/2  -1   2    -109.35843456       345271.411     0.997
                                                      0.108    -0.000

   1   2s1/2 -1/2  -1  12      -6.71252134       -23336.024    -1.000
   1   2s1/2  1/2  -1   3      -6.71244732        23336.010     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.92460439        -3543.904    -1.000
   1   2p3/2 -1/2  -2   4      -3.92457453        -1184.047    -0.331
   1   2p1/2 -1/2   1   5      -3.95686992        -6002.581     0.331
   1   2p3/2  1/2  -2   3      -3.92454472         1178.580     0.336
   1   2p1/2  1/2   1   3      -3.95689971         6008.038    -0.335
   1   2p3/2  3/2  -2   3      -3.92451497         3543.914     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.094
                                      (S)             0.094
  *********************************************************


          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    -355.62031372     -1761371.284    -0.992
   2   1s1/2  1/2  -1   2    -355.62028395      1761371.354     0.992
                                                      0.070    -0.000

   2   2s1/2 -1/2  -1   8     -38.11674505      -154151.875    -0.999
   2   2s1/2  1/2  -1   3     -38.11645631       154153.299     0.999
                                                      1.424    -0.000

   2   2p3/2 -3/2  -2  10     -31.25118878       -25852.118    -0.998
   2   2p3/2 -1/2  -2   3     -31.25110926        -8621.487    -0.332
   2   2p1/2 -1/2   1   5     -31.67413845       -45074.198     0.331
   2   2p3/2  1/2  -2   3     -31.25102976         8613.346     0.333
   2   2p1/2  1/2   1   3     -31.67421663        45082.096    -0.332
   2   2p3/2  3/2  -2   3     -31.25095029        25852.358     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.35263651       -21198.187    -1.000
   2   3s1/2  1/2  -1   3      -3.35178722        21198.059     1.000
                                                     -0.128     0.000

   2   3p3/2 -3/2  -2  14      -1.62203438        -2960.461    -1.000
   2   3p3/2 -1/2  -2   4      -1.62174855        -1001.870    -0.317
   2   3p1/2 -1/2   1   5      -1.66946417        -5162.065     0.317
   2   3p3/2  1/2  -2   3      -1.62146610          972.516     0.349
   2   3p1/2  1/2   1   3      -1.66974683         5191.434    -0.349
   2   3p3/2  3/2  -2   3      -1.62118692         2960.438     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.355
                                      (S)             1.366
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000827

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04263843     -2023751.993    -0.991
   3   1s1/2  1/2  -1   2    -392.04260398      2023752.139     0.991
                                                      0.146    -0.000

   3   2s1/2 -1/2  -1   7     -42.98163701      -180187.141    -0.998
   3   2s1/2  1/2  -1   3     -42.98099243       180190.518     0.998
                                                      3.377    -0.000

   3   2p3/2 -3/2  -2   9     -35.58762066       -30283.301    -0.998
   3   2p3/2 -1/2  -2   3     -35.58744768       -10102.972    -0.332
   3   2p1/2 -1/2   1   5     -36.10771389       -53018.381     0.331
   3   2p3/2  1/2  -2   3     -35.58727482        10086.109     0.334
   3   2p1/2  1/2   1   3     -36.10788345        53034.667    -0.333
   3   2p3/2  3/2  -2   3     -35.58710206        30283.870     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.92184228       -25377.423    -1.000
   3   3s1/2  1/2  -1   3      -3.92013754        25376.578     1.000
                                                     -0.845     0.000

   3   3p3/2 -3/2  -2  14      -2.00515867        -3595.870    -1.000
   3   3p3/2 -1/2  -2   4      -2.00458783        -1227.393    -0.309
   3   3p1/2 -1/2   1   5      -2.06541413        -6287.524     0.308
   3   3p3/2  1/2  -2   4      -2.00402751         1172.004     0.357
   3   3p1/2  1/2   1   4      -2.06597566         6343.090    -0.357
   3   3p3/2  3/2  -2   3      -2.00347718         3595.685     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.662
                                      (S)             2.677
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000629

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.26104858     -2312200.985    -0.990
   4   1s1/2  1/2  -1   2    -430.26112895      2312198.991     0.990
                                                     -1.994     0.000

   4   2s1/2 -1/2  -1   7     -48.06999194      -209213.995    -0.998
   4   2s1/2  1/2  -1   3     -48.08132001       209151.242     0.998
                                                    -62.753     0.000

   4   2p3/2 -3/2  -2   9     -40.12968781       -35207.886    -0.998
   4   2p3/2 -1/2  -2   4     -40.13262321       -11599.106    -0.345
   4   2p1/2 -1/2   1   5     -40.76952032       -62040.754     0.344
   4   2p3/2  1/2  -2   3     -40.13558528        11874.969     0.320
   4   2p1/2  1/2   1   3     -40.76662337        61775.653    -0.319
   4   2p3/2  3/2  -2   3     -40.13857476        35197.285     0.998
                                                      0.160     0.000

   4   3s1/2 -1/2  -1  11      -4.46946566       -29962.395    -1.000
   4   3s1/2  1/2  -1   3      -4.49636027        29987.741     1.000
                                                     25.346    -0.000

   4   3p3/2 -3/2  -2  13      -2.36306318        -4286.776    -1.000
   4   3p3/2 -1/2  -2   4      -2.37004195        -1195.168    -0.582
   4   3p1/2 -1/2   1   5      -2.45910374        -7809.605     0.582
   4   3p3/2  1/2  -2   4      -2.37834760         2050.409    -0.009
   4   3p1/2  1/2   1   4      -2.45076114         6948.631     0.009
   4   3p3/2  3/2  -2   3      -2.38925867         4292.535     1.000
                                                      0.026    -0.000

  ---------------------------------------------------------
                                                    -39.216
                                      (S)           -39.402
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003171

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.67031429     -1761366.728    -0.992
   5   1s1/2  1/2  -1   2    -355.67029168      1761366.797     0.992
                                                      0.068    -0.000

   5   2s1/2 -1/2  -1   8     -38.17002895      -154152.255    -0.999
   5   2s1/2  1/2  -1   3     -38.16971183       154153.869     0.999
                                                      1.614    -0.000

   5   2p3/2 -3/2  -2  10     -31.30420162       -25851.586    -0.998
   5   2p3/2 -1/2  -2   3     -31.30411538        -8621.658    -0.332
   5   2p1/2 -1/2   1   5     -31.72712637       -45072.910     0.331
   5   2p3/2  1/2  -2   3     -31.30402917         8612.831     0.333
   5   2p1/2  1/2   1   3     -31.72721108        45081.462    -0.332
   5   2p3/2  3/2  -2   3     -31.30394299        25851.859     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.39230935       -21265.786    -1.000
   5   3s1/2  1/2  -1   3      -3.39137414        21265.652     1.000
                                                     -0.134     0.000

   5   3p3/2 -3/2  -2  15      -1.65847843        -2975.971    -1.000
   5   3p3/2 -1/2  -2   4      -1.65816372        -1008.562    -0.316
   5   3p1/2 -1/2   1   5      -1.70615333        -5187.002     0.316
   5   3p3/2  1/2  -2   3      -1.65785309          976.313     0.350
   5   3p1/2  1/2   1   3      -1.70646421         5219.273    -0.350
   5   3p3/2  3/2  -2   3      -1.65754638         2975.941     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.538
                                      (S)             1.549
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000696

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.08311219     -2023748.711    -0.991
   6   1s1/2  1/2  -1   2    -392.08308533      2023748.838     0.991
                                                      0.127    -0.000

   6   2s1/2 -1/2  -1   7     -43.02459197      -180186.550    -0.998
   6   2s1/2  1/2  -1   3     -43.02399019       180189.726     0.998
                                                      3.176    -0.000

   6   2p3/2 -3/2  -2   9     -35.63034951       -30282.740    -0.998
   6   2p3/2 -1/2  -2   3     -35.63018864       -10102.188    -0.332
   6   2p1/2 -1/2   1   5     -36.15045427       -53017.905     0.331
   6   2p3/2  1/2  -2   3     -35.63002788        10086.506     0.334
   6   2p1/2  1/2   1   3     -36.15061192        53033.044    -0.333
   6   2p3/2  3/2  -2   3     -35.62986721        30283.276     0.998
                                                     -0.007    -0.000

   6   3s1/2 -1/2  -1  10      -3.95550327       -25431.731    -1.000
   6   3s1/2  1/2  -1   3      -3.95392447        25430.885     1.000
                                                     -0.846     0.000

   6   3p3/2 -3/2  -2  14      -2.03649331        -3608.750    -1.000
   6   3p3/2 -1/2  -2   4      -2.03596622        -1229.419    -0.310
   6   3p1/2 -1/2   1   5      -2.09708328        -6311.741     0.310
   6   3p3/2  1/2  -2   4      -2.03544809         1178.234     0.355
   6   3p1/2  1/2   1   4      -2.09760262         6363.110    -0.355
   6   3p3/2  3/2  -2   3      -2.03493847         3608.561     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      2.444
                                      (S)             2.457
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000438

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.28162861     -2312200.961    -0.990
   7   1s1/2  1/2  -1   2    -430.28174469      2312198.469     0.990
                                                     -2.493     0.000

   7   2s1/2 -1/2  -1   7     -48.09016551      -209219.767    -0.998
   7   2s1/2  1/2  -1   3     -48.10408754       209142.801     0.998
                                                    -76.967     0.000

   7   2p3/2 -3/2  -2   9     -40.15001758       -35208.710    -0.998
   7   2p3/2 -1/2  -2   4     -40.15361977       -11568.740    -0.348
   7   2p1/2 -1/2   1   5     -40.79120974       -62069.109     0.347
   7   2p3/2  1/2  -2   3     -40.15726214        11907.995     0.317
   7   2p1/2  1/2   1   3     -40.78764721        61743.054    -0.316
   7   2p3/2  3/2  -2   3     -40.16094610        35195.707     0.998
                                                      0.197     0.000

   7   3s1/2 -1/2  -1  11      -4.48451195       -29989.096    -1.000
   7   3s1/2  1/2  -1   3      -4.51751846        30019.976     1.000
                                                     30.880    -0.000

   7   3p3/2 -3/2  -2  14      -2.37687979        -4293.602    -1.000
   7   3p3/2 -1/2  -2   4      -2.38504517        -1181.984    -0.623
   7   3p1/2 -1/2   1   5      -2.47786179        -7838.525     0.623
   7   3p3/2  1/2  -2   4      -2.39500514         2245.025    -0.090
   7   3p1/2  1/2   1   4      -2.46785702         6768.506     0.090
   7   3p3/2  3/2  -2   3      -2.40904610         4300.598     1.000
                                                      0.019    -0.000

  ---------------------------------------------------------
                                                    -48.364
                                      (S)           -48.579
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002927


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0364942453
                  INT       -0.0364942453     RAT   1.0000000000
 IT   1  spin     DNS       -0.0010705964
                  INT       -0.0010705964     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000322056
                  INT        0.0000322056     RAT   1.0000000000
 IT   2  charge   DNS       -0.0048664772
                  INT       -0.0048664772     RAT   1.0000000000
 IT   2  spin     DNS       -0.0057190968
                  INT       -0.0057190968     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002496088
                  INT       -0.0002496088     RAT   1.0000000000
 IT   3  charge   DNS        0.0083966776
                  INT        0.0083966776     RAT   1.0000000000
 IT   3  spin     DNS       -0.0090660488
                  INT       -0.0090660488     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001229307
                  INT        0.0001229307     RAT   1.0000000000
 IT   4  charge   DNS        0.0083469387
                  INT        0.0083469387     RAT   1.0000000000
 IT   4  spin     DNS       -0.0114273901
                  INT       -0.0114273901     RAT   1.0000000000
 IT   4  orbital  DNS        0.0003032832
                  INT        0.0003032832     RAT   1.0000000000
 IT   5  charge   DNS       -0.0647420986
                  INT       -0.0647420986     RAT   1.0000000000
 IT   5  spin     DNS       -0.0054330128
                  INT       -0.0054330128     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001569517
                  INT       -0.0001569517     RAT   1.0000000000
 IT   6  charge   DNS       -0.0696293074
                  INT       -0.0696293074     RAT   1.0000000000
 IT   6  spin     DNS       -0.0068490989
                  INT       -0.0068490989     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003590168
                  INT       -0.0003590168     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597752717
                  INT       -0.0597752717     RAT   1.0000000000
 IT   7  spin     DNS        0.0051920340
                  INT        0.0051920340     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0020173588
                  INT       -0.0020173588     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0607320516
 <SCF>:     TOTDOSEF    25.4536495359  TOTDOSEFX   25.4536495359

 <CHRDNS>:  TOTNOS       9.0607320516  DQ           0.0407320516
 <CHRDNS>:  TOTDOS      25.4536495359  TOTDOSX     25.4536495359


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.04073205 els.
 E_F CORRECTION     -0.00160024
 NEW FERMI ENERGY    0.70471519


  33 E= 0.7047 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0815   1.0405    0.0059  -0.0019  -0.00000  0.00000    -5.02 s      0.09
  p    1.2190   1.5071    0.0477  -0.0079   0.00113 -0.00002     0.03 ns     0.00
  d    1.3454   0.3114    0.1242   0.0016  -0.00333 -0.00002    -0.02 cor    0.09
  f    0.3705   0.0598    0.0247   0.0007  -0.00068  0.00004   -0.01
 sum   3.0164   2.9188    0.2026  -0.0075  -0.00287 -0.00000    -5.02 v+c   -4.92
 E_band         1.28276485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7047 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1004   0.5654    0.0035  -0.0022  -0.00000  0.00000   -10.99 s      1.37
  p    1.8402   0.6590   -0.1129  -0.0029   0.00068 -0.00011    -0.11 ns    -0.01
  d   15.3748   2.5987   -1.7407  -0.0269   0.14173 -0.00133    -0.19 cor    1.35
  f    0.3639   0.0673    0.0236   0.0006  -0.00030  0.00005   -0.01
 sum  17.6792   3.8905   -1.8265  -0.0315   0.14210 -0.00138   -11.30 v+c   -9.94
 E_band         2.24584612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7047 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0971   0.6108    0.0038  -0.0024  -0.00000  0.00000   -11.86 s      2.68
  p    1.6955   0.7289   -0.0766  -0.0040   0.00084 -0.00009    -0.06 ns    -0.01
  d   13.0970   3.5869   -0.6831  -0.0569   0.08525  0.00029     0.28 cor    2.66
  f    0.3544   0.0641    0.0231   0.0006  -0.00032  0.00005   -0.01
 sum  15.2439   4.9906   -0.7328  -0.0628   0.08576  0.00025   -11.65 v+c   -8.99
 E_band         2.89715274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7047 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0965   0.6467    0.0035   0.0020  -0.00000 -0.00000    14.26 s    -39.40
  p    1.6422   0.7757   -0.0701   0.0025   0.00107 -0.00014    -0.18 ns     0.19
  d   11.4951   4.5864   -0.9287   0.2093   0.10718 -0.00183    -1.52 cor  -39.22
  f    0.3435   0.0613    0.0238   0.0007  -0.00026  0.00005   -0.01
 sum  13.5774   6.0701   -0.9715   0.2145   0.10799 -0.00191    12.55 v+c  -26.67
 E_band         3.52057911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7047 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1875   0.5510    0.0176  -0.0017  -0.00000  0.00000    -8.15 s      1.55
  p    1.3343   0.7445   -0.0378  -0.0029  -0.00097 -0.00003    -0.01 ns    -0.01
  d   10.1125   2.6046    0.2878  -0.0333  -0.01533 -0.00076    -0.07 cor    1.54
  f    0.2831   0.0698   -0.0055   0.0005  -0.00130 -0.00001   -0.01
 sum  11.9174   3.9699    0.2621  -0.0374  -0.01760 -0.00080    -8.23 v+c   -6.69
 E_band         2.17299701 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7047 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1936   0.5908    0.0189  -0.0019  -0.00000  0.00000    -9.13 s      2.46
  p    1.2907   0.8004   -0.0240  -0.0035  -0.00094 -0.00002     0.01 ns    -0.01
  d   16.0183   3.5955    0.9355  -0.0542  -0.03022 -0.00070    -0.04 cor    2.44
  f    0.2713   0.0667   -0.0056   0.0005  -0.00126 -0.00001   -0.01
 sum  17.7738   5.0534    0.9248  -0.0591  -0.03243 -0.00074    -9.17 v+c   -6.72
 E_band         2.81220206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7047 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2012   0.6188    0.0201   0.0034  -0.00000 -0.00000    20.52 s    -48.58
  p    1.2907   0.8314   -0.0238   0.0043  -0.00085 -0.00008    -0.14 ns     0.22
  d   23.5007   4.5868    3.7074   0.4150   0.15381 -0.00891    -5.27 cor  -48.36
  f    0.2602   0.0638   -0.0048   0.0007  -0.00122 -0.00001   -0.03
 sum  25.2528   6.1008    3.6989   0.4234   0.15174 -0.00900    15.07 v+c  -33.29
 E_band         3.44776011 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4536   9.0200             0.1052           -0.00318
 E_band         4.90944608 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.918821094928024     
 <SCF>:   QEL    21.890455409167192     
 <SCF>:   QEL    22.990597147899436     
 <SCF>:   QEL    24.070085989677771     
 <SCF>:   QEL    21.969876459822174     
 <SCF>:   QEL    23.053400088425377     
 <SCF>:   QEL    24.100760326169322     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.91882  -0.08118   0.00000    1  -0.02504   0.01754
       2   721  22  21.89046  -0.10954   0.00000    1  -0.02504   0.01754
       3   721  23  22.99060  -0.00940  -0.00000    1  -0.02504   0.01754
       4   721  24  24.07009   0.07009   0.00000    1  -0.02504   0.01754
       5   721  22  21.96988  -0.03012  -0.00000    2   0.02504  -0.01754
       6   721  23  23.05340   0.05340   0.00000    2   0.02504  -0.01754
       7   721  24  24.10076   0.10076  -0.00000    2   0.02504  -0.01754

     total energy       -3094.24187883

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752022
 *******************************************************************************

     rms-error for type  1:  V =  3.8499D-01     B =  2.0276D-03
     rms-error for type  2:  V =  1.4369D-01     B =  4.3411D-03
     rms-error for type  3:  V =  2.6564D-01     B =  7.2345D-03
     rms-error for type  4:  V =  3.2727D-01     B =  3.4813D-02
     rms-error for type  5:  V =  1.5179D-01     B =  5.7837D-03
     rms-error for type  6:  V =  7.0209D-02     B =  7.0372D-03
     rms-error for type  7:  V =  3.1835D-01     B =  1.8754D-02
     iter.  11     average:  V =  3.8499D-01     B =  3.4813D-02

     execution time for last iteration        13.922 sec


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


 *******************************************************************************
  11 ERR 0.385E+00 0.348E-01 EF  0.70472 -0.00160 D  25.454 M   0.1052  -0.0032
     ETOT      -3094.24187883    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.623

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.361051     2     2    core     -
          Al     1  13   2  s  1/2      -6.715278     2     4    core     -
          Al     1  13   2  p  1/2      -3.959636
          Al     1  13   2  p  3/2      -3.927310     6    10    core     -

          Ti     2  22   1  s  1/2    -355.621271     2     2    core     -
          Ti     2  22   2  s  1/2     -38.118180     2     4    core     -
          Ti     2  22   2  p  1/2     -31.675690
          Ti     2  22   2  p  3/2     -31.252586     6    10    core     -
          Ti     2  22   3  s  1/2      -3.353437     2    12    core     -
          Ti     2  22   3  p  1/2      -1.670731
          Ti     2  22   3  p  3/2      -1.622730     6    18    core     -

          V      3  23   1  s  1/2    -392.042291     2     2    core     -
          V      3  23   2  s  1/2     -42.981798     2     4    core     -
          V      3  23   2  p  1/2     -36.108184
          V      3  23   2  p  3/2     -35.587753     6    10    core     -
          V      3  23   3  s  1/2      -3.921516     2    12    core     -
          V      3  23   3  p  1/2      -2.066149
          V      3  23   3  p  3/2      -2.004776     6    18    core     -

          Cr     4  24   1  s  1/2    -430.257826     2     2    core     -
          Cr     4  24   2  s  1/2     -48.074132     2     4    core     -
          Cr     4  24   2  p  1/2     -40.766290
          Cr     4  24   2  p  3/2     -40.132395     6    10    core     -
          Cr     4  24   3  s  1/2      -4.482935     2    12    core     -
          Cr     4  24   3  p  1/2      -2.452965
          Cr     4  24   3  p  3/2      -2.376163     6    18    core     -

          Ti     5  22   1  s  1/2    -355.668063     2     2    core     -
          Ti     5  22   2  s  1/2     -38.168399     2     4    core     -
          Ti     5  22   2  p  1/2     -31.725597
          Ti     5  22   2  p  3/2     -31.302508     6    10    core     -
          Ti     5  22   3  s  1/2      -3.391122     2    12    core     -
          Ti     5  22   3  p  1/2      -1.705613
          Ti     5  22   3  p  3/2      -1.657325     6    18    core     -

          V      6  23   1  s  1/2    -392.080339     2     2    core     -
          V      6  23   2  s  1/2     -43.022418     2     4    core     -
          V      6  23   2  p  1/2     -36.148539
          V      6  23   2  p  3/2     -35.628123     6    10    core     -
          V      6  23   3  s  1/2      -3.953905     2    12    core     -
          V      6  23   3  p  1/2      -2.096564
          V      6  23   3  p  3/2      -2.034954     6    18    core     -

          Cr     7  24   1  s  1/2    -430.277227     2     2    core     -
          Cr     7  24   2  s  1/2     -48.094405     2     4    core     -
          Cr     7  24   2  p  1/2     -40.786424
          Cr     7  24   2  p  3/2     -40.152537     6    10    core     -
          Cr     7  24   3  s  1/2      -4.500587     2    12    core     -
          Cr     7  24   3  p  1/2      -2.469538
          Cr     7  24   3  p  3/2      -2.392595     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36108308      -345271.375    -0.997
   1   1s1/2  1/2  -1   2    -109.36101969       345271.486     0.997
                                                      0.111    -0.000

   1   2s1/2 -1/2  -1  12      -6.71531628       -23336.450    -1.000
   1   2s1/2  1/2  -1   3      -6.71524027        23336.436     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.92735634        -3543.991    -1.000
   1   2p3/2 -1/2  -2   4      -3.92732566        -1184.151    -0.331
   1   2p1/2 -1/2   1   5      -3.95962098        -6002.648     0.330
   1   2p3/2  1/2  -2   3      -3.92729504         1178.535     0.336
   1   2p1/2  1/2   1   3      -3.95965159         6008.254    -0.336
   1   2p3/2  3/2  -2   3      -3.92726448         3544.001     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    -355.62128562     -1761370.518    -0.992
   2   1s1/2  1/2  -1   2    -355.62125542      1761370.589     0.992
                                                      0.071    -0.000

   2   2s1/2 -1/2  -1   8     -38.11832829      -154151.137    -0.999
   2   2s1/2  1/2  -1   3     -38.11803114       154152.605     0.999
                                                      1.468    -0.000

   2   2p3/2 -3/2  -2  10     -31.25270830       -25851.905    -0.998
   2   2p3/2 -1/2  -2   3     -31.25262651        -8621.533    -0.332
   2   2p1/2 -1/2   1   5     -31.67564949       -45073.719     0.331
   2   2p3/2  1/2  -2   3     -31.25254476         8613.160     0.333
   2   2p1/2  1/2   1   3     -31.67572989        45081.841    -0.332
   2   2p3/2  3/2  -2   3     -31.25246303        25852.153     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.35387393       -21200.618    -1.000
   2   3s1/2  1/2  -1   3      -3.35300031        21200.484     1.000
                                                     -0.134     0.000

   2   3p3/2 -3/2  -2  14      -1.62316608        -2961.034    -1.000
   2   3p3/2 -1/2  -2   4      -1.62287200        -1002.501    -0.317
   2   3p1/2 -1/2   1   5      -1.67058957        -5162.599     0.317
   2   3p3/2  1/2  -2   3      -1.62258150          972.310     0.349
   2   3p1/2  1/2   1   3      -1.67088029         5192.806    -0.349
   2   3p3/2  3/2  -2   3      -1.62229445         2961.009     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.393
                                      (S)             1.405
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000848

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04230827     -2023750.967    -0.991
   3   1s1/2  1/2  -1   2    -392.04227313      2023751.117     0.991
                                                      0.150    -0.000

   3   2s1/2 -1/2  -1   7     -42.98213478      -180185.747    -0.998
   3   2s1/2  1/2  -1   3     -42.98146157       180189.278     0.998
                                                      3.531    -0.000

   3   2p3/2 -3/2  -2   9     -35.58802415       -30282.951    -0.998
   3   2p3/2 -1/2  -2   3     -35.58784359       -10103.231    -0.332
   3   2p1/2 -1/2   1   5     -36.10809573       -53017.434     0.331
   3   2p3/2  1/2  -2   3     -35.58766314        10085.629     0.334
   3   2p1/2  1/2   1   3     -36.10827271        53034.433    -0.333
   3   2p3/2  3/2  -2   3     -35.58748282        30283.546     0.998
                                                     -0.007    -0.000

   3   3s1/2 -1/2  -1  10      -3.92240552       -25378.974    -1.000
   3   3s1/2  1/2  -1   3      -3.92062688        25378.083     1.000
                                                     -0.891     0.000

   3   3p3/2 -3/2  -2  14      -2.00565293        -3596.251    -1.000
   3   3p3/2 -1/2  -2   4      -2.00505699        -1228.811    -0.307
   3   3p1/2 -1/2   1   5      -2.06586737        -6286.862     0.307
   3   3p3/2  1/2  -2   4      -2.00447253         1171.031     0.358
   3   3p1/2  1/2   1   4      -2.06645311         6344.829    -0.358
   3   3p3/2  3/2  -2   3      -2.00389890         3596.055     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.774
                                      (S)             2.790
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000654

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25778813     -2312198.598    -0.990
   4   1s1/2  1/2  -1   2    -430.25786357      2312196.647     0.990
                                                     -1.951     0.000

   4   2s1/2 -1/2  -1   7     -48.06856278      -209209.504    -0.998
   4   2s1/2  1/2  -1   3     -48.07970186       209147.767     0.998
                                                    -61.737     0.000

   4   2p3/2 -3/2  -2   9     -40.12802637       -35206.918    -0.998
   4   2p3/2 -1/2  -2   4     -40.13091277       -11601.041    -0.345
   4   2p1/2 -1/2   1   5     -40.76774102       -62037.075     0.344
   4   2p3/2  1/2  -2   3     -40.13382495        11872.256     0.320
   4   2p1/2  1/2   1   3     -40.76489291        61776.447    -0.319
   4   2p3/2  3/2  -2   3     -40.13676362        35196.489     0.998
                                                      0.158     0.000

   4   3s1/2 -1/2  -1  11      -4.46971791       -29961.253    -1.000
   4   3s1/2  1/2  -1   3      -4.49615327        29986.272     1.000
                                                     25.020    -0.000

   4   3p3/2 -3/2  -2  13      -2.36329138        -4286.636    -1.000
   4   3p3/2 -1/2  -2   4      -2.37017570        -1196.705    -0.579
   4   3p1/2 -1/2   1   5      -2.45897235        -7807.635     0.578
   4   3p3/2  1/2  -2   4      -2.37835196         2036.422    -0.003
   4   3p1/2  1/2   1   4      -2.45075963         6962.259     0.003
   4   3p3/2  3/2  -2   3      -2.38903659         4292.320     1.000
                                                      0.025    -0.000

  ---------------------------------------------------------
                                                    -38.486
                                      (S)           -38.668
  *********************************************************


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

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66807434     -1761365.933    -0.992
   5   1s1/2  1/2  -1   2    -355.66805119      1761366.004     0.992
                                                      0.071    -0.000

   5   2s1/2 -1/2  -1   8     -38.16856420      -154150.655    -0.999
   5   2s1/2  1/2  -1   3     -38.16823283       154152.344     0.999
                                                      1.689    -0.000

   5   2p3/2 -3/2  -2  10     -31.30264269       -25851.221    -0.998
   5   2p3/2 -1/2  -2   3     -31.30255262        -8621.735    -0.332
   5   2p1/2 -1/2   1   5     -31.72555330       -45072.101     0.331
   5   2p3/2  1/2  -2   3     -31.30246259         8612.516     0.333
   5   2p1/2  1/2   1   3     -31.72564176        45081.031    -0.332
   5   2p3/2  3/2  -2   3     -31.30237260        25851.507     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.39161017       -21264.477    -1.000
   5   3s1/2  1/2  -1   3      -3.39063372        21264.333     1.000
                                                     -0.144     0.000

   5   3p3/2 -3/2  -2  15      -1.65781170        -2975.697    -1.000
   5   3p3/2 -1/2  -2   4      -1.65748299        -1009.219    -0.315
   5   3p1/2 -1/2   1   5      -1.70545496        -5185.776     0.315
   5   3p3/2  1/2  -2   3      -1.65715872          975.554     0.351
   5   3p1/2  1/2   1   3      -1.70577949         5219.465    -0.351
   5   3p3/2  3/2  -2   3      -1.65683872         2975.664     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.605
                                      (S)             1.616
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000726

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.08035290     -2023747.769    -0.991
   6   1s1/2  1/2  -1   2    -392.08032535      2023747.901     0.991
                                                      0.132    -0.000

   6   2s1/2 -1/2  -1   7     -43.02273408      -180184.437    -0.998
   6   2s1/2  1/2  -1   3     -43.02210124       180187.780     0.998
                                                      3.343    -0.000

   6   2p3/2 -3/2  -2   9     -35.62837631       -30282.276    -0.998
   6   2p3/2 -1/2  -2   3     -35.62820721       -10102.440    -0.332
   6   2p1/2 -1/2   1   5     -36.14845615       -53016.737     0.331
   6   2p3/2  1/2  -2   3     -35.62803823        10085.956     0.334
   6   2p1/2  1/2   1   3     -36.14862185        53032.649    -0.333
   6   2p3/2  3/2  -2   3     -35.62786935        30282.840     0.998
                                                     -0.007    -0.000

   6   3s1/2 -1/2  -1  10      -3.95473412       -25429.563    -1.000
   6   3s1/2  1/2  -1   3      -3.95307577        25428.665     1.000
                                                     -0.898     0.000

   6   3p3/2 -3/2  -2  14      -2.03577049        -3608.302    -1.000
   6   3p3/2 -1/2  -2   4      -2.03521650        -1230.650    -0.309
   6   3p1/2 -1/2   1   5      -2.09630134        -6309.567     0.309
   6   3p3/2  1/2  -2   4      -2.03467240         1176.895     0.356
   6   3p1/2  1/2   1   4      -2.09684673         6363.516    -0.356
   6   3p3/2  3/2  -2   3      -2.03413767         3608.102     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.564
                                      (S)             2.577
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000459

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.27717105     -2312198.740    -0.990
   7   1s1/2  1/2  -1   2    -430.27728342      2312196.267     0.990
                                                     -2.473     0.000

   7   2s1/2 -1/2  -1   7     -48.08747165      -209215.183    -0.998
   7   2s1/2  1/2  -1   3     -48.10133877       209138.494     0.998
                                                    -76.689     0.000

   7   2p3/2 -3/2  -2   9     -40.14709563       -35207.741    -0.998
   7   2p3/2 -1/2  -2   4     -40.15068334       -11569.079    -0.348
   7   2p1/2 -1/2   1   5     -40.78823919       -62066.834     0.347
   7   2p3/2  1/2  -2   3     -40.15431092        11906.956     0.317
   7   2p1/2  1/2   1   3     -40.78469118        61742.110    -0.316
   7   2p3/2  3/2  -2   3     -40.15797975        35194.785     0.998
                                                      0.196     0.000

   7   3s1/2 -1/2  -1  11      -4.48415845       -29984.826    -1.000
   7   3s1/2  1/2  -1   3      -4.51701670        30015.704     1.000
                                                     30.878    -0.000

   7   3p3/2 -3/2  -2  14      -2.37658701        -4292.770    -1.000
   7   3p3/2 -1/2  -2   4      -2.38472398        -1182.005    -0.622
   7   3p1/2 -1/2   1   5      -2.47743358        -7836.764     0.622
   7   3p3/2  1/2  -2   4      -2.39464406         2239.848    -0.088
   7   3p1/2  1/2   1   4      -2.46746874         6771.942     0.088
   7   3p3/2  3/2  -2   3      -2.40860486         4299.766     1.000
                                                      0.018    -0.000

  ---------------------------------------------------------
                                                    -48.070
                                      (S)           -48.284
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002911


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0357836473
                  INT       -0.0357836473     RAT   1.0000000000
 IT   1  spin     DNS       -0.0012527599
                  INT       -0.0012527599     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000265305
                  INT        0.0000265305     RAT   1.0000000000
 IT   2  charge   DNS       -0.0052556866
                  INT       -0.0052556866     RAT   1.0000000000
 IT   2  spin     DNS       -0.0041010042
                  INT       -0.0041010042     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003797398
                  INT       -0.0003797398     RAT   1.0000000000
 IT   3  charge   DNS        0.0109920472
                  INT        0.0109920472     RAT   1.0000000000
 IT   3  spin     DNS       -0.0085920998
                  INT       -0.0085920998     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000749277
                  INT        0.0000749277     RAT   1.0000000000
 IT   4  charge   DNS        0.0120949296
                  INT        0.0120949296     RAT   1.0000000000
 IT   4  spin     DNS       -0.0113257207
                  INT       -0.0113257207     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002912224
                  INT        0.0002912224     RAT   1.0000000000
 IT   5  charge   DNS       -0.0624451946
                  INT       -0.0624451946     RAT   1.0000000000
 IT   5  spin     DNS       -0.0058028938
                  INT       -0.0058028938     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001044633
                  INT       -0.0001044633     RAT   1.0000000000
 IT   6  charge   DNS       -0.0667878523
                  INT       -0.0667878523     RAT   1.0000000000
 IT   6  spin     DNS       -0.0077400987
                  INT       -0.0077400987     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002487586
                  INT       -0.0002487586     RAT   1.0000000000
 IT   7  charge   DNS       -0.0579273112
                  INT       -0.0579273112     RAT   1.0000000000
 IT   7  spin     DNS        0.0025798413
                  INT        0.0025798413     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0017813225
                  INT       -0.0017813225     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0166227508
 <SCF>:     TOTDOSEF    25.5417445300  TOTDOSEFX   25.5417445300

 <CHRDNS>:  TOTNOS       9.0166227508  DQ          -0.0033772492
 <CHRDNS>:  TOTDOS      25.5417445300  TOTDOSX     25.5417445300


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00337725 els.
 E_F CORRECTION      0.00013222
 NEW FERMI ENERGY    0.70484741


  33 E= 0.7048 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0825   1.0419    0.0044  -0.0018  -0.00000  0.00000    -4.96 s      0.10
  p    1.2386   1.5103    0.0277  -0.0079   0.00084 -0.00002     0.03 ns     0.00
  d    1.3082   0.3119    0.1079   0.0016  -0.00260 -0.00003    -0.02 cor    0.10
  f    0.3629   0.0598    0.0213   0.0006  -0.00028  0.00004   -0.01
 sum   2.9922   2.9239    0.1613  -0.0075  -0.00204 -0.00001    -4.95 v+c   -4.85
 E_band         1.28442846 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7048 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1037   0.5655    0.0016  -0.0022  -0.00000  0.00000   -10.89 s      1.40
  p    1.9528   0.6592   -0.1604  -0.0029   0.00051 -0.00010    -0.11 ns    -0.01
  d   16.3014   2.6103   -1.8840  -0.0264   0.13543 -0.00135    -0.19 cor    1.39
  f    0.3573   0.0673    0.0201   0.0005   0.00006  0.00005   -0.01
 sum  18.7152   3.9023   -2.0227  -0.0310   0.13600 -0.00141   -11.20 v+c   -9.81
 E_band         2.25346733 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7048 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1001   0.6106    0.0020  -0.0024  -0.00000  0.00000   -11.81 s      2.79
  p    1.7911   0.7286   -0.1184  -0.0040   0.00072 -0.00008    -0.06 ns    -0.02
  d   13.8934   3.5950   -0.9025  -0.0571   0.09051  0.00028     0.28 cor    2.77
  f    0.3476   0.0640    0.0197   0.0005   0.00002  0.00005   -0.01
 sum  16.1323   4.9982   -0.9991  -0.0629   0.09125  0.00025   -11.60 v+c   -8.82
 E_band         2.90272461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7048 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   0.6464    0.0017   0.0019  -0.00000 -0.00000    13.91 s    -38.67
  p    1.7307   0.7751   -0.1107   0.0024   0.00096 -0.00014    -0.18 ns     0.18
  d   11.9928   4.5905   -1.2191   0.2056   0.11353 -0.00179    -1.49 cor  -38.49
  f    0.3368   0.0612    0.0204   0.0007   0.00006  0.00005   -0.01
 sum  14.1597   6.0732   -1.3077   0.2106   0.11456 -0.00187    12.23 v+c  -26.26
 E_band         3.52401601 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7048 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1848   0.5508    0.0144  -0.0017  -0.00000  0.00000    -8.09 s      1.62
  p    1.3939   0.7445   -0.0668  -0.0029  -0.00079 -0.00003    -0.01 ns    -0.01
  d   10.0353   2.5999    0.1501  -0.0332  -0.01352 -0.00071    -0.06 cor    1.60
  f    0.2896   0.0699   -0.0099   0.0005  -0.00138 -0.00001   -0.01
 sum  11.9037   3.9652    0.0877  -0.0374  -0.01569 -0.00075    -8.17 v+c   -6.56
 E_band         2.17060472 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7048 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1904   0.5907    0.0156  -0.0019  -0.00000  0.00000    -9.09 s      2.58
  p    1.3431   0.8005   -0.0509  -0.0035  -0.00078 -0.00002     0.01 ns    -0.01
  d   15.6377   3.5863    0.7488  -0.0545  -0.03646 -0.00061    -0.01 cor    2.56
  f    0.2777   0.0668   -0.0098   0.0005  -0.00134 -0.00001   -0.01
 sum  17.4490   5.0443    0.7037  -0.0595  -0.03858 -0.00065    -9.10 v+c   -6.54
 E_band         2.80729877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7048 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1976   0.6189    0.0165   0.0034  -0.00000 -0.00000    20.42 s    -48.28
  p    1.3408   0.8318   -0.0509   0.0042  -0.00069 -0.00008    -0.14 ns     0.21
  d   22.7635   4.5852    3.3881   0.4118   0.09924 -0.00871    -5.17 cor  -48.07
  f    0.2666   0.0639   -0.0089   0.0007  -0.00129 -0.00001   -0.03
 sum  24.5684   6.0999    3.3448   0.4201   0.09726 -0.00879    15.09 v+c  -32.98
 E_band         3.44743888 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5417   9.0200             0.1033           -0.00308
 E_band         4.90983777 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.923879402816711     
 <SCF>:   QEL    21.902342632356341     
 <SCF>:   QEL    22.998237991753253     
 <SCF>:   QEL    24.073170002851654     
 <SCF>:   QEL    21.965164932890278     
 <SCF>:   QEL    23.044268056175731     
 <SCF>:   QEL    24.099870919496734     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92388  -0.07612  -0.00000    1  -0.01988   0.01393
       2   721  22  21.90234  -0.09766   0.00000    1  -0.01988   0.01393
       3   721  23  22.99824  -0.00176  -0.00000    1  -0.01988   0.01393
       4   721  24  24.07317   0.07317  -0.00000    1  -0.01988   0.01393
       5   721  22  21.96516  -0.03484   0.00000    2   0.01988  -0.01393
       6   721  23  23.04427   0.04427   0.00000    2   0.01988  -0.01393
       7   721  24  24.09987   0.09987   0.00000    2   0.01988  -0.01393

     total energy       -3094.24195376

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752041
 *******************************************************************************

     rms-error for type  1:  V =  3.6852D-01     B =  1.9600D-03
     rms-error for type  2:  V =  2.2092D-01     B =  4.0464D-03
     rms-error for type  3:  V =  2.9465D-01     B =  6.9568D-03
     rms-error for type  4:  V =  3.0262D-01     B =  3.4000D-02
     rms-error for type  5:  V =  1.4552D-01     B =  5.5636D-03
     rms-error for type  6:  V =  1.5711D-02     B =  6.8483D-03
     rms-error for type  7:  V =  2.7372D-01     B =  1.8443D-02
     iter.  12     average:  V =  3.6852D-01     B =  3.4000D-02

     execution time for last iteration        14.676 sec


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


 *******************************************************************************
  12 ERR 0.369E+00 0.340E-01 EF  0.70485  0.00013 D  25.542 M   0.1033  -0.0031
     ETOT      -3094.24195376    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.624

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.363884     2     2    core     -
          Al     1  13   2  s  1/2      -6.718304     2     4    core     -
          Al     1  13   2  p  1/2      -3.962618
          Al     1  13   2  p  3/2      -3.930291     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622912     2     2    core     -
          Ti     2  22   2  s  1/2     -38.120340     2     4    core     -
          Ti     2  22   2  p  1/2     -31.677798
          Ti     2  22   2  p  3/2     -31.254697     6    10    core     -
          Ti     2  22   3  s  1/2      -3.354851     2    12    core     -
          Ti     2  22   3  p  1/2      -1.672018
          Ti     2  22   3  p  3/2      -1.624004     6    18    core     -

          V      3  23   1  s  1/2    -392.043137     2     2    core     -
          V      3  23   2  s  1/2     -42.983350     2     4    core     -
          V      3  23   2  p  1/2     -36.109659
          V      3  23   2  p  3/2     -35.589233     6    10    core     -
          V      3  23   3  s  1/2      -3.922515     2    12    core     -
          V      3  23   3  p  1/2      -2.067041
          V      3  23   3  p  3/2      -2.005654     6    18    core     -

          Cr     4  24   1  s  1/2    -430.255735     2     2    core     -
          Cr     4  24   2  s  1/2     -48.073836     2     4    core     -
          Cr     4  24   2  p  1/2     -40.765766
          Cr     4  24   2  p  3/2     -40.131887     6    10    core     -
          Cr     4  24   3  s  1/2      -4.483654     2    12    core     -
          Cr     4  24   3  p  1/2      -2.453612
          Cr     4  24   3  p  3/2      -2.376805     6    18    core     -

          Ti     5  22   1  s  1/2    -355.667924     2     2    core     -
          Ti     5  22   2  s  1/2     -38.168927     2     4    core     -
          Ti     5  22   2  p  1/2     -31.726047
          Ti     5  22   2  p  3/2     -31.302962     6    10    core     -
          Ti     5  22   3  s  1/2      -3.391692     2    12    core     -
          Ti     5  22   3  p  1/2      -1.706135
          Ti     5  22   3  p  3/2      -1.657844     6    18    core     -

          V      6  23   1  s  1/2    -392.080037     2     2    core     -
          V      6  23   2  s  1/2     -43.022887     2     4    core     -
          V      6  23   2  p  1/2     -36.148913
          V      6  23   2  p  3/2     -35.628503     6    10    core     -
          V      6  23   3  s  1/2      -3.954551     2    12    core     -
          V      6  23   3  p  1/2      -2.097170
          V      6  23   3  p  3/2      -2.035556     6    18    core     -

          Cr     7  24   1  s  1/2    -430.274348     2     2    core     -
          Cr     7  24   2  s  1/2     -48.093323     2     4    core     -
          Cr     7  24   2  p  1/2     -40.785104
          Cr     7  24   2  p  3/2     -40.151235     6    10    core     -
          Cr     7  24   3  s  1/2      -4.501129     2    12    core     -
          Cr     7  24   3  p  1/2      -2.470061
          Cr     7  24   3  p  3/2      -2.393122     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36391704      -345271.481    -0.997
   1   1s1/2  1/2  -1   2    -109.36385174       345271.596     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.71834350       -23336.973    -1.000
   1   2s1/2  1/2  -1   3      -6.71826514        23336.959     1.000
                                                     -0.014    -0.000

   1   2p3/2 -3/2  -2  18      -3.93033858        -3544.097    -1.000
   1   2p3/2 -1/2  -2   4      -3.93030694        -1184.275    -0.331
   1   2p1/2 -1/2   1   5      -3.96260224        -6002.736     0.330
   1   2p3/2  1/2  -2   3      -3.93027536         1178.484     0.336
   1   2p1/2  1/2   1   3      -3.96263381         6008.517    -0.336
   1   2p3/2  3/2  -2   3      -3.93024385         3544.108     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.101
                                      (S)             0.101
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62292705     -1761369.821    -0.992
   2   1s1/2  1/2  -1   2    -355.62289620      1761369.893     0.992
                                                      0.072    -0.000

   2   2s1/2 -1/2  -1   8     -38.12049368      -154150.773    -0.999
   2   2s1/2  1/2  -1   3     -38.12018713       154152.289     0.999
                                                      1.516    -0.000

   2   2p3/2 -3/2  -2  10     -31.25482375       -25851.759    -0.998
   2   2p3/2 -1/2  -2   3     -31.25473942        -8621.616    -0.332
   2   2p1/2 -1/2   1   5     -31.67775707       -45073.341     0.331
   2   2p3/2  1/2  -2   3     -31.25465512         8612.983     0.333
   2   2p1/2  1/2   1   3     -31.67783997        45081.715    -0.332
   2   2p3/2  3/2  -2   3     -31.25457085        25852.015     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.35530155       -21204.145    -1.000
   2   3s1/2  1/2  -1   3      -3.35440067        21204.005     1.000
                                                     -0.140     0.000

   2   3p3/2 -3/2  -2  14      -1.62445305        -2961.838    -1.000
   2   3p3/2 -1/2  -2   4      -1.62414971        -1003.264    -0.316
   2   3p1/2 -1/2   1   5      -1.67187217        -5163.478     0.316
   2   3p3/2  1/2  -2   3      -1.62385017          972.133     0.350
   2   3p1/2  1/2   1   3      -1.67217193         5194.625    -0.350
   2   3p3/2  3/2  -2   3      -1.62355430         2961.812     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.436
                                      (S)             1.448
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000871

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04315536     -2023750.011    -0.991
   3   1s1/2  1/2  -1   2    -392.04311932      2023750.166     0.991
                                                      0.156    -0.000

   3   2s1/2 -1/2  -1   7     -42.98370171      -180184.907    -0.998
   3   2s1/2  1/2  -1   3     -42.98299786       180188.602     0.998
                                                      3.695    -0.000

   3   2p3/2 -3/2  -2   9     -35.58951600       -30282.697    -0.998
   3   2p3/2 -1/2  -2   3     -35.58932729       -10103.548    -0.332
   3   2p1/2 -1/2   1   5     -36.10956657       -53016.626     0.331
   3   2p3/2  1/2  -2   3     -35.58913872        10085.153     0.334
   3   2p1/2  1/2   1   3     -36.10975153        53034.390    -0.333
   3   2p3/2  3/2  -2   3     -35.58895029        30283.320     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.92344364       -25382.356    -1.000
   3   3s1/2  1/2  -1   3      -3.92158556        25381.418     1.000
                                                     -0.939     0.000

   3   3p3/2 -3/2  -2  14      -2.00657046        -3597.023    -1.000
   3   3p3/2 -1/2  -2   4      -2.00594747        -1230.462    -0.306
   3   3p1/2 -1/2   1   5      -2.06674713        -6286.773     0.306
   3   3p3/2  1/2  -2   4      -2.00533701         1170.109     0.359
   3   3p1/2  1/2   1   4      -2.06735893         6347.324    -0.359
   3   3p3/2  3/2  -2   3      -2.00473836         3596.817     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      2.895
                                      (S)             2.912
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000680

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.25570042     -2312196.022    -0.990
   4   1s1/2  1/2  -1   2    -430.25577019      2312194.120     0.990
                                                     -1.902     0.000

   4   2s1/2 -1/2  -1   7     -48.06837013      -209205.229    -0.998
   4   2s1/2  1/2  -1   3     -48.07930226       209144.601     0.998
                                                    -60.628     0.000

   4   2p3/2 -3/2  -2   9     -40.12760127       -35205.968    -0.998
   4   2p3/2 -1/2  -2   4     -40.13043395       -11603.200    -0.344
   4   2p1/2 -1/2   1   5     -40.76718885       -62033.228     0.343
   4   2p3/2  1/2  -2   3     -40.13329146        11869.322     0.321
   4   2p1/2  1/2   1   3     -40.76439426        61777.503    -0.320
   4   2p3/2  3/2  -2   3     -40.13617447        35195.725     0.998
                                                      0.155     0.000

   4   3s1/2 -1/2  -1  11      -4.47068643       -29962.238    -1.000
   4   3s1/2  1/2  -1   3      -4.49662111        29986.898     1.000
                                                     24.660    -0.000

   4   3p3/2 -3/2  -2  13      -2.36417858        -4286.961    -1.000
   4   3p3/2 -1/2  -2   4      -2.37095929        -1198.600    -0.575
   4   3p1/2 -1/2   1   5      -2.45947709        -7806.254     0.575
   4   3p3/2  1/2  -2   4      -2.37899390         2021.425     0.004
   4   3p1/2  1/2   1   4      -2.45140655         6977.852    -0.004
   4   3p3/2  3/2  -2   3      -2.38943313         4292.562     1.000
                                                      0.024    -0.000

  ---------------------------------------------------------
                                                    -37.692
                                      (S)           -37.870
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00003049

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66793575     -1761365.190    -0.992
   5   1s1/2  1/2  -1   2    -355.66791192      1761365.264     0.992
                                                      0.074    -0.000

   5   2s1/2 -1/2  -1   8     -38.16910020      -154149.611    -0.999
   5   2s1/2  1/2  -1   3     -38.16875366       154151.379     0.999
                                                      1.768    -0.000

   5   2p3/2 -3/2  -2  10     -31.30310277       -25850.952    -0.998
   5   2p3/2 -1/2  -2   3     -31.30300862        -8621.857    -0.332
   5   2p1/2 -1/2   1   5     -31.72600038       -45071.441     0.331
   5   2p3/2  1/2  -2   3     -31.30291451         8612.221     0.333
   5   2p1/2  1/2   1   3     -31.72609284        45080.775    -0.333
   5   2p3/2  3/2  -2   3     -31.30282044        25851.251     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.39220231       -21265.487    -1.000
   5   3s1/2  1/2  -1   3      -3.39118173        21265.334     1.000
                                                     -0.153     0.000

   5   3p3/2 -3/2  -2  15      -1.65835210        -2975.945    -1.000
   5   3p3/2 -1/2  -2   4      -1.65800837        -1010.106    -0.314
   5   3p1/2 -1/2   1   5      -1.70597063        -5185.390     0.314
   5   3p3/2  1/2  -2   3      -1.65766949          974.923     0.352
   5   3p1/2  1/2   1   3      -1.70630978         5220.599    -0.352
   5   3p3/2  3/2  -2   3      -1.65733528         2975.910     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.677
                                      (S)             1.689
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000757

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.08005122     -2023746.867    -0.991
   6   1s1/2  1/2  -1   2    -392.08002283      2023747.005     0.991
                                                      0.138    -0.000

   6   2s1/2 -1/2  -1   7     -43.02322003      -180183.048    -0.998
   6   2s1/2  1/2  -1   3     -43.02255447       180186.566     0.998
                                                      3.518    -0.000

   6   2p3/2 -3/2  -2   9     -35.62876992       -30281.933    -0.998
   6   2p3/2 -1/2  -2   3     -35.62859215       -10102.754    -0.332
   6   2p1/2 -1/2   1   5     -36.14882611       -53015.753     0.331
   6   2p3/2  1/2  -2   3     -35.62841449        10085.425     0.334
   6   2p1/2  1/2   1   3     -36.14900031        53032.481    -0.333
   6   2p3/2  3/2  -2   3     -35.62823695        30282.527     0.998
                                                     -0.008    -0.000

   6   3s1/2 -1/2  -1  10      -3.95542259       -25430.405    -1.000
   6   3s1/2  1/2  -1   3      -3.95367997        25429.453     1.000
                                                     -0.952     0.000

   6   3p3/2 -3/2  -2  14      -2.03641387        -3608.522    -1.000
   6   3p3/2 -1/2  -2   4      -2.03583130        -1232.190    -0.308
   6   3p1/2 -1/2   1   5      -2.09689421        -6308.451     0.308
   6   3p3/2  1/2  -2   4      -2.03525967         1175.712     0.358
   6   3p1/2  1/2   1   4      -2.09746721         6365.136    -0.357
   6   3p3/2  3/2  -2   3      -2.03469837         3608.309     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.691
                                      (S)             2.705
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000480

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.27429445     -2312196.308    -0.990
   7   1s1/2  1/2  -1   2    -430.27440249      2312193.859     0.990
                                                     -2.449     0.000

   7   2s1/2 -1/2  -1   7     -48.08642309      -209210.904    -0.998
   7   2s1/2  1/2  -1   3     -48.10022389       209134.549     0.998
                                                    -76.355     0.000

   7   2p3/2 -3/2  -2   9     -40.14582058       -35206.801    -0.998
   7   2p3/2 -1/2  -2   4     -40.14939083       -11569.566    -0.348
   7   2p1/2 -1/2   1   5     -40.78690992       -62064.483     0.346
   7   2p3/2  1/2  -2   3     -40.15300055        11905.778     0.318
   7   2p1/2  1/2   1   3     -40.78337942        61741.365    -0.316
   7   2p3/2  3/2  -2   3     -40.15665112        35193.901     0.998
                                                      0.195     0.000

   7   3s1/2 -1/2  -1  11      -4.48478643       -29983.299    -1.000
   7   3s1/2  1/2  -1   3      -4.51747166        30014.150     1.000
                                                     30.852    -0.000

   7   3p3/2 -3/2  -2  14      -2.37720006        -4292.546    -1.000
   7   3p3/2 -1/2  -2   4      -2.38530436        -1182.249    -0.621
   7   3p1/2 -1/2   1   5      -2.47790260        -7836.019     0.621
   7   3p3/2  1/2  -2   4      -2.39517829         2234.046    -0.086
   7   3p1/2  1/2   1   4      -2.46798396         6777.250     0.086
   7   3p3/2  3/2  -2   3      -2.40904564         4299.536     1.000
                                                      0.017    -0.000

  ---------------------------------------------------------
                                                    -47.741
                                      (S)           -47.953
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002889


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359996139
                  INT       -0.0359996139     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011742163
                  INT       -0.0011742163     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000277925
                  INT        0.0000277925     RAT   1.0000000000
 IT   2  charge   DNS       -0.0048313040
                  INT       -0.0048313040     RAT   1.0000000000
 IT   2  spin     DNS       -0.0046772692
                  INT       -0.0046772692     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003272459
                  INT       -0.0003272459     RAT   1.0000000000
 IT   3  charge   DNS        0.0103803580
                  INT        0.0103803580     RAT   1.0000000000
 IT   3  spin     DNS       -0.0087047446
                  INT       -0.0087047446     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000914962
                  INT        0.0000914962     RAT   1.0000000000
 IT   4  charge   DNS        0.0111750513
                  INT        0.0111750513     RAT   1.0000000000
 IT   4  spin     DNS       -0.0112346808
                  INT       -0.0112346808     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002920426
                  INT        0.0002920426     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631046004
                  INT       -0.0631046004     RAT   1.0000000000
 IT   5  spin     DNS       -0.0056032321
                  INT       -0.0056032321     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001172432
                  INT       -0.0001172432     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676153258
                  INT       -0.0676153258     RAT   1.0000000000
 IT   6  spin     DNS       -0.0073428444
                  INT       -0.0073428444     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002763194
                  INT       -0.0002763194     RAT   1.0000000000
 IT   7  charge   DNS       -0.0584626353
                  INT       -0.0584626353     RAT   1.0000000000
 IT   7  spin     DNS        0.0034461259
                  INT        0.0034461259     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0018363124
                  INT       -0.0018363124     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0292671147
 <SCF>:     TOTDOSEF    25.5231724231  TOTDOSEFX   25.5231724231

 <CHRDNS>:  TOTNOS       9.0292671147  DQ           0.0092671147
 <CHRDNS>:  TOTDOS      25.5231724231  TOTDOSX     25.5231724231


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00926711 els.
 E_F CORRECTION     -0.00036309
 NEW FERMI ENERGY    0.70448433


  33 E= 0.7045 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0429    0.0049  -0.0018  -0.00000  0.00000    -4.88 s      0.10
  p    1.2346   1.5122    0.0345  -0.0077   0.00092 -0.00002     0.03 ns     0.00
  d    1.3202   0.3121    0.1122   0.0016  -0.00279 -0.00003    -0.02 cor    0.10
  f    0.3650   0.0598    0.0222   0.0006  -0.00040  0.00004   -0.01
 sum   3.0021   2.9269    0.1737  -0.0073  -0.00226 -0.00001    -4.88 v+c   -4.78
 E_band         1.28411901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7045 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1032   0.5653    0.0022  -0.0022  -0.00000  0.00000   -10.78 s      1.45
  p    1.9242   0.6584   -0.1427  -0.0029   0.00054 -0.00010    -0.11 ns    -0.01
  d   16.0355   2.6155   -1.8207  -0.0271   0.13701 -0.00129    -0.18 cor    1.44
  f    0.3588   0.0672    0.0211   0.0005  -0.00005  0.00005   -0.01
 sum  18.4217   3.9064   -1.9401  -0.0316   0.13750 -0.00135   -11.07 v+c   -9.64
 E_band         2.25488927 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7045 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0997   0.6101    0.0026  -0.0024  -0.00000  0.00000   -11.74 s      2.91
  p    1.7691   0.7272   -0.1033  -0.0040   0.00074 -0.00008    -0.06 ns    -0.02
  d   13.6866   3.5957   -0.8150  -0.0577   0.08759  0.00031     0.29 cor    2.90
  f    0.3489   0.0640    0.0206   0.0005  -0.00008  0.00005   -0.01
 sum  15.9044   4.9970   -0.8951  -0.0635   0.08824  0.00027   -11.52 v+c   -8.62
 E_band         2.90086943 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7045 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0991   0.6458    0.0023   0.0018  -0.00000 -0.00000    13.52 s    -37.87
  p    1.7114   0.7734   -0.0961   0.0023   0.00097 -0.00013    -0.18 ns     0.18
  d   11.8688   4.5898   -1.1034   0.2015   0.10991 -0.00175    -1.46 cor  -37.69
  f    0.3381   0.0611    0.0212   0.0007  -0.00003  0.00005   -0.01
 sum  14.0173   6.0701   -1.1760   0.2063   0.11084 -0.00184    11.87 v+c  -25.82
 E_band         3.52108566 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7045 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5506    0.0153  -0.0017  -0.00000  0.00000    -8.00 s      1.69
  p    1.3793   0.7438   -0.0561  -0.0029  -0.00084 -0.00003    -0.01 ns    -0.01
  d   10.0484   2.5989    0.1960  -0.0330  -0.01408 -0.00070    -0.06 cor    1.68
  f    0.2878   0.0698   -0.0083   0.0005  -0.00133 -0.00001   -0.01
 sum  11.9012   3.9632    0.1469  -0.0371  -0.01625 -0.00074    -8.07 v+c   -6.39
 E_band         2.16814132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7045 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1914   0.5905    0.0165  -0.0019  -0.00000  0.00000    -9.01 s      2.70
  p    1.3307   0.7998   -0.0411  -0.0035  -0.00082 -0.00002     0.01 ns    -0.01
  d   15.7378   3.5878    0.8009  -0.0544  -0.03453 -0.00060    -0.01 cor    2.69
  f    0.2759   0.0668   -0.0083   0.0005  -0.00129 -0.00001   -0.01
 sum  17.5358   5.0448    0.7680  -0.0594  -0.03665 -0.00064    -9.02 v+c   -6.33
 E_band         2.80599618 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7045 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1988   0.6186    0.0175   0.0034  -0.00000 -0.00000    20.36 s    -47.95
  p    1.3291   0.8310   -0.0411   0.0042  -0.00073 -0.00008    -0.14 ns     0.21
  d   22.9622   4.5878    3.4573   0.4111   0.11463 -0.00866    -5.15 cor  -47.74
  f    0.2648   0.0639   -0.0074   0.0006  -0.00125 -0.00001   -0.03
 sum  24.7548   6.1013    3.4263   0.4193   0.11265 -0.00875    15.04 v+c  -32.70
 E_band         3.44643633 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5232   9.0200             0.1020           -0.00304
 E_band         4.90674079 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.926902225381918     
 <SCF>:   QEL    21.906399319149230     
 <SCF>:   QEL    22.996967479566958     
 <SCF>:   QEL    24.070069211065285     
 <SCF>:   QEL    21.963156044729441     
 <SCF>:   QEL    23.044755598631564     
 <SCF>:   QEL    24.101295675226439     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.92690  -0.07310  -0.00000    1  -0.01941   0.01360
       2   721  22  21.90640  -0.09360   0.00000    1  -0.01941   0.01360
       3   721  23  22.99697  -0.00303  -0.00000    1  -0.01941   0.01360
       4   721  24  24.07007   0.07007  -0.00000    1  -0.01941   0.01360
       5   721  22  21.96316  -0.03684   0.00000    2   0.01941  -0.01360
       6   721  23  23.04476   0.04476  -0.00000    2   0.01941  -0.01360
       7   721  24  24.10130   0.10130  -0.00000    2   0.01941  -0.01360

     total energy       -3094.24210591

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751911
 *******************************************************************************

     rms-error for type  1:  V =  3.2771D-01     B =  1.7785D-03
     rms-error for type  2:  V =  2.5967D-01     B =  4.0621D-03
     rms-error for type  3:  V =  2.6913D-01     B =  6.7310D-03
     rms-error for type  4:  V =  2.5452D-01     B =  3.3057D-02
     rms-error for type  5:  V =  1.2688D-01     B =  5.2394D-03
     rms-error for type  6:  V =  2.4003D-02     B =  6.4887D-03
     rms-error for type  7:  V =  2.5039D-01     B =  1.7719D-02
     iter.  13     average:  V =  3.2771D-01     B =  3.3057D-02

     execution time for last iteration        14.672 sec


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


 *******************************************************************************
  13 ERR 0.328E+00 0.331E-01 EF  0.70448 -0.00036 D  25.523 M   0.1020  -0.0030
     ETOT      -3094.24210591    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.623

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.367797     2     2    core     -
          Al     1  13   2  s  1/2      -6.722996     2     4    core     -
          Al     1  13   2  p  1/2      -3.967201
          Al     1  13   2  p  3/2      -3.934874     6    10    core     -

          Ti     2  22   1  s  1/2    -355.619314     2     2    core     -
          Ti     2  22   2  s  1/2     -38.118314     2     4    core     -
          Ti     2  22   2  p  1/2     -31.675579
          Ti     2  22   2  p  3/2     -31.252490     6    10    core     -
          Ti     2  22   3  s  1/2      -3.353623     2    12    core     -
          Ti     2  22   3  p  1/2      -1.670756
          Ti     2  22   3  p  3/2      -1.622741     6    18    core     -

          V      3  23   1  s  1/2    -392.039304     2     2    core     -
          V      3  23   2  s  1/2     -42.981436     2     4    core     -
          V      3  23   2  p  1/2     -36.107498
          V      3  23   2  p  3/2     -35.587089     6    10    core     -
          V      3  23   3  s  1/2      -3.921926     2    12    core     -
          V      3  23   3  p  1/2      -2.066427
          V      3  23   3  p  3/2      -2.005042     6    18    core     -

          Cr     4  24   1  s  1/2    -430.247525     2     2    core     -
          Cr     4  24   2  s  1/2     -48.069182     2     4    core     -
          Cr     4  24   2  p  1/2     -40.760628
          Cr     4  24   2  p  3/2     -40.126787     6    10    core     -
          Cr     4  24   3  s  1/2      -4.483013     2    12    core     -
          Cr     4  24   3  p  1/2      -2.452992
          Cr     4  24   3  p  3/2      -2.376205     6    18    core     -

          Ti     5  22   1  s  1/2    -355.663433     2     2    core     -
          Ti     5  22   2  s  1/2     -38.166012     2     4    core     -
          Ti     5  22   2  p  1/2     -31.722927
          Ti     5  22   2  p  3/2     -31.299855     6    10    core     -
          Ti     5  22   3  s  1/2      -3.390370     2    12    core     -
          Ti     5  22   3  p  1/2      -1.704869
          Ti     5  22   3  p  3/2      -1.656587     6    18    core     -

          V      6  23   1  s  1/2    -392.074587     2     2    core     -
          V      6  23   2  s  1/2     -43.019231     2     4    core     -
          V      6  23   2  p  1/2     -36.145010
          V      6  23   2  p  3/2     -35.624618     6    10    core     -
          V      6  23   3  s  1/2      -3.953126     2    12    core     -
          V      6  23   3  p  1/2      -2.095825
          V      6  23   3  p  3/2      -2.034227     6    18    core     -

          Cr     7  24   1  s  1/2    -430.265601     2     2    core     -
          Cr     7  24   2  s  1/2     -48.087909     2     4    core     -
          Cr     7  24   2  p  1/2     -40.779222
          Cr     7  24   2  p  3/2     -40.145390     6    10    core     -
          Cr     7  24   3  s  1/2      -4.500308     2    12    core     -
          Cr     7  24   3  p  1/2      -2.469333
          Cr     7  24   3  p  3/2      -2.392426     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.36783096      -345271.446    -0.997
   1   1s1/2  1/2  -1   2    -109.36776279       345271.566     0.997
                                                      0.121    -0.000

   1   2s1/2 -1/2  -1  12      -6.72303718       -23337.280    -1.000
   1   2s1/2  1/2  -1   3      -6.72295529        23337.267     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.93492357        -3544.141    -1.000
   1   2p3/2 -1/2  -2   4      -3.93489047        -1184.425    -0.330
   1   2p1/2 -1/2   1   5      -3.96718454        -6002.669     0.330
   1   2p3/2  1/2  -2   3      -3.93485744         1178.366     0.336
   1   2p1/2  1/2   1   3      -3.96721755         6008.716    -0.336
   1   2p3/2  3/2  -2   3      -3.93482448         3544.152     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.108
                                      (S)             0.108
  *********************************************************


          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    -355.61932931     -1761368.033    -0.992
   2   1s1/2  1/2  -1   2    -355.61929779      1761368.107     0.992
                                                      0.074    -0.000

   2   2s1/2 -1/2  -1   8     -38.11847665      -154147.911    -0.999
   2   2s1/2  1/2  -1   3     -38.11815172       154149.524     0.999
                                                      1.613    -0.000

   2   2p3/2 -3/2  -2  10     -31.25262417       -25851.074    -0.998
   2   2p3/2 -1/2  -2   3     -31.25253492        -8621.642    -0.332
   2   2p1/2 -1/2   1   5     -31.67553527       -45071.923     0.331
   2   2p3/2  1/2  -2   3     -31.25244571         8612.507     0.333
   2   2p1/2  1/2   1   3     -31.67562299        45080.783    -0.332
   2   2p3/2  3/2  -2   3     -31.25235653        25851.347     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.35410002       -21204.265    -1.000
   2   3s1/2  1/2  -1   3      -3.35314613        21204.110     1.000
                                                     -0.155     0.000

   2   3p3/2 -3/2  -2  14      -1.62321660        -2961.900    -1.000
   2   3p3/2 -1/2  -2   4      -1.62289528        -1004.246    -0.315
   2   3p1/2 -1/2   1   5      -1.67060186        -5162.610     0.315
   2   3p3/2  1/2  -2   3      -1.62257823          971.294     0.351
   2   3p1/2  1/2   1   3      -1.67091916         5195.581    -0.351
   2   3p3/2  3/2  -2   3      -1.62226528         2961.871     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.520
                                      (S)             1.532
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000919

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.03932257     -2023747.760    -0.991
   3   1s1/2  1/2  -1   2    -392.03928539      2023747.926     0.991
                                                      0.166    -0.000

   3   2s1/2 -1/2  -1   7     -42.98182020      -180180.873    -0.998
   3   2s1/2  1/2  -1   3     -42.98105208       180184.916     0.998
                                                      4.043    -0.000

   3   2p3/2 -3/2  -2   9     -35.58739746       -30281.770    -0.998
   3   2p3/2 -1/2  -2   3     -35.58719177       -10104.079    -0.332
   3   2p1/2 -1/2   1   5     -36.10739702       -53014.263     0.331
   3   2p3/2  1/2  -2   3     -35.58698623        10084.030     0.334
   3   2p1/2  1/2   1   3     -36.10759859        53033.622    -0.333
   3   2p3/2  3/2  -2   3     -35.58678086        30282.452     0.998
                                                     -0.009    -0.000

   3   3s1/2 -1/2  -1  10      -3.92293740       -25381.589    -1.000
   3   3s1/2  1/2  -1   3      -3.92091393        25380.543     1.000
                                                     -1.046     0.000

   3   3p3/2 -3/2  -2  14      -2.00603920        -3596.937    -1.000
   3   3p3/2 -1/2  -2   4      -2.00535988        -1233.346    -0.304
   3   3p1/2 -1/2   1   5      -2.06610804        -6283.657     0.304
   3   3p3/2  1/2  -2   4      -2.00469545         1167.646     0.362
   3   3p1/2  1/2   1   4      -2.06677397         6349.579    -0.361
   3   3p3/2  3/2  -2   3      -2.00404497         3596.707     1.000
                                                     -0.009     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:  0.00000734

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.24749505     -2312191.303    -0.990
   4   1s1/2  1/2  -1   2    -430.24755488      2312189.498     0.990
                                                     -1.805     0.000

   4   2s1/2 -1/2  -1   7     -48.06393873      -209195.329    -0.998
   4   2s1/2  1/2  -1   3     -48.07442587       209137.109     0.998
                                                    -58.220     0.000

   4   2p3/2 -3/2  -2   9     -40.12267632       -35203.884    -0.998
   4   2p3/2 -1/2  -2   4     -40.12539375       -11607.822    -0.344
   4   2p1/2 -1/2   1   5     -40.76199111       -62024.915     0.343
   4   2p3/2  1/2  -2   3     -40.12813403        11863.022     0.321
   4   2p1/2  1/2   1   3     -40.75931127        61779.699    -0.320
   4   2p3/2  3/2  -2   3     -40.13089773        35194.049     0.998
                                                      0.149     0.000

   4   3s1/2 -1/2  -1  11      -4.47058607       -29956.845    -1.000
   4   3s1/2  1/2  -1   3      -4.49544104        29980.710     1.000
                                                     23.865    -0.000

   4   3p3/2 -3/2  -2  13      -2.36410727        -4286.014    -1.000
   4   3p3/2 -1/2  -2   4      -2.37066088        -1202.457    -0.567
   4   3p1/2 -1/2   1   5      -2.45855476        -7800.108     0.567
   4   3p3/2  1/2  -2   4      -2.37838722         1988.999     0.019
   4   3p1/2  1/2   1   4      -2.45079368         7008.168    -0.018
   4   3p3/2  3/2  -2   3      -2.38830370         4291.434     1.000
                                                      0.021    -0.000

  ---------------------------------------------------------
                                                    -35.990
                                      (S)           -36.160
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002920

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66344532     -1761363.584    -0.992
   5   1s1/2  1/2  -1   2    -355.66342067      1761363.662     0.992
                                                      0.078    -0.000

   5   2s1/2 -1/2  -1   8     -38.16619984      -154146.289    -0.999
   5   2s1/2  1/2  -1   3     -38.16582476       154148.209     0.999
                                                      1.920    -0.000

   5   2p3/2 -3/2  -2  10     -31.30000798       -25850.198    -0.998
   5   2p3/2 -1/2  -2   3     -31.29990620        -8622.001    -0.332
   5   2p1/2 -1/2   1   5     -31.72287691       -45069.781     0.331
   5   2p3/2  1/2  -2   3     -31.29980447         8611.584     0.333
   5   2p1/2  1/2   1   3     -31.72297685        45079.869    -0.333
   5   2p3/2  3/2  -2   3     -31.29970278        25850.523     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.39092186       -21262.744    -1.000
   5   3s1/2  1/2  -1   3      -3.38981839        21262.571     1.000
                                                     -0.173     0.000

   5   3p3/2 -3/2  -2  15      -1.65713650        -2975.382    -1.000
   5   3p3/2 -1/2  -2   4      -1.65676454        -1011.432    -0.313
   5   3p1/2 -1/2   1   5      -1.70469131        -5182.892     0.313
   5   3p3/2  1/2  -2   3      -1.65639826          973.401     0.353
   5   3p1/2  1/2   1   3      -1.70505790         5220.954    -0.353
   5   3p3/2  3/2  -2   3      -1.65603741         2975.342     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      1.813
                                      (S)             1.825
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000818

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.07460147     -2023744.994    -0.991
   6   1s1/2  1/2  -1   2    -392.07457197      2023745.143     0.991
                                                      0.149    -0.000

   6   2s1/2 -1/2  -1   7     -43.01959722      -180178.699    -0.998
   6   2s1/2  1/2  -1   3     -43.01886450       180182.581     0.998
                                                      3.882    -0.000

   6   2p3/2 -3/2  -2   9     -35.62491141       -30280.982    -0.998
   6   2p3/2 -1/2  -2   3     -35.62471588       -10103.315    -0.332
   6   2p1/2 -1/2   1   5     -36.14491483       -53013.322     0.331
   6   2p3/2  1/2  -2   3     -35.62452050        10084.256     0.334
   6   2p1/2  1/2   1   3     -36.14510640        53031.716    -0.333
   6   2p3/2  3/2  -2   3     -35.62432526        30281.638     0.998
                                                     -0.008    -0.000

   6   3s1/2 -1/2  -1  10      -3.95408369       -25425.865    -1.000
   6   3s1/2  1/2  -1   3      -3.95216887        25424.798     1.000
                                                     -1.067     0.000

   6   3p3/2 -3/2  -2  14      -2.03516954        -3607.595    -1.000
   6   3p3/2 -1/2  -2   4      -2.03452851        -1234.893    -0.306
   6   3p1/2 -1/2   1   5      -2.09552299        -6303.787     0.305
   6   3p3/2  1/2  -2   4      -2.03390071         1172.856     0.360
   6   3p1/2  1/2   1   4      -2.09615232         6366.057    -0.360
   6   3p3/2  3/2  -2   3      -2.03328534         3607.356     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      2.949
                                      (S)             2.964
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000526

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.26555031     -2312192.096    -0.990
   7   1s1/2  1/2  -1   2    -430.26565081      2312189.691     0.990
                                                     -2.405     0.000

   7   2s1/2 -1/2  -1   7     -48.08107767      -209201.896    -0.998
   7   2s1/2  1/2  -1   3     -48.09474073       209126.249     0.998
                                                    -75.647     0.000

   7   2p3/2 -3/2  -2   9     -40.14003094       -35204.908    -0.998
   7   2p3/2 -1/2  -2   4     -40.14356509       -11570.588    -0.347
   7   2p1/2 -1/2   1   5     -40.78100962       -62059.727     0.346
   7   2p3/2  1/2  -2   3     -40.14713793        11903.363     0.318
   7   2p1/2  1/2   1   3     -40.77751528        61739.925    -0.317
   7   2p3/2  3/2  -2   3     -40.15075076        35192.128     0.998
                                                      0.193     0.000

   7   3s1/2 -1/2  -1  11      -4.48414702       -29974.601    -1.000
   7   3s1/2  1/2  -1   3      -4.51646901        30005.398     1.000
                                                     30.797    -0.000

   7   3p3/2 -3/2  -2  14      -2.37668491        -4290.857    -1.000
   7   3p3/2 -1/2  -2   4      -2.38471962        -1182.434    -0.619
   7   3p1/2 -1/2   1   5      -2.47706345        -7832.281     0.619
   7   3p3/2  1/2  -2   4      -2.39449577         2221.552    -0.081
   7   3p1/2  1/2   1   4      -2.46724269         6786.203     0.081
   7   3p3/2  3/2  -2   3      -2.40816821         4297.834     1.000
                                                      0.016    -0.000

  ---------------------------------------------------------
                                                    -47.046
                                      (S)           -47.255
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002852


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0357339959
                  INT       -0.0357339959     RAT   1.0000000000
 IT   1  spin     DNS       -0.0011901421
                  INT       -0.0011901421     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000247050
                  INT        0.0000247050     RAT   1.0000000000
 IT   2  charge   DNS       -0.0059903293
                  INT       -0.0059903293     RAT   1.0000000000
 IT   2  spin     DNS       -0.0037012231
                  INT       -0.0037012231     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0003924488
                  INT       -0.0003924488     RAT   1.0000000000
 IT   3  charge   DNS        0.0113659133
                  INT        0.0113659133     RAT   1.0000000000
 IT   3  spin     DNS       -0.0082710403
                  INT       -0.0082710403     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000653414
                  INT        0.0000653414     RAT   1.0000000000
 IT   4  charge   DNS        0.0128602975
                  INT        0.0128602975     RAT   1.0000000000
 IT   4  spin     DNS       -0.0108248385
                  INT       -0.0108248385     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002753564
                  INT        0.0002753564     RAT   1.0000000000
 IT   5  charge   DNS       -0.0620720788
                  INT       -0.0620720788     RAT   1.0000000000
 IT   5  spin     DNS       -0.0055109118
                  INT       -0.0055109118     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000943431
                  INT       -0.0000943431     RAT   1.0000000000
 IT   6  charge   DNS       -0.0662439159
                  INT       -0.0662439159     RAT   1.0000000000
 IT   6  spin     DNS       -0.0073795613
                  INT       -0.0073795613     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002222548
                  INT       -0.0002222548     RAT   1.0000000000
 IT   7  charge   DNS       -0.0571915977
                  INT       -0.0571915977     RAT   1.0000000000
 IT   7  spin     DNS        0.0027266482
                  INT        0.0027266482     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016893090
                  INT       -0.0016893090     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0066906148
 <SCF>:     TOTDOSEF    25.6239325330  TOTDOSEFX   25.6239325330

 <CHRDNS>:  TOTNOS       9.0066906148  DQ          -0.0133093852
 <CHRDNS>:  TOTDOS      25.6239325330  TOTDOSX     25.6239325330


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.01330939 els.
 E_F CORRECTION      0.00051941
 NEW FERMI ENERGY    0.70500374


  33 E= 0.7050 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0452    0.0042  -0.0017  -0.00000  0.00000    -4.72 s      0.11
  p    1.2446   1.5180    0.0265  -0.0075   0.00084 -0.00002     0.03 ns     0.00
  d    1.3087   0.3132    0.1021   0.0015  -0.00257 -0.00003    -0.02 cor    0.11
  f    0.3624   0.0599    0.0199   0.0006  -0.00029  0.00004   -0.01
 sum   2.9989   2.9362    0.1527  -0.0071  -0.00202 -0.00001    -4.72 v+c   -4.61
 E_band         1.28751223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7050 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1053   0.5646    0.0015  -0.0021  -0.00000  0.00000   -10.53 s      1.53
  p    1.9805   0.6574   -0.1566  -0.0029   0.00050 -0.00010    -0.10 ns    -0.01
  d   16.5918   2.6017   -1.8365  -0.0268   0.12918 -0.00129    -0.18 cor    1.52
  f    0.3559   0.0672    0.0188   0.0005   0.00004  0.00005   -0.01
 sum  19.0336   3.8908   -1.9728  -0.0313   0.12972 -0.00134   -10.82 v+c   -9.30
 E_band         2.24767535 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7050 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6097    0.0019  -0.0023  -0.00000  0.00000   -11.60 s      3.16
  p    1.8167   0.7266   -0.1158  -0.0040   0.00071 -0.00008    -0.05 ns    -0.02
  d   14.1511   3.5927   -0.8756  -0.0584   0.08722  0.00034     0.30 cor    3.14
  f    0.3461   0.0640    0.0184   0.0005  -0.00000  0.00004   -0.01
 sum  16.4156   4.9930   -0.9711  -0.0643   0.08793  0.00030   -11.36 v+c   -8.21
 E_band         2.90122873 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7050 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1009   0.6455    0.0016   0.0017  -0.00000 -0.00000    12.72 s    -36.16
  p    1.7552   0.7730   -0.1083   0.0021   0.00095 -0.00013    -0.17 ns     0.17
  d   12.1336   4.5906   -1.1827   0.1919   0.10951 -0.00167    -1.39 cor  -35.99
  f    0.3354   0.0611    0.0190   0.0007   0.00004  0.00005   -0.01
 sum  14.3252   6.0701   -1.2704   0.1964   0.11050 -0.00175    11.15 v+c  -24.84
 E_band         3.52443731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7050 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1854   0.5504    0.0136  -0.0016  -0.00000  0.00000    -7.80 s      1.83
  p    1.4103   0.7440   -0.0650  -0.0029  -0.00072 -0.00003    -0.01 ns    -0.01
  d   10.0313   2.5932    0.1338  -0.0324  -0.01244 -0.00066    -0.05 cor    1.81
  f    0.2916   0.0699   -0.0098   0.0004  -0.00133 -0.00001   -0.01
 sum  11.9186   3.9575    0.0726  -0.0365  -0.01449 -0.00070    -7.87 v+c   -6.05
 E_band         2.16604911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7050 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1908   0.5904    0.0147  -0.0018  -0.00000  0.00000    -8.86 s      2.96
  p    1.3583   0.8002   -0.0496  -0.0035  -0.00072 -0.00002     0.01 ns    -0.01
  d   15.5803   3.5783    0.6894  -0.0543  -0.03440 -0.00052     0.02 cor    2.95
  f    0.2797   0.0669   -0.0097   0.0004  -0.00129 -0.00001   -0.01
 sum  17.4091   5.0358    0.6448  -0.0592  -0.03641 -0.00055    -8.84 v+c   -5.89
 E_band         2.80229458 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7050 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1980   0.6190    0.0156   0.0034  -0.00000 -0.00000    20.22 s    -47.25
  p    1.3552   0.8321   -0.0497   0.0041  -0.00062 -0.00008    -0.13 ns     0.21
  d   22.6354   4.5940    3.2184   0.4072   0.09683 -0.00840    -5.02 cor  -47.05
  f    0.2686   0.0640   -0.0088   0.0006  -0.00124 -0.00001   -0.02
 sum  24.4572   6.1090    3.1755   0.4153   0.09496 -0.00849    15.04 v+c  -32.01
 E_band         3.45252515 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.6239   9.0200             0.0985           -0.00290
 E_band         4.90861005 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.936218858078803     
 <SCF>:   QEL    21.890845841809845     
 <SCF>:   QEL    22.992951494653827     
 <SCF>:   QEL    24.070139770902884     
 <SCF>:   QEL    21.957510405834487     
 <SCF>:   QEL    23.035779920569738     
 <SCF>:   QEL    24.109045010555221     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.93622  -0.06378   0.00000    1  -0.01584   0.01110
       2   721  22  21.89085  -0.10915   0.00000    1  -0.01584   0.01110
       3   721  23  22.99295  -0.00705  -0.00000    1  -0.01584   0.01110
       4   721  24  24.07014   0.07014  -0.00000    1  -0.01584   0.01110
       5   721  22  21.95751  -0.04249  -0.00000    2   0.01584  -0.01110
       6   721  23  23.03578   0.03578   0.00000    2   0.01584  -0.01110
       7   721  24  24.10905   0.10905   0.00000    2   0.01584  -0.01110

     total energy       -3094.24233652

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.752040
 *******************************************************************************

     rms-error for type  1:  V =  2.4106D-01     B =  1.4877D-03
     rms-error for type  2:  V =  4.4017D-02     B =  3.6989D-03
     rms-error for type  3:  V =  1.7484D-01     B =  6.2679D-03
     rms-error for type  4:  V =  2.0881D-01     B =  3.1287D-02
     rms-error for type  5:  V =  9.0058D-02     B =  4.6448D-03
     rms-error for type  6:  V =  5.6584D-02     B =  5.8470D-03
     rms-error for type  7:  V =  1.1654D-01     B =  1.6609D-02
     iter.  14     average:  V =  2.4106D-01     B =  3.1287D-02

     execution time for last iteration        14.656 sec


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


 *******************************************************************************
  14 ERR 0.241E+00 0.313E-01 EF  0.70500  0.00052 D  25.624 M   0.0985  -0.0029
     ETOT      -3094.24233652    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of 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    -109.382460     2     2    core     -
          Al     1  13   2  s  1/2      -6.739211     2     4    core     -
          Al     1  13   2  p  1/2      -3.983130
          Al     1  13   2  p  3/2      -3.950799     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625646     2     2    core     -
          Ti     2  22   2  s  1/2     -38.127948     2     4    core     -
          Ti     2  22   2  p  1/2     -31.684865
          Ti     2  22   2  p  3/2     -31.261796     6    10    core     -
          Ti     2  22   3  s  1/2      -3.359984     2    12    core     -
          Ti     2  22   3  p  1/2      -1.676481
          Ti     2  22   3  p  3/2      -1.628399     6    18    core     -

          V      3  23   1  s  1/2    -392.042481     2     2    core     -
          V      3  23   2  s  1/2     -42.988950     2     4    core     -
          V      3  23   2  p  1/2     -36.114523
          V      3  23   2  p  3/2     -35.594146     6    10    core     -
          V      3  23   3  s  1/2      -3.927179     2    12    core     -
          V      3  23   3  p  1/2      -2.071129
          V      3  23   3  p  3/2      -2.009678     6    18    core     -

          Cr     4  24   1  s  1/2    -430.234607     2     2    core     -
          Cr     4  24   2  s  1/2     -48.066700     2     4    core     -
          Cr     4  24   2  p  1/2     -40.756807
          Cr     4  24   2  p  3/2     -40.123068     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487128     2    12    core     -
          Cr     4  24   3  p  1/2      -2.456741
          Cr     4  24   3  p  3/2      -2.379935     6    18    core     -

          Ti     5  22   1  s  1/2    -355.662776     2     2    core     -
          Ti     5  22   2  s  1/2     -38.169257     2     4    core     -
          Ti     5  22   2  p  1/2     -31.725706
          Ti     5  22   2  p  3/2     -31.302663     6    10    core     -
          Ti     5  22   3  s  1/2      -3.393927     2    12    core     -
          Ti     5  22   3  p  1/2      -1.708148
          Ti     5  22   3  p  3/2      -1.659842     6    18    core     -

          V      6  23   1  s  1/2    -392.072580     2     2    core     -
          V      6  23   2  s  1/2     -43.021717     2     4    core     -
          V      6  23   2  p  1/2     -36.146938
          V      6  23   2  p  3/2     -35.626583     6    10    core     -
          V      6  23   3  s  1/2      -3.956796     2    12    core     -
          V      6  23   3  p  1/2      -2.099267
          V      6  23   3  p  3/2      -2.037650     6    18    core     -

          Cr     7  24   1  s  1/2    -430.248980     2     2    core     -
          Cr     7  24   2  s  1/2     -48.081535     2     4    core     -
          Cr     7  24   2  p  1/2     -40.771486
          Cr     7  24   2  p  3/2     -40.137759     6    10    core     -
          Cr     7  24   3  s  1/2      -4.503346     2    12    core     -
          Cr     7  24   3  p  1/2      -2.472266
          Cr     7  24   3  p  3/2      -2.395384     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38249931      -345271.851    -0.997
   1   1s1/2  1/2  -1   2    -109.38242068       345271.993     0.997
                                                      0.142    -0.000

   1   2s1/2 -1/2  -1  12      -6.73925866       -23339.671    -1.000
   1   2s1/2  1/2  -1   3      -6.73916401        23339.659     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95085683        -3544.606    -1.000
   1   2p3/2 -1/2  -2   4      -3.95081850        -1185.062    -0.330
   1   2p1/2 -1/2   1   5      -3.98311129        -6002.952     0.330
   1   2p3/2  1/2  -2   3      -3.95078027         1178.049     0.336
   1   2p1/2  1/2   1   3      -3.98314950         6009.951    -0.336
   1   2p3/2  3/2  -2   3      -3.95074213         3544.620     1.000
                                                      0.000     0.000

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


          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    -355.62566363     -1761363.777    -0.992
   2   1s1/2  1/2  -1   2    -355.62562850      1761363.860     0.992
                                                      0.083    -0.000

   2   2s1/2 -1/2  -1   8     -38.12814145      -154144.740    -0.999
   2   2s1/2  1/2  -1   3     -38.12775434       154146.675     0.999
                                                      1.935    -0.000

   2   2p3/2 -3/2  -2  10     -31.26195543       -25850.029    -0.998
   2   2p3/2 -1/2  -2   3     -31.26184939        -8622.163    -0.332
   2   2p1/2 -1/2   1   5     -31.68481343       -45069.293     0.331
   2   2p3/2  1/2  -2   3     -31.26174340         8611.310     0.333
   2   2p1/2  1/2   1   3     -31.68491762        45079.816    -0.333
   2   2p3/2  3/2  -2   3     -31.26163746        25850.356     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36055122       -21221.556    -1.000
   2   3s1/2  1/2  -1   3      -3.35941633        21221.363     1.000
                                                     -0.194     0.000

   2   3p3/2 -3/2  -2  14      -1.62896485        -2965.856    -1.000
   2   3p3/2 -1/2  -2   4      -1.62858177        -1008.877    -0.312
   2   3p1/2 -1/2   1   5      -1.67629803        -5166.045     0.312
   2   3p3/2  1/2  -2   3      -1.62820475          969.688     0.354
   2   3p1/2  1/2   1   3      -1.67667536         5205.259    -0.354
   2   3p3/2  3/2  -2   3      -1.62783351         2965.818     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      1.809
                                      (S)             1.824
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001075

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04250240     -2023742.042    -0.991
   3   1s1/2  1/2  -1   2    -392.04246028      2023742.241     0.991
                                                      0.199    -0.000

   3   2s1/2 -1/2  -1   7     -42.98942951      -180174.976    -0.998
   3   2s1/2  1/2  -1   3     -42.98847102       180180.042     0.998
                                                      5.065    -0.000

   3   2p3/2 -3/2  -2   9     -35.59453011       -30280.108    -0.998
   3   2p3/2 -1/2  -2   3     -35.59427390       -10106.023    -0.331
   3   2p1/2 -1/2   1   5     -36.11439798       -53009.107     0.330
   3   2p3/2  1/2  -2   3     -35.59401793        10081.054     0.334
   3   2p1/2  1/2   1   3     -36.11464897        53033.210    -0.333
   3   2p3/2  3/2  -2   3     -35.59376220        30280.963     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.92843747       -25398.395    -1.000
   3   3s1/2  1/2  -1   3      -3.92592078        25397.049     1.000
                                                     -1.346     0.000

   3   3p3/2 -3/2  -2  14      -2.01091776        -3600.815    -1.000
   3   3p3/2 -1/2  -2   4      -2.01006899        -1243.459    -0.297
   3   3p1/2 -1/2   1   5      -2.07073793        -6281.359     0.296
   3   3p3/2  1/2  -2   4      -2.00924337         1161.783     0.368
   3   3p1/2  1/2   1   4      -2.07156548         6363.323    -0.368
   3   3p3/2  3/2  -2   3      -2.00843911         3600.517     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      3.896
                                      (S)             3.918
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000893

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.23459398     -2312176.456    -0.990
   4   1s1/2  1/2  -1   2    -430.23462056      2312174.949     0.990
                                                     -1.507     0.000

   4   2s1/2 -1/2  -1   7     -48.06210691      -209169.738    -0.998
   4   2s1/2  1/2  -1   3     -48.07129465       209118.504     0.998
                                                    -51.235     0.000

   4   2p3/2 -3/2  -2   9     -40.11947210       -35198.246    -0.998
   4   2p3/2 -1/2  -2   4     -40.12185185       -11621.545    -0.343
   4   2p1/2 -1/2   1   5     -40.75799715       -62001.291     0.341
   4   2p3/2  1/2  -2   3     -40.12424911        11844.792     0.323
   4   2p1/2  1/2   1   3     -40.75565309        61786.829    -0.322
   4   2p3/2  3/2  -2   3     -40.12666429        35189.592     0.998
                                                      0.131     0.000

   4   3s1/2 -1/2  -1  11      -4.47627110       -29960.243    -1.000
   4   3s1/2  1/2  -1   3      -4.49798592        29981.807     1.000
                                                     21.564    -0.000

   4   3p3/2 -3/2  -2  13      -2.36937547        -4287.414    -1.000
   4   3p3/2 -1/2  -2   4      -2.37524516        -1217.164    -0.542
   4   3p1/2 -1/2   1   5      -2.46144761        -7787.299     0.542
   4   3p3/2  1/2  -2   4      -2.38205679         1899.129     0.061
   4   3p1/2  1/2   1   4      -2.45460468         7100.457    -0.061
   4   3p3/2  3/2  -2   3      -2.39049544         4292.307     1.000
                                                      0.014    -0.000

  ---------------------------------------------------------
                                                    -31.032
                                      (S)           -31.177
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002506

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66279008     -1761359.271    -0.992
   5   1s1/2  1/2  -1   2    -355.66276189      1761359.366     0.992
                                                      0.094    -0.000

   5   2s1/2 -1/2  -1   8     -38.16948802      -154140.142    -0.999
   5   2s1/2  1/2  -1   3     -38.16902644       154142.515     0.999
                                                      2.373    -0.000

   5   2p3/2 -3/2  -2  10     -31.30285077       -25848.618    -0.998
   5   2p3/2 -1/2  -2   3     -31.30272574        -8622.678    -0.332
   5   2p1/2 -1/2   1   5     -31.72564475       -45065.941     0.331
   5   2p3/2  1/2  -2   3     -31.30260078         8609.884     0.334
   5   2p1/2  1/2   1   3     -31.72576749        45078.329    -0.333
   5   2p3/2  3/2  -2   3     -31.30247590        25849.020     0.998
                                                     -0.004    -0.000

   5   3s1/2 -1/2  -1  11      -3.39460451       -21268.534    -1.000
   5   3s1/2  1/2  -1   3      -3.39324915        21268.307     1.000
                                                     -0.227     0.000

   5   3p3/2 -3/2  -2  15      -1.66051647        -2976.821    -1.000
   5   3p3/2 -1/2  -2   4      -1.66005821        -1016.561    -0.308
   5   3p1/2 -1/2   1   5      -1.70793097        -5180.663     0.308
   5   3p3/2  1/2  -2   4      -1.65960857          969.864     0.358
   5   3p1/2  1/2   1   4      -1.70838101         5227.400    -0.358
   5   3p3/2  3/2  -2   3      -1.65916707         2976.769     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.225
                                      (S)             2.241
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000998

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.07259683     -2023739.798    -0.991
   6   1s1/2  1/2  -1   2    -392.07256293      2023739.981     0.991
                                                      0.184    -0.000

   6   2s1/2 -1/2  -1   7     -43.02217882      -180170.506    -0.998
   6   2s1/2  1/2  -1   3     -43.02125464       180175.418     0.998
                                                      4.912    -0.000

   6   2p3/2 -3/2  -2   9     -35.62695240       -30278.966    -0.998
   6   2p3/2 -1/2  -2   3     -35.62670611       -10105.153    -0.331
   6   2p1/2 -1/2   1   5     -36.14681749       -53007.559     0.331
   6   2p3/2  1/2  -2   3     -35.62646005        10081.151     0.334
   6   2p1/2  1/2   1   3     -36.14705872        53030.720    -0.333
   6   2p3/2  3/2  -2   3     -35.62621421        30279.796     0.998
                                                     -0.011    -0.000

   6   3s1/2 -1/2  -1  10      -3.95799984       -25430.301    -1.000
   6   3s1/2  1/2  -1   3      -3.95559199        25428.917     1.000
                                                     -1.384     0.000

   6   3p3/2 -3/2  -2  14      -2.03883414        -3608.781    -1.000
   6   3p3/2 -1/2  -2   4      -2.03802434        -1244.047    -0.298
   6   3p1/2 -1/2   1   5      -2.09889203        -6296.911     0.298
   6   3p3/2  1/2  -2   4      -2.03723558         1166.067     0.367
   6   3p1/2  1/2   1   4      -2.09968277         6375.194    -0.367
   6   3p3/2  3/2  -2   3      -2.03646630         3608.470     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.693
                                      (S)             3.712
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000652

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.24894212     -2312178.273    -0.990
   7   1s1/2  1/2  -1   2    -430.24901760      2312176.008     0.990
                                                     -2.265     0.000

   7   2s1/2 -1/2  -1   7     -48.07490594      -209177.326    -0.998
   7   2s1/2  1/2  -1   3     -48.08816504       209103.723     0.998
                                                    -73.603     0.000

   7   2p3/2 -3/2  -2   9     -40.13256247       -35199.521    -0.998
   7   2p3/2 -1/2  -2   4     -40.13599030       -11573.663    -0.347
   7   2p1/2 -1/2   1   5     -40.77321803       -62046.000     0.346
   7   2p3/2  1/2  -2   3     -40.13945451        11896.318     0.318
   7   2p1/2  1/2   1   3     -40.76983021        61735.968    -0.317
   7   2p3/2  3/2  -2   3     -40.14295632        35187.086     0.998
                                                      0.188     0.000

   7   3s1/2 -1/2  -1  11      -4.48770995       -29965.542    -1.000
   7   3s1/2  1/2  -1   3      -4.51898185        29996.154     1.000
                                                     30.612    -0.000

   7   3p3/2 -3/2  -2  14      -2.38016591        -4289.527    -1.000
   7   3p3/2 -1/2  -2   4      -2.38799919        -1184.186    -0.612
   7   3p1/2 -1/2   1   5      -2.47967448        -7827.545     0.612
   7   3p3/2  1/2  -2   4      -2.39749196         2186.714    -0.067
   7   3p1/2  1/2   1   4      -2.47013747         6818.099     0.067
   7   3p3/2  3/2  -2   3      -2.41060420         4296.456     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -45.057
                                      (S)           -45.256
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002718


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0368556153
                  INT       -0.0368556153     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007327869
                  INT       -0.0007327869     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000303084
                  INT        0.0000303084     RAT   1.0000000000
 IT   2  charge   DNS       -0.0046651786
                  INT       -0.0046651786     RAT   1.0000000000
 IT   2  spin     DNS       -0.0061252153
                  INT       -0.0061252153     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001406633
                  INT       -0.0001406633     RAT   1.0000000000
 IT   3  charge   DNS        0.0078074963
                  INT        0.0078074963     RAT   1.0000000000
 IT   3  spin     DNS       -0.0084228599
                  INT       -0.0084228599     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001365189
                  INT        0.0001365189     RAT   1.0000000000
 IT   4  charge   DNS        0.0076837422
                  INT        0.0076837422     RAT   1.0000000000
 IT   4  spin     DNS       -0.0099312154
                  INT       -0.0099312154     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002674673
                  INT        0.0002674673     RAT   1.0000000000
 IT   5  charge   DNS       -0.0656533789
                  INT       -0.0656533789     RAT   1.0000000000
 IT   5  spin     DNS       -0.0042315697
                  INT       -0.0042315697     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001611499
                  INT       -0.0001611499     RAT   1.0000000000
 IT   6  charge   DNS       -0.0706564552
                  INT       -0.0706564552     RAT   1.0000000000
 IT   6  spin     DNS       -0.0050199377
                  INT       -0.0050199377     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003516900
                  INT       -0.0003516900     RAT   1.0000000000
 IT   7  charge   DNS       -0.0599484196
                  INT       -0.0599484196     RAT   1.0000000000
 IT   7  spin     DNS        0.0075482456
                  INT        0.0075482456     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0019111357
                  INT       -0.0019111357     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0737763918
 <SCF>:     TOTDOSEF    25.6303244328  TOTDOSEFX   25.6303244328

 <CHRDNS>:  TOTNOS       9.0737763918  DQ           0.0537763918
 <CHRDNS>:  TOTDOS      25.6303244328  TOTDOSX     25.6303244328


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.05377639 els.
 E_F CORRECTION     -0.00209815
 NEW FERMI ENERGY    0.70290558


  33 E= 0.7029 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0830   1.0504    0.0064  -0.0016  -0.00000  0.00000    -4.28 s      0.13
  p    1.2312   1.5272    0.0562  -0.0069   0.00138 -0.00002     0.03 ns     0.00
  d    1.3779   0.3137    0.1176   0.0015  -0.00384 -0.00003    -0.02 cor    0.13
  f    0.3753   0.0598    0.0231   0.0006  -0.00102  0.00004   -0.01
 sum   3.0674   2.9512    0.2032  -0.0064  -0.00348 -0.00001    -4.27 v+c   -4.14
 E_band         1.28506635 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1030   0.5628    0.0046  -0.0020  -0.00000  0.00000    -9.84 s      1.82
  p    1.8427   0.6520   -0.0691  -0.0029   0.00074 -0.00010    -0.10 ns    -0.01
  d   15.2311   2.6133   -1.4373  -0.0301   0.12898 -0.00098    -0.11 cor    1.81
  f    0.3651   0.0668    0.0219   0.0005  -0.00063  0.00004   -0.01
 sum  17.5419   3.8950   -1.4799  -0.0345   0.12909 -0.00104   -10.06 v+c   -8.25
 E_band         2.24461241 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0999   0.6069    0.0049  -0.0022  -0.00000  0.00000   -11.19 s      3.92
  p    1.7103   0.7190   -0.0415  -0.0040   0.00091 -0.00008    -0.05 ns    -0.02
  d   13.0853   3.5946   -0.4105  -0.0621   0.07023  0.00051     0.36 cor    3.90
  f    0.3548   0.0636    0.0214   0.0005  -0.00064  0.00004   -0.01
 sum  15.2504   4.9841   -0.4257  -0.0678   0.07050  0.00047   -10.88 v+c   -6.99
 E_band         2.88946539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0994   0.6422    0.0046   0.0014  -0.00000 -0.00000    10.32 s    -31.18
  p    1.6620   0.7640   -0.0369   0.0014   0.00111 -0.00012    -0.15 ns     0.15
  d   11.4884   4.5913   -0.5848   0.1651   0.08931 -0.00142    -1.19 cor  -31.03
  f    0.3437   0.0607    0.0219   0.0007  -0.00057  0.00004   -0.01
 sum  13.5936   6.0582   -0.5952   0.1685   0.08985 -0.00149     8.97 v+c  -22.06
 E_band         3.51025191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1910   0.5490    0.0176  -0.0015  -0.00000  0.00000    -7.22 s      2.24
  p    1.3409   0.7402   -0.0127  -0.0029  -0.00087 -0.00002    -0.00 ns    -0.02
  d   10.1526   2.5904    0.3444  -0.0308  -0.01287 -0.00059    -0.04 cor    2.22
  f    0.2829   0.0697   -0.0019   0.0003  -0.00108 -0.00001   -0.00
 sum  11.9675   3.9493    0.3474  -0.0349  -0.01482 -0.00063    -7.27 v+c   -5.05
 E_band         2.15379918 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1973   0.5889    0.0187  -0.0017  -0.00000  0.00000    -8.38 s      3.71
  p    1.3001   0.7961   -0.0020  -0.0035  -0.00084 -0.00002     0.01 ns    -0.02
  d   16.1903   3.5855    0.8905  -0.0536  -0.01864 -0.00044     0.04 cor    3.69
  f    0.2711   0.0666   -0.0021   0.0003  -0.00105 -0.00001   -0.00
 sum  17.9588   5.0371    0.9051  -0.0585  -0.02053 -0.00047    -8.34 v+c   -4.64
 E_band         2.79392761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7029 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2051   0.6172    0.0198   0.0033  -0.00000 -0.00000    19.80 s    -45.26
  p    1.3010   0.8272   -0.0021   0.0039  -0.00075 -0.00007    -0.13 ns     0.20
  d   23.7867   4.6053    3.4357   0.4023   0.18731 -0.00819    -4.93 cor  -45.06
  f    0.2601   0.0637   -0.0015   0.0005  -0.00101 -0.00001   -0.02
 sum  25.5529   6.1135    3.4518   0.4100   0.18555 -0.00828    14.73 v+c  -30.33
 E_band         3.44453033 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.6303   9.0200             0.0901           -0.00269
 E_band         4.89089491 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.951167658689313     
 <SCF>:   QEL    21.895018430333781     
 <SCF>:   QEL    22.984085771638995     
 <SCF>:   QEL    24.058213460130286     
 <SCF>:   QEL    21.949282260324903     
 <SCF>:   QEL    23.037116354258515     
 <SCF>:   QEL    24.113483957626649     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95117  -0.04883  -0.00000    1  -0.01340   0.00939
       2   721  22  21.89502  -0.10498   0.00000    1  -0.01340   0.00939
       3   721  23  22.98409  -0.01591  -0.00000    1  -0.01340   0.00939
       4   721  24  24.05821   0.05821   0.00000    1  -0.01340   0.00939
       5   721  22  21.94928  -0.05072  -0.00000    2   0.01340  -0.00939
       6   721  23  23.03712   0.03712   0.00000    2   0.01340  -0.00939
       7   721  24  24.11348   0.11348  -0.00000    2   0.01340  -0.00939

     total energy       -3094.24284158

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751306
 *******************************************************************************

     rms-error for type  1:  V =  4.3056D-02     B =  4.7575D-04
     rms-error for type  2:  V =  3.4546D-02     B =  3.5441D-03
     rms-error for type  3:  V =  1.7306D-02     B =  4.9402D-03
     rms-error for type  4:  V =  1.6459D-02     B =  2.5777D-02
     rms-error for type  5:  V =  2.2366D-02     B =  2.8160D-03
     rms-error for type  6:  V =  8.1724D-03     B =  3.7651D-03
     rms-error for type  7:  V =  3.2820D-02     B =  1.2337D-02
     iter.  15     average:  V =  4.3056D-02     B =  2.5777D-02

     execution time for last iteration        13.926 sec


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


 *******************************************************************************
  15 ERR 0.431E-01 0.258E-01 EF  0.70291 -0.00210 D  25.630 M   0.0901  -0.0027
     ETOT      -3094.24284158    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.629

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385131     2     2    core     -
          Al     1  13   2  s  1/2      -6.742664     2     4    core     -
          Al     1  13   2  p  1/2      -3.986481
          Al     1  13   2  p  3/2      -3.954150     6    10    core     -

          Ti     2  22   1  s  1/2    -355.625257     2     2    core     -
          Ti     2  22   2  s  1/2     -38.128745     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685523
          Ti     2  22   2  p  3/2     -31.262463     6    10    core     -
          Ti     2  22   3  s  1/2      -3.360803     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677201
          Ti     2  22   3  p  3/2      -1.629111     6    18    core     -

          V      3  23   1  s  1/2    -392.041158     2     2    core     -
          V      3  23   2  s  1/2     -42.989105     2     4    core     -
          V      3  23   2  p  1/2     -36.114493
          V      3  23   2  p  3/2     -35.594129     6    10    core     -
          V      3  23   3  s  1/2      -3.927827     2    12    core     -
          V      3  23   3  p  1/2      -2.071706
          V      3  23   3  p  3/2      -2.010249     6    18    core     -

          Cr     4  24   1  s  1/2    -430.229298     2     2    core     -
          Cr     4  24   2  s  1/2     -48.064317     2     4    core     -
          Cr     4  24   2  p  1/2     -40.754033
          Cr     4  24   2  p  3/2     -40.120323     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487547     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457130
          Cr     4  24   3  p  3/2      -2.380332     6    18    core     -

          Ti     5  22   1  s  1/2    -355.661412     2     2    core     -
          Ti     5  22   2  s  1/2     -38.169073     2     4    core     -
          Ti     5  22   2  p  1/2     -31.725375
          Ti     5  22   2  p  3/2     -31.302341     6    10    core     -
          Ti     5  22   3  s  1/2      -3.394304     2    12    core     -
          Ti     5  22   3  p  1/2      -1.708489
          Ti     5  22   3  p  3/2      -1.660182     6    18    core     -

          V      6  23   1  s  1/2    -392.070695     2     2    core     -
          V      6  23   2  s  1/2     -43.021163     2     4    core     -
          V      6  23   2  p  1/2     -36.146210
          V      6  23   2  p  3/2     -35.625867     6    10    core     -
          V      6  23   3  s  1/2      -3.957146     2    12    core     -
          V      6  23   3  p  1/2      -2.099600
          V      6  23   3  p  3/2      -2.037984     6    18    core     -

          Cr     7  24   1  s  1/2    -430.243638     2     2    core     -
          Cr     7  24   2  s  1/2     -48.078890     2     4    core     -
          Cr     7  24   2  p  1/2     -40.768475
          Cr     7  24   2  p  3/2     -40.134775     6    10    core     -
          Cr     7  24   3  s  1/2      -4.503683     2    12    core     -
          Cr     7  24   3  p  1/2      -2.472610
          Cr     7  24   3  p  3/2      -2.395742     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38517115      -345271.789    -0.997
   1   1s1/2  1/2  -1   2    -109.38509027       345271.935     0.997
                                                      0.147    -0.000

   1   2s1/2 -1/2  -1  12      -6.74271242       -23339.791    -1.000
   1   2s1/2  1/2  -1   3      -6.74261509        23339.778     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95420892        -3544.608    -1.000
   1   2p3/2 -1/2  -2   4      -3.95416948        -1185.165    -0.330
   1   2p1/2 -1/2   1   5      -3.98646098        -6002.846     0.330
   1   2p3/2  1/2  -2   3      -3.95413014         1177.949     0.336
   1   2p1/2  1/2   1   3      -3.98650030         6010.048    -0.336
   1   2p3/2  3/2  -2   3      -3.95409089         3544.622     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62527453     -1761362.383    -0.992
   2   1s1/2  1/2  -1   2    -355.62523862      1761362.469     0.992
                                                      0.086    -0.000

   2   2s1/2 -1/2  -1   8     -38.12895010      -154142.890    -0.999
   2   2s1/2  1/2  -1   3     -38.12854078       154144.942     0.999
                                                      2.052    -0.000

   2   2p3/2 -3/2  -2  10     -31.26263093       -25849.554    -0.998
   2   2p3/2 -1/2  -2   3     -31.26251895        -8622.313    -0.332
   2   2p1/2 -1/2   1   5     -31.68546844       -45068.187     0.331
   2   2p3/2  1/2  -2   3     -31.26240702         8610.852     0.333
   2   2p1/2  1/2   1   3     -31.68557847        45079.298    -0.333
   2   2p3/2  3/2  -2   3     -31.26229515        25849.901     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140263       -21223.726    -1.000
   2   3s1/2  1/2  -1   3      -3.36020280        21223.519     1.000
                                                     -0.207     0.000

   2   3p3/2 -3/2  -2  14      -1.62970892        -2966.383    -1.000
   2   3p3/2 -1/2  -2   4      -1.62930362        -1010.249    -0.311
   2   3p1/2 -1/2   1   5      -1.67700850        -5165.739     0.311
   2   3p3/2  1/2  -2   4      -1.62890511          968.824     0.355
   2   3p1/2  1/2   1   4      -1.67740735         5207.192    -0.355
   2   3p3/2  3/2  -2   3      -1.62851304         2966.342     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      1.916
                                      (S)             1.931
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001132

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04117969     -2023740.268    -0.991
   3   1s1/2  1/2  -1   2    -392.04113651      2023740.476     0.991
                                                      0.209    -0.000

   3   2s1/2 -1/2  -1   7     -42.98961528      -180172.168    -0.998
   3   2s1/2  1/2  -1   3     -42.98859388       180177.575     0.998
                                                      5.407    -0.000

   3   2p3/2 -3/2  -2   9     -35.59453778       -30279.433    -0.998
   3   2p3/2 -1/2  -2   3     -35.59426494       -10106.621    -0.331
   3   2p1/2 -1/2   1   5     -36.11436009       -53007.194     0.330
   3   2p3/2  1/2  -2   3     -35.59399237        10080.033     0.334
   3   2p1/2  1/2   1   3     -36.11462735        53032.858    -0.333
   3   2p3/2  3/2  -2   3     -35.59372008        30280.345     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.92916667       -25399.709    -1.000
   3   3s1/2  1/2  -1   3      -3.92648759        25398.259     1.000
                                                     -1.450     0.000

   3   3p3/2 -3/2  -2  14      -2.01156756        -3601.174    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066270        -1246.520    -0.294
   3   3p1/2 -1/2   1   5      -2.07129039        -6278.983     0.294
   3   3p3/2  1/2  -2   4      -2.00978412         1159.588     0.371
   3   3p1/2  1/2   1   4      -2.07217105         6366.226    -0.370
   3   3p3/2  3/2  -2   3      -2.00892967         3600.852     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.142
                                      (S)             4.165
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000945

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22928952     -2312172.478    -0.990
   4   1s1/2  1/2  -1   2    -430.22930690      2312171.066     0.990
                                                     -1.412     0.000

   4   2s1/2 -1/2  -1   7     -48.05994403      -209161.721    -0.998
   4   2s1/2  1/2  -1   3     -48.06868986       209112.882     0.998
                                                    -48.839     0.000

   4   2p3/2 -3/2  -2   9     -40.11690222       -35196.542    -0.998
   4   2p3/2 -1/2  -2   4     -40.11916725       -11626.288    -0.342
   4   2p1/2 -1/2   1   5     -40.75516401       -61993.638     0.341
   4   2p3/2  1/2  -2   3     -40.12144815        11838.695     0.323
   4   2p1/2  1/2   1   3     -40.75293384        61789.605    -0.322
   4   2p3/2  3/2  -2   3     -40.12374525        35188.293     0.998
                                                      0.125     0.000

   4   3s1/2 -1/2  -1  11      -4.47722240       -29957.847    -1.000
   4   3s1/2  1/2  -1   3      -4.49787126        29978.592     1.000
                                                     20.745    -0.000

   4   3p3/2 -3/2  -2  13      -2.37029407        -4287.089    -1.000
   4   3p3/2 -1/2  -2   4      -2.37592285        -1222.701    -0.534
   4   3p1/2 -1/2   1   5      -2.46155486        -7780.755     0.533
   4   3p3/2  1/2  -2   4      -2.38241800         1869.543     0.075
   4   3p1/2  1/2   1   4      -2.45502963         7129.219    -0.075
   4   3p3/2  3/2  -2   3      -2.39037046         4291.795     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -29.369
                                      (S)           -29.507
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002371

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66142628     -1761358.033    -0.992
   5   1s1/2  1/2  -1   2    -355.66139745      1761358.131     0.992
                                                      0.098    -0.000

   5   2s1/2 -1/2  -1   8     -38.16931483      -154138.013    -0.999
   5   2s1/2  1/2  -1   3     -38.16883054       154140.507     0.999
                                                      2.494    -0.000

   5   2p3/2 -3/2  -2  10     -31.30253769       -25848.103    -0.998
   5   2p3/2 -1/2  -2   3     -31.30240659        -8622.821    -0.332
   5   2p1/2 -1/2   1   5     -31.72531029       -45064.762     0.331
   5   2p3/2  1/2  -2   3     -31.30227557         8609.406     0.334
   5   2p1/2  1/2   1   3     -31.72543899        45077.750    -0.333
   5   2p3/2  3/2  -2   3     -31.30214462        25848.525     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39501523       -21268.738    -1.000
   5   3s1/2  1/2  -1   3      -3.39359357        21268.496     1.000
                                                     -0.242     0.000

   5   3p3/2 -3/2  -2  15      -1.66088981        -2976.916    -1.000
   5   3p3/2 -1/2  -2   4      -1.66040875        -1017.828    -0.307
   5   3p1/2 -1/2   1   5      -1.70826270        -5179.576     0.307
   5   3p3/2  1/2  -2   4      -1.65993717          968.849     0.359
   5   3p1/2  1/2   1   4      -1.70873470         5228.597    -0.359
   5   3p3/2  3/2  -2   3      -1.65947454         2976.861     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.334
                                      (S)             2.351
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001046

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.07071216     -2023738.350    -0.991
   6   1s1/2  1/2  -1   2    -392.07067747      2023738.543     0.991
                                                      0.193    -0.000

   6   2s1/2 -1/2  -1   7     -43.02165204      -180167.732    -0.998
   6   2s1/2  1/2  -1   3     -43.02067302       180172.942     0.998
                                                      5.210    -0.000

   6   2p3/2 -3/2  -2   9     -35.62625826       -30278.321    -0.998
   6   2p3/2 -1/2  -2   3     -35.62599748       -10105.654    -0.331
   6   2p1/2 -1/2   1   5     -36.14608266       -53005.797     0.330
   6   2p3/2  1/2  -2   3     -35.62573696        10080.242     0.334
   6   2p1/2  1/2   1   3     -36.14633805        53030.317    -0.333
   6   2p3/2  3/2  -2   3     -35.62547669        30279.201     0.998
                                                     -0.011    -0.000

   6   3s1/2 -1/2  -1  10      -3.95842090       -25429.697    -1.000
   6   3s1/2  1/2  -1   3      -3.95587204        25428.218     1.000
                                                     -1.479     0.000

   6   3p3/2 -3/2  -2  14      -2.03923734        -3608.714    -1.000
   6   3p3/2 -1/2  -2   4      -2.03837901        -1246.562    -0.296
   6   3p1/2 -1/2   1   5      -2.09920406        -6294.213     0.296
   6   3p3/2  1/2  -2   4      -2.03754430         1164.025     0.369
   6   3p1/2  1/2   1   4      -2.10004089         6377.073    -0.368
   6   3p3/2  3/2  -2   3      -2.03673136         3608.382     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.905
                                      (S)             3.924
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000688

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.24360407     -2312174.741    -0.990
   7   1s1/2  1/2  -1   2    -430.24367291      2312172.516     0.990
                                                     -2.225     0.000

   7   2s1/2 -1/2  -1   7     -48.07232449      -209170.477    -0.998
   7   2s1/2  1/2  -1   3     -48.08545651       209097.527     0.998
                                                    -72.950     0.000

   7   2p3/2 -3/2  -2   9     -40.12963005       -35198.048    -0.998
   7   2p3/2 -1/2  -2   4     -40.13302457       -11574.699    -0.347
   7   2p1/2 -1/2   1   5     -40.77018886       -62042.079     0.346
   7   2p3/2  1/2  -2   3     -40.13645477        11894.184     0.318
   7   2p1/2  1/2   1   3     -40.76683439        61735.105    -0.317
   7   2p3/2  3/2  -2   3     -40.13992182        35185.724     0.998
                                                      0.187     0.000

   7   3s1/2 -1/2  -1  11      -4.48821191       -29961.428    -1.000
   7   3s1/2  1/2  -1   3      -4.51915475        29991.968     1.000
                                                     30.540    -0.000

   7   3p3/2 -3/2  -2  14      -2.38068715        -4288.812    -1.000
   7   3p3/2 -1/2  -2   4      -2.38845646        -1184.708    -0.610
   7   3p1/2 -1/2   1   5      -2.47991877        -7825.478     0.610
   7   3p3/2  1/2  -2   4      -2.39785964         2175.802    -0.063
   7   3p1/2  1/2   1   4      -2.47047149         6827.481     0.063
   7   3p3/2  3/2  -2   3      -2.41079815         4295.724     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -44.438
                                      (S)           -44.635
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002679


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360964343
                  INT       -0.0360964343     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008815074
                  INT       -0.0008815074     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000251174
                  INT        0.0000251174     RAT   1.0000000000
 IT   2  charge   DNS       -0.0052604756
                  INT       -0.0052604756     RAT   1.0000000000
 IT   2  spin     DNS       -0.0047981091
                  INT       -0.0047981091     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002553704
                  INT       -0.0002553704     RAT   1.0000000000
 IT   3  charge   DNS        0.0103794043
                  INT        0.0103794043     RAT   1.0000000000
 IT   3  spin     DNS       -0.0081051571
                  INT       -0.0081051571     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000981721
                  INT        0.0000981721     RAT   1.0000000000
 IT   4  charge   DNS        0.0114610703
                  INT        0.0114610703     RAT   1.0000000000
 IT   4  spin     DNS       -0.0097823293
                  INT       -0.0097823293     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002497543
                  INT        0.0002497543     RAT   1.0000000000
 IT   5  charge   DNS       -0.0633103223
                  INT       -0.0633103223     RAT   1.0000000000
 IT   5  spin     DNS       -0.0045323677
                  INT       -0.0045323677     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001104055
                  INT       -0.0001104055     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676240549
                  INT       -0.0676240549     RAT   1.0000000000
 IT   6  spin     DNS       -0.0057376921
                  INT       -0.0057376921     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002554962
                  INT       -0.0002554962     RAT   1.0000000000
 IT   7  charge   DNS       -0.0578221514
                  INT       -0.0578221514     RAT   1.0000000000
 IT   7  spin     DNS        0.0052831731
                  INT        0.0052831731     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0017059058
                  INT       -0.0017059058     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0288116969
 <SCF>:     TOTDOSEF    25.7713781766  TOTDOSEFX   25.7713781766

 <CHRDNS>:  TOTNOS       9.0288116969  DQ           0.0088116969
 <CHRDNS>:  TOTDOS      25.7713781766  TOTDOSX     25.7713781766


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00881170 els.
 E_F CORRECTION     -0.00034192
 NEW FERMI ENERGY    0.70256367


  33 E= 0.7026 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0841   1.0516    0.0051  -0.0015  -0.00000  0.00000    -4.13 s      0.13
  p    1.2560   1.5295    0.0411  -0.0067   0.00105 -0.00002     0.03 ns     0.00
  d    1.3390   0.3140    0.1043   0.0014  -0.00299 -0.00003    -0.01 cor    0.13
  f    0.3679   0.0598    0.0205   0.0006  -0.00058  0.00003   -0.01
 sum   3.0471   2.9549    0.1710  -0.0062  -0.00253 -0.00001    -4.13 v+c   -3.99
 E_band         1.28524527 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1069   0.5625    0.0030  -0.0019  -0.00000  0.00000    -9.62 s      1.93
  p    1.9656   0.6509   -0.1049  -0.0029   0.00049 -0.00009    -0.09 ns    -0.02
  d   16.2250   2.6106   -1.5919  -0.0297   0.12533 -0.00099    -0.11 cor    1.92
  f    0.3589   0.0668    0.0193   0.0005  -0.00024  0.00004   -0.01
 sum  18.6564   3.8907   -1.6744  -0.0340   0.12558 -0.00104    -9.84 v+c   -7.92
 E_band         2.24115355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1035   0.6065    0.0034  -0.0022  -0.00000  0.00000   -11.05 s      4.17
  p    1.8164   0.7177   -0.0730  -0.0039   0.00071 -0.00008    -0.05 ns    -0.02
  d   13.9116   3.5933   -0.5889  -0.0627   0.07348  0.00052     0.37 cor    4.14
  f    0.3485   0.0635    0.0188   0.0005  -0.00027  0.00004   -0.01
 sum  16.1799   4.9810   -0.6397  -0.0683   0.07392  0.00048   -10.74 v+c   -6.60
 E_band         2.88681339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6417    0.0031   0.0012  -0.00000 -0.00000     9.54 s    -29.51
  p    1.7610   0.7626   -0.0673   0.0012   0.00092 -0.00012    -0.14 ns     0.14
  d   11.9766   4.5910   -0.7914   0.1559   0.09224 -0.00135    -1.13 cor  -29.37
  f    0.3374   0.0607    0.0193   0.0006  -0.00022  0.00004   -0.01
 sum  14.1778   6.0559   -0.8362   0.1590   0.09294 -0.00142     8.26 v+c  -21.11
 E_band         3.50817132 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1889   0.5488    0.0149  -0.0015  -0.00000  0.00000    -7.05 s      2.35
  p    1.4073   0.7397   -0.0342  -0.0029  -0.00076 -0.00002    -0.00 ns    -0.02
  d   10.1062   2.5894    0.2418  -0.0303  -0.01292 -0.00053    -0.03 cor    2.33
  f    0.2896   0.0696   -0.0053   0.0003  -0.00110 -0.00001   -0.00
 sum  11.9920   3.9475    0.2173  -0.0344  -0.01478 -0.00057    -7.08 v+c   -4.75
 E_band         2.15182317 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1946   0.5887    0.0160  -0.0017  -0.00000  0.00000    -8.23 s      3.92
  p    1.3595   0.7955   -0.0220  -0.0035  -0.00075 -0.00002     0.01 ns    -0.02
  d   15.8643   3.5859    0.7544  -0.0536  -0.02728 -0.00034     0.07 cor    3.90
  f    0.2777   0.0666   -0.0053   0.0003  -0.00107 -0.00001   -0.00
 sum  17.6960   5.0367    0.7430  -0.0585  -0.02910 -0.00036    -8.15 v+c   -4.25
 E_band         2.79257093 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2020   0.6170    0.0168   0.0033  -0.00000 -0.00000    19.66 s    -44.63
  p    1.3584   0.8266   -0.0225   0.0039  -0.00066 -0.00007    -0.12 ns     0.20
  d   23.0594   4.6083    3.1588   0.3988   0.13204 -0.00791    -4.79 cor  -44.44
  f    0.2666   0.0637   -0.0046   0.0004  -0.00103 -0.00001   -0.02
 sum  24.8864   6.1156    3.1486   0.4063   0.13035 -0.00799    14.73 v+c  -29.70
 E_band         3.44437429 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.7714   9.0200             0.0868           -0.00254
 E_band         4.88843061 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.954852859504584     
 <SCF>:   QEL    21.890745406437176     
 <SCF>:   QEL    22.981013887801662     
 <SCF>:   QEL    24.055919032553117     
 <SCF>:   QEL    21.947454473066383     
 <SCF>:   QEL    23.036699853990246     
 <SCF>:   QEL    24.115586943067338     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95485  -0.04515  -0.00000    1  -0.01290   0.00904
       2   721  22  21.89075  -0.10925   0.00000    1  -0.01290   0.00904
       3   721  23  22.98101  -0.01899   0.00000    1  -0.01290   0.00904
       4   721  24  24.05592   0.05592   0.00000    1  -0.01290   0.00904
       5   721  22  21.94745  -0.05255   0.00000    2   0.01290  -0.00904
       6   721  23  23.03670   0.03670  -0.00000    2   0.01290  -0.00904
       7   721  24  24.11559   0.11559   0.00000    2   0.01290  -0.00904

     total energy       -3094.24277553

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751216
 *******************************************************************************

     rms-error for type  1:  V =  2.4620D-02     B =  2.7534D-04
     rms-error for type  2:  V =  2.4387D-02     B =  3.0120D-03
     rms-error for type  3:  V =  2.9358D-02     B =  4.4164D-03
     rms-error for type  4:  V =  3.2921D-02     B =  2.4050D-02
     rms-error for type  5:  V =  7.3485D-03     B =  2.3208D-03
     rms-error for type  6:  V =  6.7366D-03     B =  3.2383D-03
     rms-error for type  7:  V =  1.0973D-02     B =  1.1327D-02
     iter.  16     average:  V =  3.2921D-02     B =  2.4050D-02

     execution time for last iteration        14.668 sec


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


 *******************************************************************************
  16 ERR 0.329E-01 0.240E-01 EF  0.70256 -0.00034 D  25.771 M   0.0868  -0.0025
     ETOT      -3094.24277553    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.629

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.384982     2     2    core     -
          Al     1  13   2  s  1/2      -6.742764     2     4    core     -
          Al     1  13   2  p  1/2      -3.986557
          Al     1  13   2  p  3/2      -3.954226     6    10    core     -

          Ti     2  22   1  s  1/2    -355.624840     2     2    core     -
          Ti     2  22   2  s  1/2     -38.128584     2     4    core     -
          Ti     2  22   2  p  1/2     -31.685329
          Ti     2  22   2  p  3/2     -31.262270     6    10    core     -
          Ti     2  22   3  s  1/2      -3.360886     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677288
          Ti     2  22   3  p  3/2      -1.629198     6    18    core     -

          V      3  23   1  s  1/2    -392.040416     2     2    core     -
          V      3  23   2  s  1/2     -42.988661     2     4    core     -
          V      3  23   2  p  1/2     -36.114008
          V      3  23   2  p  3/2     -35.593646     6    10    core     -
          V      3  23   3  s  1/2      -3.927782     2    12    core     -
          V      3  23   3  p  1/2      -2.071672
          V      3  23   3  p  3/2      -2.010218     6    18    core     -

          Cr     4  24   1  s  1/2    -430.228099     2     2    core     -
          Cr     4  24   2  s  1/2     -48.063545     2     4    core     -
          Cr     4  24   2  p  1/2     -40.753199
          Cr     4  24   2  p  3/2     -40.119495     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487464     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457063
          Cr     4  24   3  p  3/2      -2.380269     6    18    core     -

          Ti     5  22   1  s  1/2    -355.660958     2     2    core     -
          Ti     5  22   2  s  1/2     -38.168816     2     4    core     -
          Ti     5  22   2  p  1/2     -31.725092
          Ti     5  22   2  p  3/2     -31.302060     6    10    core     -
          Ti     5  22   3  s  1/2      -3.394246     2    12    core     -
          Ti     5  22   3  p  1/2      -1.708434
          Ti     5  22   3  p  3/2      -1.660128     6    18    core     -

          V      6  23   1  s  1/2    -392.070139     2     2    core     -
          V      6  23   2  s  1/2     -43.020818     2     4    core     -
          V      6  23   2  p  1/2     -36.145836
          V      6  23   2  p  3/2     -35.625496     6    10    core     -
          V      6  23   3  s  1/2      -3.957069     2    12    core     -
          V      6  23   3  p  1/2      -2.099529
          V      6  23   3  p  3/2      -2.037916     6    18    core     -

          Cr     7  24   1  s  1/2    -430.242765     2     2    core     -
          Cr     7  24   2  s  1/2     -48.078350     2     4    core     -
          Cr     7  24   2  p  1/2     -40.767887
          Cr     7  24   2  p  3/2     -40.134191     6    10    core     -
          Cr     7  24   3  s  1/2      -4.503643     2    12    core     -
          Cr     7  24   3  p  1/2      -2.472578
          Cr     7  24   3  p  3/2      -2.395713     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38502271      -345271.718    -0.997
   1   1s1/2  1/2  -1   2    -109.38494178       345271.865     0.997
                                                      0.147    -0.000

   1   2s1/2 -1/2  -1  12      -6.74281270       -23339.608    -1.000
   1   2s1/2  1/2  -1   3      -6.74271533        23339.595     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95428550        -3544.561    -1.000
   1   2p3/2 -1/2  -2   4      -3.95424605        -1185.151    -0.330
   1   2p1/2 -1/2   1   5      -3.98653703        -6002.764     0.330
   1   2p3/2  1/2  -2   3      -3.95420669         1177.931     0.336
   1   2p1/2  1/2   1   3      -3.98657637         6009.970    -0.336
   1   2p3/2  3/2  -2   3      -3.95416742         3544.575     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.134
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.62485827     -1761362.116    -0.992
   2   1s1/2  1/2  -1   2    -355.62482233      1761362.202     0.992
                                                      0.087    -0.000

   2   2s1/2 -1/2  -1   8     -38.12879098      -154142.347    -0.999
   2   2s1/2  1/2  -1   3     -38.12837644       154144.427     0.999
                                                      2.080    -0.000

   2   2p3/2 -3/2  -2  10     -31.26244040       -25849.431    -0.998
   2   2p3/2 -1/2  -2   3     -31.26232703        -8622.344    -0.332
   2   2p1/2 -1/2   1   5     -31.68527297       -45067.911     0.331
   2   2p3/2  1/2  -2   3     -31.26221372         8610.741     0.333
   2   2p1/2  1/2   1   3     -31.68538435        45079.159    -0.333
   2   2p3/2  3/2  -2   3     -31.26210047        25849.783     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36149384       -21223.407    -1.000
   2   3s1/2  1/2  -1   3      -3.36027860        21223.198     1.000
                                                     -0.209     0.000

   2   3p3/2 -3/2  -2  14      -1.62980381        -2966.327    -1.000
   2   3p3/2 -1/2  -2   4      -1.62939324        -1010.514    -0.311
   2   3p1/2 -1/2   1   5      -1.67709242        -5165.355     0.310
   2   3p3/2  1/2  -2   4      -1.62898963          968.559     0.355
   2   3p1/2  1/2   1   4      -1.67749637         5207.339    -0.355
   2   3p3/2  3/2  -2   3      -1.62859263         2966.286     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      1.942
                                      (S)             1.958
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001145

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.04043771     -2023739.956    -0.991
   3   1s1/2  1/2  -1   2    -392.04039450      2023740.166     0.991
                                                      0.211    -0.000

   3   2s1/2 -1/2  -1   7     -42.98917824      -180171.408    -0.998
   3   2s1/2  1/2  -1   3     -42.98814294       180176.891     0.998
                                                      5.483    -0.000

   3   2p3/2 -3/2  -2   9     -35.59406078       -30279.269    -0.998
   3   2p3/2 -1/2  -2   3     -35.59378428       -10106.747    -0.331
   3   2p1/2 -1/2   1   5     -36.11387288       -53006.751     0.330
   3   2p3/2  1/2  -2   3     -35.59350807        10079.804     0.334
   3   2p1/2  1/2   1   3     -36.11414370        53032.756    -0.333
   3   2p3/2  3/2  -2   3     -35.59323215        30280.195     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.92913918       -25398.945    -1.000
   3   3s1/2  1/2  -1   3      -3.92642435        25397.471     1.000
                                                     -1.474     0.000

   3   3p3/2 -3/2  -2  14      -2.01155424        -3601.024    -1.000
   3   3p3/2 -1/2  -2   4      -2.01063704        -1247.119    -0.294
   3   3p1/2 -1/2   1   5      -2.07125175        -6278.064     0.294
   3   3p3/2  1/2  -2   4      -2.00974683         1159.033     0.371
   3   3p1/2  1/2   1   4      -2.07214407         6366.467    -0.371
   3   3p3/2  3/2  -2   3      -2.00888138         3600.697     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.196
                                      (S)             4.219
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000956

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22809116     -2312171.950    -0.990
   4   1s1/2  1/2  -1   2    -430.22810711      2312170.558     0.990
                                                     -1.391     0.000

   4   2s1/2 -1/2  -1   7     -48.05922522      -209160.252    -0.998
   4   2s1/2  1/2  -1   3     -48.06786512       209111.994     0.998
                                                    -48.258     0.000

   4   2p3/2 -3/2  -2   9     -40.11611534       -35196.249    -0.998
   4   2p3/2 -1/2  -2   4     -40.11835297       -11627.460    -0.342
   4   2p1/2 -1/2   1   5     -40.75431663       -61992.010     0.341
   4   2p3/2  1/2  -2   3     -40.12060608        11837.279     0.323
   4   2p1/2  1/2   1   3     -40.75211365        61790.466    -0.322
   4   2p3/2  3/2  -2   3     -40.12287499        35188.097     0.998
                                                      0.123     0.000

   4   3s1/2 -1/2  -1  11      -4.47726637       -29956.564    -1.000
   4   3s1/2  1/2  -1   3      -4.49766106        29977.095     1.000
                                                     20.532    -0.000

   4   3p3/2 -3/2  -2  13      -2.37035583        -4286.844    -1.000
   4   3p3/2 -1/2  -2   4      -2.37592655        -1224.028    -0.532
   4   3p1/2 -1/2   1   5      -2.46142113        -7778.841     0.531
   4   3p3/2  1/2  -2   4      -2.38234591         1862.537     0.079
   4   3p1/2  1/2   1   4      -2.45497199         7135.687    -0.079
   4   3p3/2  3/2  -2   3      -2.39018378         4291.501     1.000
                                                      0.012    -0.000

  ---------------------------------------------------------
                                                    -28.982
                                      (S)           -29.118
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002341

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66097258     -1761357.846    -0.992
   5   1s1/2  1/2  -1   2    -355.66094379      1761357.945     0.992
                                                      0.099    -0.000

   5   2s1/2 -1/2  -1   8     -38.16905985      -154137.597    -0.999
   5   2s1/2  1/2  -1   3     -38.16857287       154140.107     0.999
                                                      2.509    -0.000

   5   2p3/2 -3/2  -2  10     -31.30225801       -25848.008    -0.998
   5   2p3/2 -1/2  -2   3     -31.30212620        -8622.826    -0.332
   5   2p1/2 -1/2   1   5     -31.72502750       -45064.565     0.331
   5   2p3/2  1/2  -2   3     -31.30199447         8609.339     0.334
   5   2p1/2  1/2   1   3     -31.72515689        45077.623    -0.333
   5   2p3/2  3/2  -2   3     -31.30186282        25848.433     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39496046       -21268.444    -1.000
   5   3s1/2  1/2  -1   3      -3.39353082        21268.200     1.000
                                                     -0.244     0.000

   5   3p3/2 -3/2  -2  15      -1.66083966        -2976.861    -1.000
   5   3p3/2 -1/2  -2   4      -1.66035585        -1017.958    -0.307
   5   3p1/2 -1/2   1   5      -1.70820643        -5179.331     0.307
   5   3p3/2  1/2  -2   4      -1.65988164          968.705     0.359
   5   3p1/2  1/2   1   4      -1.70868108         5228.627    -0.359
   5   3p3/2  3/2  -2   3      -1.65941647         2976.806     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.348
                                      (S)             2.364
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001053

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.07015664     -2023738.148    -0.991
   6   1s1/2  1/2  -1   2    -392.07012200      2023738.342     0.991
                                                      0.194    -0.000

   6   2s1/2 -1/2  -1   7     -43.02131228      -180167.213    -0.998
   6   2s1/2  1/2  -1   3     -43.02032450       180172.473     0.998
                                                      5.259    -0.000

   6   2p3/2 -3/2  -2   9     -35.62589005       -30278.207    -0.998
   6   2p3/2 -1/2  -2   3     -35.62562698       -10105.730    -0.331
   6   2p1/2 -1/2   1   5     -36.14570782       -53005.499     0.330
   6   2p3/2  1/2  -2   3     -35.62536417        10080.095     0.334
   6   2p1/2  1/2   1   3     -36.14596545        53030.234    -0.333
   6   2p3/2  3/2  -2   3     -35.62510162        30279.096     0.998
                                                     -0.011    -0.000

   6   3s1/2 -1/2  -1  10      -3.95835452       -25429.189    -1.000
   6   3s1/2  1/2  -1   3      -3.95578316        25427.693     1.000
                                                     -1.496     0.000

   6   3p3/2 -3/2  -2  14      -2.03917973        -3608.615    -1.000
   6   3p3/2 -1/2  -2   4      -2.03831366        -1246.934    -0.296
   6   3p1/2 -1/2   1   5      -2.09913041        -6293.629     0.296
   6   3p3/2  1/2  -2   4      -2.03747163         1163.672     0.369
   6   3p1/2  1/2   1   4      -2.09997457         6377.219    -0.369
   6   3p3/2  3/2  -2   3      -2.03665175         3608.280     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      3.938
                                      (S)             3.957
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000693

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.24273110     -2312174.334    -0.990
   7   1s1/2  1/2  -1   2    -430.24279901      2312172.116     0.990
                                                     -2.218     0.000

   7   2s1/2 -1/2  -1   7     -48.07179830      -209169.514    -0.998
   7   2s1/2  1/2  -1   3     -48.08490288       209096.709     0.998
                                                    -72.805     0.000

   7   2p3/2 -3/2  -2   9     -40.12905714       -35197.848    -0.998
   7   2p3/2 -1/2  -2   4     -40.13244453       -11574.959    -0.347
   7   2p1/2 -1/2   1   5     -40.76959760       -62041.444     0.346
   7   2p3/2  1/2  -2   3     -40.13586745        11893.767     0.318
   7   2p1/2  1/2   1   3     -40.76625026        61735.122    -0.317
   7   2p3/2  3/2  -2   3     -40.13932707        35185.549     0.998
                                                      0.186     0.000

   7   3s1/2 -1/2  -1  11      -4.48820700       -29960.511    -1.000
   7   3s1/2  1/2  -1   3      -4.51908022        29991.026     1.000
                                                     30.516    -0.000

   7   3p3/2 -3/2  -2  14      -2.38069305        -4288.641    -1.000
   7   3p3/2 -1/2  -2   4      -2.38844881        -1184.815    -0.609
   7   3p1/2 -1/2   1   5      -2.47986595        -7825.003     0.609
   7   3p3/2  1/2  -2   4      -2.39783304         2173.500    -0.062
   7   3p1/2  1/2   1   4      -2.47043765         6829.421     0.062
   7   3p3/2  3/2  -2   3      -2.41073502         4295.547     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -44.312
                                      (S)           -44.507
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002671


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359447871
                  INT       -0.0359447871     RAT   1.0000000000
 IT   1  spin     DNS       -0.0009047042
                  INT       -0.0009047042     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000240823
                  INT        0.0000240823     RAT   1.0000000000
 IT   2  charge   DNS       -0.0053979385
                  INT       -0.0053979385     RAT   1.0000000000
 IT   2  spin     DNS       -0.0045179098
                  INT       -0.0045179098     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002761027
                  INT       -0.0002761027     RAT   1.0000000000
 IT   3  charge   DNS        0.0108547452
                  INT        0.0108547452     RAT   1.0000000000
 IT   3  spin     DNS       -0.0080095590
                  INT       -0.0080095590     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000900253
                  INT        0.0000900253     RAT   1.0000000000
 IT   4  charge   DNS        0.0121853786
                  INT        0.0121853786     RAT   1.0000000000
 IT   4  spin     DNS       -0.0097209048
                  INT       -0.0097209048     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002454450
                  INT        0.0002454450     RAT   1.0000000000
 IT   5  charge   DNS       -0.0628500200
                  INT       -0.0628500200     RAT   1.0000000000
 IT   5  spin     DNS       -0.0045654837
                  INT       -0.0045654837     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001012243
                  INT       -0.0001012243     RAT   1.0000000000
 IT   6  charge   DNS       -0.0670325837
                  INT       -0.0670325837     RAT   1.0000000000
 IT   6  spin     DNS       -0.0058401627
                  INT       -0.0058401627     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002370214
                  INT       -0.0002370214     RAT   1.0000000000
 IT   7  charge   DNS       -0.0574011671
                  INT       -0.0574011671     RAT   1.0000000000
 IT   7  spin     DNS        0.0048880316
                  INT        0.0048880316     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016616355
                  INT       -0.0016616355     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200175827
 <SCF>:     TOTDOSEF    25.7963940688  TOTDOSEFX   25.7963940688

 <CHRDNS>:  TOTNOS       9.0200175827  DQ           0.0000175827
 <CHRDNS>:  TOTDOS      25.7963940688  TOTDOSX     25.7963940688


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001758 els.
 E_F CORRECTION     -0.00000068
 NEW FERMI ENERGY    0.70256298


  33 E= 0.7026 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0843   1.0516    0.0048  -0.0015  -0.00000  0.00000    -4.10 s      0.13
  p    1.2609   1.5294    0.0381  -0.0066   0.00100 -0.00002     0.03 ns     0.00
  d    1.3312   0.3139    0.1013   0.0014  -0.00286 -0.00003    -0.01 cor    0.13
  f    0.3664   0.0598    0.0199   0.0006  -0.00051  0.00003   -0.01
 sum   3.0428   2.9548    0.1641  -0.0062  -0.00238 -0.00002    -4.10 v+c   -3.96
 E_band         1.28527301 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1076   0.5625    0.0027  -0.0019  -0.00000  0.00000    -9.58 s      1.96
  p    1.9896   0.6511   -0.1114  -0.0029   0.00045 -0.00009    -0.09 ns    -0.02
  d   16.4093   2.6120   -1.6113  -0.0297   0.12373 -0.00099    -0.11 cor    1.94
  f    0.3577   0.0668    0.0187   0.0005  -0.00018  0.00004   -0.01
 sum  18.8642   3.8923   -1.7012  -0.0340   0.12400 -0.00104    -9.79 v+c   -7.85
 E_band         2.24208710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1041   0.6065    0.0031  -0.0022  -0.00000  0.00000   -11.02 s      4.22
  p    1.8369   0.7179   -0.0788  -0.0040   0.00067 -0.00008    -0.05 ns    -0.02
  d   14.0733   3.5939   -0.6208  -0.0629   0.07383  0.00053     0.37 cor    4.20
  f    0.3473   0.0635    0.0183   0.0005  -0.00021  0.00004   -0.01
 sum  16.3616   4.9818   -0.6782  -0.0685   0.07430  0.00049   -10.71 v+c   -6.51
 E_band         2.88729215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1034   0.6418    0.0028   0.0012  -0.00000 -0.00000     9.36 s    -29.12
  p    1.7799   0.7627   -0.0729   0.0011   0.00089 -0.00012    -0.14 ns     0.14
  d   12.0714   4.5913   -0.8290   0.1536   0.09253 -0.00133    -1.11 cor  -28.98
  f    0.3363   0.0607    0.0187   0.0006  -0.00016  0.00004   -0.01
 sum  14.2911   6.0564   -0.8804   0.1565   0.09326 -0.00140     8.10 v+c  -20.88
 E_band         3.50850117 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1884   0.5488    0.0144  -0.0015  -0.00000  0.00000    -7.00 s      2.36
  p    1.4201   0.7397   -0.0381  -0.0029  -0.00073 -0.00002    -0.00 ns    -0.02
  d   10.0965   2.5891    0.2213  -0.0302  -0.01267 -0.00052    -0.03 cor    2.35
  f    0.2910   0.0696   -0.0059   0.0003  -0.00111 -0.00001   -0.00
 sum  11.9960   3.9472    0.1916  -0.0343  -0.01451 -0.00056    -7.04 v+c   -4.69
 E_band         2.15173582 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1940   0.5887    0.0154  -0.0017  -0.00000  0.00000    -8.19 s      3.96
  p    1.3708   0.7956   -0.0257  -0.0035  -0.00072 -0.00002     0.01 ns    -0.02
  d   15.7981   3.5852    0.7248  -0.0535  -0.02829 -0.00032     0.07 cor    3.94
  f    0.2791   0.0666   -0.0059   0.0002  -0.00107 -0.00001   -0.00
 sum  17.6420   5.0361    0.7085  -0.0584  -0.03008 -0.00035    -8.11 v+c   -4.17
 E_band         2.79226876 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7026 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2013   0.6171    0.0162   0.0033  -0.00000 -0.00000    19.64 s    -44.51
  p    1.3694   0.8266   -0.0263   0.0038  -0.00063 -0.00007    -0.12 ns     0.20
  d   22.9143   4.6081    3.0962   0.3979   0.12274 -0.00787    -4.77 cor  -44.31
  f    0.2679   0.0637   -0.0052   0.0004  -0.00104 -0.00001   -0.02
 sum  24.7529   6.1156    3.0810   0.4055   0.12107 -0.00794    14.74 v+c  -29.58
 E_band         3.44435835 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.7964   9.0200             0.0860           -0.00252
 E_band         4.88851589 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.954761045406174     
 <SCF>:   QEL    21.892341970866035     
 <SCF>:   QEL    22.981827654169496     
 <SCF>:   QEL    24.056424852379060     
 <SCF>:   QEL    21.947215166522160     
 <SCF>:   QEL    23.036128829919924     
 <SCF>:   QEL    24.115558135383313     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95476  -0.04524  -0.00000    1  -0.01261   0.00883
       2   721  22  21.89234  -0.10766   0.00000    1  -0.01261   0.00883
       3   721  23  22.98183  -0.01817  -0.00000    1  -0.01261   0.00883
       4   721  24  24.05642   0.05642   0.00000    1  -0.01261   0.00883
       5   721  22  21.94722  -0.05278   0.00000    2   0.01261  -0.00883
       6   721  23  23.03613   0.03613  -0.00000    2   0.01261  -0.00883
       7   721  24  24.11556   0.11556   0.00000    2   0.01261  -0.00883

     total energy       -3094.24277060

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751224
 *******************************************************************************

     rms-error for type  1:  V =  2.1897D-02     B =  2.5313D-04
     rms-error for type  2:  V =  8.6457D-03     B =  2.9236D-03
     rms-error for type  3:  V =  2.1873D-02     B =  4.3253D-03
     rms-error for type  4:  V =  2.9217D-02     B =  2.3722D-02
     rms-error for type  5:  V =  7.1114D-03     B =  2.2434D-03
     rms-error for type  6:  V =  9.4969D-03     B =  3.1425D-03
     rms-error for type  7:  V =  1.2058D-02     B =  1.1152D-02
     iter.  17     average:  V =  2.9217D-02     B =  2.3722D-02

     execution time for last iteration        14.663 sec


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


 *******************************************************************************
  17 ERR 0.292E-01 0.237E-01 EF  0.70256 -0.00000 D  25.796 M   0.0860  -0.0025
     ETOT      -3094.24277060    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.629

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.384842     2     2    core     -
          Al     1  13   2  s  1/2      -6.743268     2     4    core     -
          Al     1  13   2  p  1/2      -3.986996
          Al     1  13   2  p  3/2      -3.954667     6    10    core     -

          Ti     2  22   1  s  1/2    -355.623858     2     2    core     -
          Ti     2  22   2  s  1/2     -38.128269     2     4    core     -
          Ti     2  22   2  p  1/2     -31.684929
          Ti     2  22   2  p  3/2     -31.261876     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361103     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677501
          Ti     2  22   3  p  3/2      -1.629412     6    18    core     -

          V      3  23   1  s  1/2    -392.038837     2     2    core     -
          V      3  23   2  s  1/2     -42.987859     2     4    core     -
          V      3  23   2  p  1/2     -36.113101
          V      3  23   2  p  3/2     -35.592747     6    10    core     -
          V      3  23   3  s  1/2      -3.927838     2    12    core     -
          V      3  23   3  p  1/2      -2.071742
          V      3  23   3  p  3/2      -2.010292     6    18    core     -

          Cr     4  24   1  s  1/2    -430.225211     2     2    core     -
          Cr     4  24   2  s  1/2     -48.061857     2     4    core     -
          Cr     4  24   2  p  1/2     -40.751342
          Cr     4  24   2  p  3/2     -40.117651     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487470     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457093
          Cr     4  24   3  p  3/2      -2.380311     6    18    core     -

          Ti     5  22   1  s  1/2    -355.660216     2     2    core     -
          Ti     5  22   2  s  1/2     -38.168600     2     4    core     -
          Ti     5  22   2  p  1/2     -31.724808
          Ti     5  22   2  p  3/2     -31.301781     6    10    core     -
          Ti     5  22   3  s  1/2      -3.394399     2    12    core     -
          Ti     5  22   3  p  1/2      -1.708579
          Ti     5  22   3  p  3/2      -1.660273     6    18    core     -

          V      6  23   1  s  1/2    -392.069153     2     2    core     -
          V      6  23   2  s  1/2     -43.020397     2     4    core     -
          V      6  23   2  p  1/2     -36.145338
          V      6  23   2  p  3/2     -35.625003     6    10    core     -
          V      6  23   3  s  1/2      -3.957173     2    12    core     -
          V      6  23   3  p  1/2      -2.099634
          V      6  23   3  p  3/2      -2.038023     6    18    core     -

          Cr     7  24   1  s  1/2    -430.240628     2     2    core     -
          Cr     7  24   2  s  1/2     -48.077183     2     4    core     -
          Cr     7  24   2  p  1/2     -40.766585
          Cr     7  24   2  p  3/2     -40.132900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.503732     2    12    core     -
          Cr     7  24   3  p  1/2      -2.472674
          Cr     7  24   3  p  3/2      -2.395816     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38488214      -345271.555    -0.997
   1   1s1/2  1/2  -1   2    -109.38480098       345271.703     0.997
                                                      0.148    -0.000

   1   2s1/2 -1/2  -1  12      -6.74331700       -23339.194    -1.000
   1   2s1/2  1/2  -1   3      -6.74321942        23339.181     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95472573        -3544.452    -1.000
   1   2p3/2 -1/2  -2   4      -3.95468618        -1185.124    -0.330
   1   2p1/2 -1/2   1   5      -3.98697589        -6002.569     0.330
   1   2p3/2  1/2  -2   3      -3.95464671         1177.886     0.336
   1   2p1/2  1/2   1   3      -3.98701534         6009.793    -0.336
   1   2p3/2  3/2  -2   3      -3.95460735         3544.466     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    -355.62387572     -1761361.404    -0.992
   2   1s1/2  1/2  -1   2    -355.62383965      1761361.493     0.992
                                                      0.089    -0.000

   2   2s1/2 -1/2  -1   8     -38.12848383      -154140.988    -0.999
   2   2s1/2  1/2  -1   3     -38.12805472       154143.148     0.999
                                                      2.159    -0.000

   2   2p3/2 -3/2  -2  10     -31.26205189       -25849.119    -0.998
   2   2p3/2 -1/2  -2   3     -31.26193466        -8622.440    -0.332
   2   2p1/2 -1/2   1   5     -31.68487120       -45067.191     0.331
   2   2p3/2  1/2  -2   3     -31.26181749         8610.442     0.334
   2   2p1/2  1/2   1   3     -31.68498637        45078.820    -0.333
   2   2p3/2  3/2  -2   3     -31.26170038        25849.484     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36173177       -21222.929    -1.000
   2   3s1/2  1/2  -1   3      -3.36047349        21222.712     1.000
                                                     -0.217     0.000

   2   3p3/2 -3/2  -2  14      -1.63003946        -2966.257    -1.000
   2   3p3/2 -1/2  -2   4      -1.62961415        -1011.287    -0.310
   2   3p1/2 -1/2   1   5      -1.67729884        -5164.429     0.310
   2   3p3/2  1/2  -2   4      -1.62919630          967.849     0.356
   2   3p1/2  1/2   1   4      -1.67771704         5207.897    -0.356
   2   3p3/2  3/2  -2   3      -1.62878553         2966.214     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.015
                                      (S)             2.031
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001183

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.03885826     -2023739.121    -0.991
   3   1s1/2  1/2  -1   2    -392.03881491      2023739.337     0.991
                                                      0.216    -0.000

   3   2s1/2 -1/2  -1   7     -42.98839640      -180169.533    -0.998
   3   2s1/2  1/2  -1   3     -42.98732217       180175.231     0.998
                                                      5.697    -0.000

   3   2p3/2 -3/2  -2   9     -35.59317648       -30278.858    -0.998
   3   2p3/2 -1/2  -2   3     -35.59288975       -10107.116    -0.331
   3   2p1/2 -1/2   1   5     -36.11296078       -53005.587     0.330
   3   2p3/2  1/2  -2   3     -35.59260332        10079.177     0.334
   3   2p1/2  1/2   1   3     -36.11324161        53032.551    -0.333
   3   2p3/2  3/2  -2   3     -35.59231721        30279.820     0.998
                                                     -0.012    -0.000

   3   3s1/2 -1/2  -1  10      -3.92924510       -25397.592    -1.000
   3   3s1/2  1/2  -1   3      -3.92642996        25396.050     1.000
                                                     -1.543     0.000

   3   3p3/2 -3/2  -2  14      -2.01167787        -3600.773    -1.000
   3   3p3/2 -1/2  -2   4      -2.01072597        -1248.862    -0.292
   3   3p1/2 -1/2   1   5      -2.07130728        -6275.772     0.292
   3   3p3/2  1/2  -2   4      -2.00980313         1157.534     0.372
   3   3p1/2  1/2   1   4      -2.07223233         6367.430    -0.372
   3   3p3/2  3/2  -2   3      -2.00890685         3600.430     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.347
                                      (S)             4.371
  *********************************************************


          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    -430.22520486     -2312170.420    -0.990
   4   1s1/2  1/2  -1   2    -430.22521660      2312169.087     0.990
                                                     -1.333     0.000

   4   2s1/2 -1/2  -1   7     -48.05768680      -209156.282    -0.998
   4   2s1/2  1/2  -1   3     -48.06602797       209109.661     0.998
                                                    -46.621     0.000

   4   2p3/2 -3/2  -2   9     -40.11438908       -35195.445    -0.998
   4   2p3/2 -1/2  -2   4     -40.11654937       -11630.777    -0.342
   4   2p1/2 -1/2   1   5     -40.75242014       -61987.456     0.341
   4   2p3/2  1/2  -2   3     -40.11872409        11833.294     0.324
   4   2p1/2  1/2   1   3     -40.75029385        61792.933    -0.323
   4   2p3/2  3/2  -2   3     -40.12091353        35187.570     0.998
                                                      0.119     0.000

   4   3s1/2 -1/2  -1  11      -4.47763061       -29953.847    -1.000
   4   3s1/2  1/2  -1   3      -4.49730912        29973.779     1.000
                                                     19.932    -0.000

   4   3p3/2 -3/2  -2  13      -2.37074694        -4286.349    -1.000
   4   3p3/2 -1/2  -2   4      -2.37615278        -1227.957    -0.526
   4   3p1/2 -1/2   1   5      -2.46126637        -7773.659     0.526
   4   3p3/2  1/2  -2   4      -2.38235777         1843.039     0.088
   4   3p1/2  1/2   1   4      -2.45503248         7154.067    -0.088
   4   3p3/2  3/2  -2   3      -2.38987499         4290.870     1.000
                                                      0.011    -0.000

  ---------------------------------------------------------
                                                    -27.892
                                      (S)           -28.023
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002255

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.66023029     -1761357.334    -0.992
   5   1s1/2  1/2  -1   2    -355.66020157      1761357.434     0.992
                                                      0.100    -0.000

   5   2s1/2 -1/2  -1   8     -38.16884771      -154136.578    -0.999
   5   2s1/2  1/2  -1   3     -38.16835295       154139.131     0.999
                                                      2.553    -0.000

   5   2p3/2 -3/2  -2  10     -31.30198150       -25847.767    -0.998
   5   2p3/2 -1/2  -2   3     -31.30184764        -8622.852    -0.332
   5   2p1/2 -1/2   1   5     -31.72474258       -45064.053     0.331
   5   2p3/2  1/2  -2   3     -31.30171387         8609.156     0.334
   5   2p1/2  1/2   1   3     -31.72487397        45077.313    -0.333
   5   2p3/2  3/2  -2   3     -31.30158018        25848.200     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39512525       -21268.209    -1.000
   5   3s1/2  1/2  -1   3      -3.39367260        21267.960     1.000
                                                     -0.249     0.000

   5   3p3/2 -3/2  -2  15      -1.66099640        -2976.840    -1.000
   5   3p3/2 -1/2  -2   4      -1.66050465        -1018.382    -0.306
   5   3p1/2 -1/2   1   5      -1.70834781        -5178.856     0.306
   5   3p3/2  1/2  -2   4      -1.66002281          968.336     0.359
   5   3p1/2  1/2   1   4      -1.70883008         5228.947    -0.359
   5   3p3/2  3/2  -2   3      -1.65955031         2976.783     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.387
                                      (S)             2.403
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001070

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06916997     -2023737.588    -0.991
   6   1s1/2  1/2  -1   2    -392.06913546      2023737.786     0.991
                                                      0.198    -0.000

   6   2s1/2 -1/2  -1   7     -43.02090293      -180165.940    -0.998
   6   2s1/2  1/2  -1   3     -43.01989048       180171.337     0.998
                                                      5.397    -0.000

   6   2p3/2 -3/2  -2   9     -35.62540671       -30277.919    -0.998
   6   2p3/2 -1/2  -2   3     -35.62513717       -10105.954    -0.331
   6   2p1/2 -1/2   1   5     -36.14520635       -53004.714     0.330
   6   2p3/2  1/2  -2   3     -35.62486791        10079.689     0.334
   6   2p1/2  1/2   1   3     -36.14547030        53030.054    -0.333
   6   2p3/2  3/2  -2   3     -35.62459892        30278.831     0.998
                                                     -0.012    -0.000

   6   3s1/2 -1/2  -1  10      -3.95849019       -25428.503    -1.000
   6   3s1/2  1/2  -1   3      -3.95585537        25426.960     1.000
                                                     -1.543     0.000

   6   3p3/2 -3/2  -2  14      -2.03931795        -3608.501    -1.000
   6   3p3/2 -1/2  -2   4      -2.03843003        -1248.041    -0.295
   6   3p1/2 -1/2   1   5      -2.09922627        -6292.264     0.295
   6   3p3/2  1/2  -2   4      -2.03756737         1162.733     0.370
   6   3p1/2  1/2   1   4      -2.10009113         6377.910    -0.370
   6   3p3/2  3/2  -2   3      -2.03672794         3608.155     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.031
                                      (S)             4.051
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000709

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.24059575     -2312173.111    -0.990
   7   1s1/2  1/2  -1   2    -430.24066091      2312170.915     0.990
                                                     -2.196     0.000

   7   2s1/2 -1/2  -1   7     -48.07067110      -209166.847    -0.998
   7   2s1/2  1/2  -1   3     -48.08369641       209094.459     0.998
                                                    -72.388     0.000

   7   2p3/2 -3/2  -2   9     -40.12779700       -35197.286    -0.998
   7   2p3/2 -1/2  -2   4     -40.13116377       -11575.718    -0.347
   7   2p1/2 -1/2   1   5     -40.76828465       -62039.630     0.346
   7   2p3/2  1/2  -2   3     -40.13456565        11892.564     0.318
   7   2p1/2  1/2   1   3     -40.76495792        61735.197    -0.317
   7   2p3/2  3/2  -2   3     -40.13800377        35185.057     0.998
                                                      0.185     0.000

   7   3s1/2 -1/2  -1  11      -4.48839608       -29958.573    -1.000
   7   3s1/2  1/2  -1   3      -4.51906901        29989.014     1.000
                                                     30.441    -0.000

   7   3p3/2 -3/2  -2  14      -2.38089488        -4288.302    -1.000
   7   3p3/2 -1/2  -2   4      -2.38861171        -1185.177    -0.608
   7   3p1/2 -1/2   1   5      -2.47990179        -7823.896     0.608
   7   3p3/2  1/2  -2   4      -2.39794143         2166.934    -0.059
   7   3p1/2  1/2   1   4      -2.47052811         6835.259     0.059
   7   3p3/2  3/2  -2   3      -2.41073845         4295.191     1.000
                                                      0.009    -0.000

  ---------------------------------------------------------
                                                    -43.949
                                      (S)           -44.143
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002649


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359825155
                  INT       -0.0359825155     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008671386
                  INT       -0.0008671386     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000240296
                  INT        0.0000240296     RAT   1.0000000000
 IT   2  charge   DNS       -0.0051969756
                  INT       -0.0051969756     RAT   1.0000000000
 IT   2  spin     DNS       -0.0046662658
                  INT       -0.0046662658     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002575463
                  INT       -0.0002575463     RAT   1.0000000000
 IT   3  charge   DNS        0.0107917096
                  INT        0.0107917096     RAT   1.0000000000
 IT   3  spin     DNS       -0.0079922737
                  INT       -0.0079922737     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000938476
                  INT        0.0000938476     RAT   1.0000000000
 IT   4  charge   DNS        0.0120172287
                  INT        0.0120172287     RAT   1.0000000000
 IT   4  spin     DNS       -0.0095746579
                  INT       -0.0095746579     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002394102
                  INT        0.0002394102     RAT   1.0000000000
 IT   5  charge   DNS       -0.0629781426
                  INT       -0.0629781426     RAT   1.0000000000
 IT   5  spin     DNS       -0.0044362845
                  INT       -0.0044362845     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0001016723
                  INT       -0.0001016723     RAT   1.0000000000
 IT   6  charge   DNS       -0.0672272179
                  INT       -0.0672272179     RAT   1.0000000000
 IT   6  spin     DNS       -0.0056099305
                  INT       -0.0056099305     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002398496
                  INT       -0.0002398496     RAT   1.0000000000
 IT   7  charge   DNS       -0.0576220908
                  INT       -0.0576220908     RAT   1.0000000000
 IT   7  spin     DNS        0.0051778116
                  INT        0.0051778116     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016608639
                  INT       -0.0016608639     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0224914991
 <SCF>:     TOTDOSEF    25.7591395884  TOTDOSEFX   25.7591395884

 <CHRDNS>:  TOTNOS       9.0224914991  DQ           0.0024914991
 <CHRDNS>:  TOTDOS      25.7591395884  TOTDOSX     25.7591395884


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00249150 els.
 E_F CORRECTION     -0.00009672
 NEW FERMI ENERGY    0.70246626


  33 E= 0.7025 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0842   1.0515    0.0049  -0.0015  -0.00000  0.00000    -4.01 s      0.13
  p    1.2589   1.5291    0.0404  -0.0065   0.00101 -0.00002     0.03 ns     0.00
  d    1.3317   0.3138    0.1016   0.0014  -0.00286 -0.00003    -0.01 cor    0.14
  f    0.3664   0.0598    0.0201   0.0006  -0.00053  0.00003   -0.01
 sum   3.0412   2.9543    0.1670  -0.0060  -0.00239 -0.00002    -4.01 v+c   -3.87
 E_band         1.28491789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1073   0.5626    0.0030  -0.0019  -0.00000  0.00000    -9.45 s      2.03
  p    1.9816   0.6510   -0.1033  -0.0029   0.00044 -0.00009    -0.09 ns    -0.02
  d   16.3527   2.6137   -1.5812  -0.0301   0.12274 -0.00094    -0.10 cor    2.01
  f    0.3578   0.0668    0.0189   0.0005  -0.00020  0.00004   -0.01
 sum  18.7993   3.8940   -1.6626  -0.0344   0.12298 -0.00100    -9.65 v+c   -7.64
 E_band         2.24279513 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1038   0.6066    0.0033  -0.0022  -0.00000  0.00000   -10.94 s      4.37
  p    1.8299   0.7178   -0.0717  -0.0040   0.00066 -0.00008    -0.05 ns    -0.02
  d   14.0146   3.5946   -0.5829  -0.0635   0.07153  0.00055     0.38 cor    4.35
  f    0.3474   0.0635    0.0184   0.0005  -0.00023  0.00004   -0.01
 sum  16.2957   4.9825   -0.6329  -0.0691   0.07196  0.00051   -10.62 v+c   -6.27
 E_band         2.88723549 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1031   0.6418    0.0030   0.0011  -0.00000 -0.00000     8.85 s    -28.02
  p    1.7733   0.7627   -0.0659   0.0010   0.00086 -0.00011    -0.14 ns     0.13
  d   12.0191   4.5918   -0.7702   0.1469   0.08934 -0.00127    -1.06 cor  -27.89
  f    0.3364   0.0607    0.0189   0.0006  -0.00018  0.00004   -0.01
 sum  14.2319   6.0569   -0.8143   0.1496   0.09002 -0.00134     7.64 v+c  -20.25
 E_band         3.50825646 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1882   0.5487    0.0146  -0.0014  -0.00000  0.00000    -6.86 s      2.40
  p    1.4152   0.7396   -0.0332  -0.0029  -0.00075 -0.00002     0.00 ns    -0.02
  d   10.0889   2.5893    0.2386  -0.0297  -0.01304 -0.00050    -0.02 cor    2.39
  f    0.2903   0.0696   -0.0052   0.0002  -0.00106 -0.00001   -0.00
 sum  11.9827   3.9472    0.2147  -0.0338  -0.01485 -0.00054    -6.89 v+c   -4.51
 E_band         2.15143207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1939   0.5887    0.0156  -0.0017  -0.00000  0.00000    -8.06 s      4.05
  p    1.3663   0.7955   -0.0212  -0.0034  -0.00074 -0.00002     0.02 ns    -0.02
  d   15.8003   3.5853    0.7360  -0.0530  -0.02788 -0.00030     0.08 cor    4.03
  f    0.2784   0.0666   -0.0053   0.0002  -0.00103 -0.00001   -0.00
 sum  17.6390   5.0361    0.7251  -0.0579  -0.02965 -0.00033    -7.97 v+c   -3.94
 E_band         2.79180792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7025 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2012   0.6170    0.0164   0.0033  -0.00000 -0.00000    19.60 s    -44.14
  p    1.3650   0.8264   -0.0219   0.0038  -0.00065 -0.00007    -0.12 ns     0.19
  d   22.9271   4.6081    3.0891   0.3965   0.12475 -0.00781    -4.74 cor  -43.95
  f    0.2673   0.0637   -0.0045   0.0004  -0.00100 -0.00001   -0.02
 sum  24.7607   6.1152    3.0791   0.4039   0.12310 -0.00789    14.71 v+c  -29.24
 E_band         3.44367946 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.7591   9.0200             0.0840           -0.00247
 E_band         4.88783548 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.954307134792195     
 <SCF>:   QEL    21.894049779743206     
 <SCF>:   QEL    22.982531534376403     
 <SCF>:   QEL    24.056947954970866     
 <SCF>:   QEL    21.947204312309029     
 <SCF>:   QEL    23.036080548438409     
 <SCF>:   QEL    24.115232658370200     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95431  -0.04569  -0.00000    1  -0.01251   0.00877
       2   721  22  21.89405  -0.10595  -0.00000    1  -0.01251   0.00877
       3   721  23  22.98253  -0.01747   0.00000    1  -0.01251   0.00877
       4   721  24  24.05695   0.05695  -0.00000    1  -0.01251   0.00877
       5   721  22  21.94720  -0.05280   0.00000    2   0.01251  -0.00877
       6   721  23  23.03608   0.03608  -0.00000    2   0.01251  -0.00877
       7   721  24  24.11523   0.11523   0.00000    2   0.01251  -0.00877

     total energy       -3094.24278615

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751204
 *******************************************************************************

     rms-error for type  1:  V =  1.8985D-02     B =  1.4629D-04
     rms-error for type  2:  V =  1.3766D-02     B =  2.8011D-03
     rms-error for type  3:  V =  1.2567D-02     B =  4.0887D-03
     rms-error for type  4:  V =  2.2439D-02     B =  2.2783D-02
     rms-error for type  5:  V =  7.6873D-03     B =  1.9891D-03
     rms-error for type  6:  V =  8.3355D-03     B =  2.8115D-03
     rms-error for type  7:  V =  1.0078D-02     B =  1.0520D-02
     iter.  18     average:  V =  2.2439D-02     B =  2.2783D-02

     execution time for last iteration        14.657 sec


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


 *******************************************************************************
  18 ERR 0.224E-01 0.228E-01 EF  0.70247 -0.00010 D  25.759 M   0.0840  -0.0025
     ETOT      -3094.24278615    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.629

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385004     2     2    core     -
          Al     1  13   2  s  1/2      -6.743903     2     4    core     -
          Al     1  13   2  p  1/2      -3.987580
          Al     1  13   2  p  3/2      -3.955252     6    10    core     -

          Ti     2  22   1  s  1/2    -355.622979     2     2    core     -
          Ti     2  22   2  s  1/2     -38.127921     2     4    core     -
          Ti     2  22   2  p  1/2     -31.684513
          Ti     2  22   2  p  3/2     -31.261465     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361150     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677544
          Ti     2  22   3  p  3/2      -1.629457     6    18    core     -

          V      3  23   1  s  1/2    -392.037616     2     2    core     -
          V      3  23   2  s  1/2     -42.987256     2     4    core     -
          V      3  23   2  p  1/2     -36.112415
          V      3  23   2  p  3/2     -35.592066     6    10    core     -
          V      3  23   3  s  1/2      -3.927856     2    12    core     -
          V      3  23   3  p  1/2      -2.071767
          V      3  23   3  p  3/2      -2.010320     6    18    core     -

          Cr     4  24   1  s  1/2    -430.222904     2     2    core     -
          Cr     4  24   2  s  1/2     -48.060537     2     4    core     -
          Cr     4  24   2  p  1/2     -40.749884
          Cr     4  24   2  p  3/2     -40.116203     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487470     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457108
          Cr     4  24   3  p  3/2      -2.380333     6    18    core     -

          Ti     5  22   1  s  1/2    -355.659519     2     2    core     -
          Ti     5  22   2  s  1/2     -38.168341     2     4    core     -
          Ti     5  22   2  p  1/2     -31.724492
          Ti     5  22   2  p  3/2     -31.301469     6    10    core     -
          Ti     5  22   3  s  1/2      -3.394461     2    12    core     -
          Ti     5  22   3  p  1/2      -1.708637
          Ti     5  22   3  p  3/2      -1.660332     6    18    core     -

          V      6  23   1  s  1/2    -392.068256     2     2    core     -
          V      6  23   2  s  1/2     -43.019972     2     4    core     -
          V      6  23   2  p  1/2     -36.144849
          V      6  23   2  p  3/2     -35.624518     6    10    core     -
          V      6  23   3  s  1/2      -3.957201     2    12    core     -
          V      6  23   3  p  1/2      -2.099666
          V      6  23   3  p  3/2      -2.038057     6    18    core     -

          Cr     7  24   1  s  1/2    -430.238749     2     2    core     -
          Cr     7  24   2  s  1/2     -48.076131     2     4    core     -
          Cr     7  24   2  p  1/2     -40.765417
          Cr     7  24   2  p  3/2     -40.131741     6    10    core     -
          Cr     7  24   3  s  1/2      -4.503760     2    12    core     -
          Cr     7  24   3  p  1/2      -2.472710
          Cr     7  24   3  p  3/2      -2.395857     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38504447      -345271.451    -0.997
   1   1s1/2  1/2  -1   2    -109.38496308       345271.600     0.997
                                                      0.148    -0.000

   1   2s1/2 -1/2  -1  12      -6.74395220       -23338.941    -1.000
   1   2s1/2  1/2  -1   3      -6.74385441        23338.928     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95531162        -3544.383    -1.000
   1   2p3/2 -1/2  -2   4      -3.95527195        -1185.111    -0.330
   1   2p1/2 -1/2   1   5      -3.98756081        -6002.441     0.330
   1   2p3/2  1/2  -2   3      -3.95523239         1177.854     0.336
   1   2p1/2  1/2   1   3      -3.98760036         6009.684    -0.336
   1   2p3/2  3/2  -2   3      -3.95519292         3544.397     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    -355.62299734     -1761360.836    -0.992
   2   1s1/2  1/2  -1   2    -355.62296116      1761360.926     0.992
                                                      0.091    -0.000

   2   2s1/2 -1/2  -1   8     -38.12814153      -154139.928    -0.999
   2   2s1/2  1/2  -1   3     -38.12770098       154142.150     0.999
                                                      2.222    -0.000

   2   2p3/2 -3/2  -2  10     -31.26164536       -25848.874    -0.998
   2   2p3/2 -1/2  -2   3     -31.26152509        -8622.516    -0.332
   2   2p1/2 -1/2   1   5     -31.68445424       -45066.624     0.331
   2   2p3/2  1/2  -2   3     -31.26140488         8610.207     0.334
   2   2p1/2  1/2   1   3     -31.68457238        45078.553    -0.333
   2   2p3/2  3/2  -2   3     -31.26128475        25849.249     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36179641       -21222.619    -1.000
   2   3s1/2  1/2  -1   3      -3.36050435        21222.396     1.000
                                                     -0.223     0.000

   2   3p3/2 -3/2  -2  14      -1.63010067        -2966.214    -1.000
   2   3p3/2 -1/2  -2   4      -1.62966378        -1011.898    -0.309
   2   3p1/2 -1/2   1   5      -1.67733731        -5163.722     0.309
   2   3p3/2  1/2  -2   4      -1.62923476          967.298     0.357
   2   3p1/2  1/2   1   4      -1.67776669         5208.354    -0.357
   2   3p3/2  3/2  -2   3      -1.62881320         2966.169     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.072
                                      (S)             2.089
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001213

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.03763821     -2023738.452    -0.991
   3   1s1/2  1/2  -1   2    -392.03759473      2023738.672     0.991
                                                      0.221    -0.000

   3   2s1/2 -1/2  -1   7     -42.98780879      -180168.084    -0.998
   3   2s1/2  1/2  -1   3     -42.98670340       180173.953     0.998
                                                      5.869    -0.000

   3   2p3/2 -3/2  -2   9     -35.59250836       -30278.537    -0.998
   3   2p3/2 -1/2  -2   3     -35.59221343       -10107.415    -0.331
   3   2p1/2 -1/2   1   5     -36.11227055       -53004.668     0.330
   3   2p3/2  1/2  -2   3     -35.59191883        10078.678     0.334
   3   2p1/2  1/2   1   3     -36.11255938        53032.401    -0.333
   3   2p3/2  3/2  -2   3     -35.59162455        30279.528     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.92930406       -25396.714    -1.000
   3   3s1/2  1/2  -1   3      -3.92640857        25395.117     1.000
                                                     -1.597     0.000

   3   3p3/2 -3/2  -2  14      -2.01174530        -3600.615    -1.000
   3   3p3/2 -1/2  -2   4      -2.01076554        -1250.278    -0.291
   3   3p1/2 -1/2   1   5      -2.07132095        -6274.005     0.291
   3   3p3/2  1/2  -2   4      -2.00981656         1156.354     0.373
   3   3p1/2  1/2   1   4      -2.07227223         6368.273    -0.373
   3   3p3/2  3/2  -2   3      -2.00889563         3600.259     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.468
                                      (S)             4.493
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.22290004     -2312169.149    -0.990
   4   1s1/2  1/2  -1   2    -430.22290835      2312167.863     0.990
                                                     -1.286     0.000

   4   2s1/2 -1/2  -1   7     -48.05648674      -209153.081    -0.998
   4   2s1/2  1/2  -1   3     -48.06458712       209107.779     0.998
                                                    -45.302     0.000

   4   2p3/2 -3/2  -2   9     -40.11303629       -35194.793    -0.998
   4   2p3/2 -1/2  -2   4     -40.11513421       -11633.452    -0.341
   4   2p1/2 -1/2   1   5     -40.75093006       -61983.776     0.340
   4   2p3/2  1/2  -2   3     -40.11724573        11830.083     0.324
   4   2p1/2  1/2   1   3     -40.74886561        61794.912    -0.323
   4   2p3/2  3/2  -2   3     -40.11937113        35187.142     0.998
                                                      0.116     0.000

   4   3s1/2 -1/2  -1  11      -4.47791902       -29951.861    -1.000
   4   3s1/2  1/2  -1   3      -4.49702027        29971.310     1.000
                                                     19.449    -0.000

   4   3p3/2 -3/2  -2  13      -2.37105148        -4285.994    -1.000
   4   3p3/2 -1/2  -2   4      -2.37632291        -1231.280    -0.521
   4   3p1/2 -1/2   1   5      -2.46113322        -7769.418     0.521
   4   3p3/2  1/2  -2   4      -2.38235421         1827.537     0.096
   4   3p1/2  1/2   1   4      -2.45507374         7168.759    -0.096
   4   3p3/2  3/2  -2   3      -2.38961539         4290.406     1.000
                                                      0.010    -0.000

  ---------------------------------------------------------
                                                    -27.014
                                      (S)           -27.140
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00002185

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65953364     -1761356.907    -0.992
   5   1s1/2  1/2  -1   2    -355.65950496      1761357.008     0.992
                                                      0.101    -0.000

   5   2s1/2 -1/2  -1   8     -38.16859157      -154135.725    -0.999
   5   2s1/2  1/2  -1   3     -38.16809039       154138.313     0.999
                                                      2.589    -0.000

   5   2p3/2 -3/2  -2  10     -31.30167185       -25847.567    -0.998
   5   2p3/2 -1/2  -2   3     -31.30153630        -8622.873    -0.332
   5   2p1/2 -1/2   1   5     -31.72442595       -45063.627     0.331
   5   2p3/2  1/2  -2   3     -31.30140083         8609.003     0.334
   5   2p1/2  1/2   1   3     -31.72455899        45077.054    -0.333
   5   2p3/2  3/2  -2   3     -31.30126545        25848.005     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39519694       -21267.948    -1.000
   5   3s1/2  1/2  -1   3      -3.39372528        21267.694     1.000
                                                     -0.254     0.000

   5   3p3/2 -3/2  -2  15      -1.66106439        -2976.805    -1.000
   5   3p3/2 -1/2  -2   4      -1.66056608        -1018.726    -0.306
   5   3p1/2 -1/2   1   5      -1.70840283        -5178.435     0.306
   5   3p3/2  1/2  -2   4      -1.66007795          968.025     0.360
   5   3p1/2  1/2   1   4      -1.70889141         5229.182    -0.360
   5   3p3/2  3/2  -2   3      -1.65959939         2976.748     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.419
                                      (S)             2.436
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001085

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06827282     -2023737.118    -0.991
   6   1s1/2  1/2  -1   2    -392.06823837      2023737.318     0.991
                                                      0.200    -0.000

   6   2s1/2 -1/2  -1   7     -43.02048804      -180164.871    -0.998
   6   2s1/2  1/2  -1   3     -43.01945556       180170.379     0.998
                                                      5.508    -0.000

   6   2p3/2 -3/2  -2   9     -35.62493001       -30277.677    -0.998
   6   2p3/2 -1/2  -2   3     -35.62465523       -10106.133    -0.331
   6   2p1/2 -1/2   1   5     -36.14471479       -53004.063     0.330
   6   2p3/2  1/2  -2   3     -35.62438072        10079.358     0.334
   6   2p1/2  1/2   1   3     -36.14498387        53029.896    -0.333
   6   2p3/2  3/2  -2   3     -35.62410651        30278.608     0.998
                                                     -0.012    -0.000

   6   3s1/2 -1/2  -1  10      -3.95854439       -25427.863    -1.000
   6   3s1/2  1/2  -1   3      -3.95585805        25426.282     1.000
                                                     -1.581     0.000

   6   3p3/2 -3/2  -2  14      -2.03937684        -3608.390    -1.000
   6   3p3/2 -1/2  -2   4      -2.03847116        -1248.936    -0.294
   6   3p1/2 -1/2   1   5      -2.09925045        -6291.121     0.294
   6   3p3/2  1/2  -2   4      -2.03759175         1161.966     0.371
   6   3p1/2  1/2   1   4      -2.10013212         6378.437    -0.370
   6   3p3/2  3/2  -2   3      -2.03673646         3608.034     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.107
                                      (S)             4.128
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000722

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.23871735     -2312172.067    -0.990
   7   1s1/2  1/2  -1   2    -430.23878023      2312169.889     0.990
                                                     -2.178     0.000

   7   2s1/2 -1/2  -1   7     -48.06965138      -209164.573    -0.998
   7   2s1/2  1/2  -1   3     -48.08261204       209092.525     0.998
                                                    -72.048     0.000

   7   2p3/2 -3/2  -2   9     -40.12666417       -35196.807    -0.998
   7   2p3/2 -1/2  -2   4     -40.13001413       -11576.330    -0.347
   7   2p1/2 -1/2   1   5     -40.76710835       -62038.115     0.346
   7   2p3/2  1/2  -2   3     -40.13339884        11891.577     0.318
   7   2p1/2  1/2   1   3     -40.76379844        61735.223    -0.317
   7   2p3/2  3/2  -2   3     -40.13681943        35184.636     0.998
                                                      0.184     0.000

   7   3s1/2 -1/2  -1  11      -4.48850518       -29956.853    -1.000
   7   3s1/2  1/2  -1   3      -4.51901453        29987.233     1.000
                                                     30.380    -0.000

   7   3p3/2 -3/2  -2  14      -2.38101765        -4287.996    -1.000
   7   3p3/2 -1/2  -2   4      -2.38870256        -1185.471    -0.607
   7   3p1/2 -1/2   1   5      -2.47988854        -7822.932     0.607
   7   3p3/2  1/2  -2   4      -2.39798766         2161.574    -0.057
   7   3p1/2  1/2   1   4      -2.47055959         6839.962     0.057
   7   3p3/2  3/2  -2   3      -2.41069917         4294.870     1.000
                                                      0.008    -0.000

  ---------------------------------------------------------
                                                    -43.653
                                      (S)           -43.846
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002632


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359655633
                  INT       -0.0359655633     RAT   1.0000000000
 IT   1  spin     DNS       -0.0008470596
                  INT       -0.0008470596     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000236724
                  INT        0.0000236724     RAT   1.0000000000
 IT   2  charge   DNS       -0.0051850421
                  INT       -0.0051850421     RAT   1.0000000000
 IT   2  spin     DNS       -0.0046625575
                  INT       -0.0046625575     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0002528118
                  INT       -0.0002528118     RAT   1.0000000000
 IT   3  charge   DNS        0.0108806377
                  INT        0.0108806377     RAT   1.0000000000
 IT   3  spin     DNS       -0.0079449145
                  INT       -0.0079449145     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000936987
                  INT        0.0000936987     RAT   1.0000000000
 IT   4  charge   DNS        0.0121214514
                  INT        0.0121214514     RAT   1.0000000000
 IT   4  spin     DNS       -0.0094473007
                  INT       -0.0094473007     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002336707
                  INT        0.0002336707     RAT   1.0000000000
 IT   5  charge   DNS       -0.0629274991
                  INT       -0.0629274991     RAT   1.0000000000
 IT   5  spin     DNS       -0.0043524841
                  INT       -0.0043524841     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000992193
                  INT       -0.0000992193     RAT   1.0000000000
 IT   6  charge   DNS       -0.0671722185
                  INT       -0.0671722185     RAT   1.0000000000
 IT   6  spin     DNS       -0.0054776698
                  INT       -0.0054776698     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002360118
                  INT       -0.0002360118     RAT   1.0000000000
 IT   7  charge   DNS       -0.0576195545
                  INT       -0.0576195545     RAT   1.0000000000
 IT   7  spin     DNS        0.0052669268
                  INT        0.0052669268     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016456500
                  INT       -0.0016456500     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0213316392
 <SCF>:     TOTDOSEF    25.7496684760  TOTDOSEFX   25.7496684760

 <CHRDNS>:  TOTNOS       9.0213316392  DQ           0.0013316392
 <CHRDNS>:  TOTDOS      25.7496684760  TOTDOSX     25.7496684760


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00133164 els.
 E_F CORRECTION     -0.00005171
 NEW FERMI ENERGY    0.70241455


  33 E= 0.7024 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0842   1.0517    0.0049  -0.0015  -0.00000  0.00000    -3.94 s      0.14
  p    1.2593   1.5292    0.0410  -0.0064   0.00100 -0.00002     0.02 ns     0.00
  d    1.3301   0.3138    0.1008   0.0014  -0.00283 -0.00003    -0.01 cor    0.14
  f    0.3661   0.0598    0.0200   0.0006  -0.00052  0.00003   -0.01
 sum   3.0398   2.9545    0.1667  -0.0059  -0.00235 -0.00002    -3.94 v+c   -3.80
 E_band         1.28483727 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7024 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1074   0.5625    0.0030  -0.0019  -0.00000  0.00000    -9.35 s      2.09
  p    1.9842   0.6509   -0.0997  -0.0029   0.00043 -0.00009    -0.09 ns    -0.02
  d   16.3829   2.6133   -1.5671  -0.0304   0.12147 -0.00092    -0.10 cor    2.07
  f    0.3575   0.0668    0.0188   0.0005  -0.00020  0.00004   -0.01
 sum  18.8320   3.8935   -1.6450  -0.0346   0.12170 -0.00097    -9.54 v+c   -7.47
 E_band         2.24235297 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7024 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1039   0.6066    0.0033  -0.0022  -0.00000  0.00000   -10.87 s      4.49
  p    1.8321   0.7178   -0.0686  -0.0040   0.00064 -0.00007    -0.05 ns    -0.02
  d   14.0319   3.5947   -0.5668  -0.0640   0.07003  0.00057     0.38 cor    4.47
  f    0.3471   0.0635    0.0183   0.0005  -0.00022  0.00004   -0.01
 sum  16.3149   4.9825   -0.6137  -0.0696   0.07045  0.00053   -10.54 v+c   -6.07
 E_band         2.88702697 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7024 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1032   0.6418    0.0031   0.0011  -0.00000 -0.00000     8.44 s    -27.14
  p    1.7753   0.7626   -0.0629   0.0008   0.00084 -0.00011    -0.14 ns     0.13
  d   12.0169   4.5922   -0.7412   0.1416   0.08723 -0.00122    -1.02 cor  -27.01
  f    0.3361   0.0607    0.0188   0.0006  -0.00018  0.00004   -0.01
 sum  14.2314   6.0573   -0.7823   0.1441   0.08789 -0.00129     7.28 v+c  -19.74
 E_band         3.50823229 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7024 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1881   0.5487    0.0145  -0.0014  -0.00000  0.00000    -6.75 s      2.44
  p    1.4164   0.7395   -0.0310  -0.0029  -0.00075 -0.00002     0.00 ns    -0.02
  d   10.0835   2.5891    0.2436  -0.0294  -0.01318 -0.00049    -0.02 cor    2.42
  f    0.2904   0.0696   -0.0049   0.0002  -0.00104 -0.00001   -0.00
 sum  11.9783   3.9470    0.2221  -0.0334  -0.01497 -0.00052    -6.78 v+c   -4.36
 E_band         2.15112404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7024 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1937   0.5887    0.0155  -0.0016  -0.00000  0.00000    -7.96 s      4.13
  p    1.3673   0.7954   -0.0193  -0.0034  -0.00074 -0.00001     0.02 ns    -0.02
  d   15.7860   3.5851    0.7335  -0.0526  -0.02782 -0.00028     0.08 cor    4.11
  f    0.2785   0.0666   -0.0050   0.0002  -0.00101 -0.00001   -0.00
 sum  17.6255   5.0358    0.7247  -0.0575  -0.02957 -0.00031    -7.87 v+c   -3.76
 E_band         2.79140308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7024 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2011   0.6170    0.0164   0.0033  -0.00000 -0.00000    19.55 s    -43.85
  p    1.3660   0.8263   -0.0200   0.0038  -0.00066 -0.00007    -0.12 ns     0.19
  d   22.8955   4.6081    3.0620   0.3952   0.12353 -0.00776    -4.71 cor  -43.65
  f    0.2673   0.0637   -0.0043   0.0004  -0.00097 -0.00001   -0.02
 sum  24.7299   6.1151    3.0540   0.4026   0.12191 -0.00784    14.70 v+c  -28.95
 E_band         3.44332586 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.7497   9.0200             0.0824           -0.00242
 E_band         4.88739030 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.954536230914952     
 <SCF>:   QEL    21.893529151920610     
 <SCF>:   QEL    22.982538075312000     
 <SCF>:   QEL    24.057327949739193     
 <SCF>:   QEL    21.946975746536879     
 <SCF>:   QEL    23.035822399916373     
 <SCF>:   QEL    24.115115389858655     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95454  -0.04546  -0.00000    1  -0.01230   0.00862
       2   721  22  21.89353  -0.10647   0.00000    1  -0.01230   0.00862
       3   721  23  22.98254  -0.01746  -0.00000    1  -0.01230   0.00862
       4   721  24  24.05733   0.05733  -0.00000    1  -0.01230   0.00862
       5   721  22  21.94698  -0.05302  -0.00000    2   0.01230  -0.00862
       6   721  23  23.03582   0.03582  -0.00000    2   0.01230  -0.00862
       7   721  24  24.11512   0.11512   0.00000    2   0.01230  -0.00862

     total energy       -3094.24279766

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751194
 *******************************************************************************

     rms-error for type  1:  V =  1.7557D-02     B =  5.9051D-05
     rms-error for type  2:  V =  6.1746D-03     B =  2.6775D-03
     rms-error for type  3:  V =  1.3810D-02     B =  3.8936D-03
     rms-error for type  4:  V =  1.9413D-02     B =  2.2022D-02
     rms-error for type  5:  V =  7.0699D-03     B =  1.7835D-03
     rms-error for type  6:  V =  8.5336D-03     B =  2.5471D-03
     rms-error for type  7:  V =  9.6464D-03     B =  1.0016D-02
     iter.  19     average:  V =  1.9413D-02     B =  2.2022D-02

     execution time for last iteration        14.659 sec


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


 *******************************************************************************
  19 ERR 0.194E-01 0.220E-01 EF  0.70241 -0.00005 D  25.750 M   0.0824  -0.0024
     ETOT      -3094.24279766    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.385716     2     2    core     -
          Al     1  13   2  s  1/2      -6.746950     2     4    core     -
          Al     1  13   2  p  1/2      -3.990380
          Al     1  13   2  p  3/2      -3.958055     6    10    core     -

          Ti     2  22   1  s  1/2    -355.618998     2     2    core     -
          Ti     2  22   2  s  1/2     -38.126515     2     4    core     -
          Ti     2  22   2  p  1/2     -31.682780
          Ti     2  22   2  p  3/2     -31.259753     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361631     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677998
          Ti     2  22   3  p  3/2      -1.629914     6    18    core     -

          V      3  23   1  s  1/2    -392.031821     2     2    core     -
          V      3  23   2  s  1/2     -42.984448     2     4    core     -
          V      3  23   2  p  1/2     -36.109204
          V      3  23   2  p  3/2     -35.588885     6    10    core     -
          V      3  23   3  s  1/2      -3.928048     2    12    core     -
          V      3  23   3  p  1/2      -2.071987
          V      3  23   3  p  3/2      -2.010554     6    18    core     -

          Cr     4  24   1  s  1/2    -430.211820     2     2    core     -
          Cr     4  24   2  s  1/2     -48.054216     2     4    core     -
          Cr     4  24   2  p  1/2     -40.742897
          Cr     4  24   2  p  3/2     -40.109269     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487532     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457241
          Cr     4  24   3  p  3/2      -2.380502     6    18    core     -

          Ti     5  22   1  s  1/2    -355.656301     2     2    core     -
          Ti     5  22   2  s  1/2     -38.167242     2     4    core     -
          Ti     5  22   2  p  1/2     -31.723120
          Ti     5  22   2  p  3/2     -31.300114     6    10    core     -
          Ti     5  22   3  s  1/2      -3.394881     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709030
          Ti     5  22   3  p  3/2      -1.660727     6    18    core     -

          V      6  23   1  s  1/2    -392.064114     2     2    core     -
          V      6  23   2  s  1/2     -43.018109     2     4    core     -
          V      6  23   2  p  1/2     -36.142678
          V      6  23   2  p  3/2     -35.622368     6    10    core     -
          V      6  23   3  s  1/2      -3.957473     2    12    core     -
          V      6  23   3  p  1/2      -2.099946
          V      6  23   3  p  3/2      -2.038346     6    18    core     -

          Cr     7  24   1  s  1/2    -430.229837     2     2    core     -
          Cr     7  24   2  s  1/2     -48.071211     2     4    core     -
          Cr     7  24   2  p  1/2     -40.759941
          Cr     7  24   2  p  3/2     -40.126307     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504008     2    12    core     -
          Cr     7  24   3  p  1/2      -2.472993
          Cr     7  24   3  p  3/2      -2.396168     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38575755      -345270.946    -0.997
   1   1s1/2  1/2  -1   2    -109.38567535       345271.097     0.997
                                                      0.151    -0.000

   1   2s1/2 -1/2  -1  12      -6.74699910       -23337.677    -1.000
   1   2s1/2  1/2  -1   3      -6.74690059        23337.664     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.95811509        -3544.040    -1.000
   1   2p3/2 -1/2  -2   4      -3.95807507        -1185.030    -0.330
   1   2p1/2 -1/2   1   5      -3.99035981        -6001.819     0.330
   1   2p3/2  1/2  -2   3      -3.95803514         1177.706     0.336
   1   2p1/2  1/2   1   3      -3.99039972         6009.128    -0.336
   1   2p3/2  3/2  -2   3      -3.95799532         3544.054     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61901638     -1761358.083    -0.992
   2   1s1/2  1/2  -1   2    -355.61897972      1761358.182     0.992
                                                      0.099    -0.000

   2   2s1/2 -1/2  -1   8     -38.12676441      -154134.793    -0.999
   2   2s1/2  1/2  -1   3     -38.12626633       154137.327     0.999
                                                      2.534    -0.000

   2   2p3/2 -3/2  -2  10     -31.25995620       -25847.684    -0.998
   2   2p3/2 -1/2  -2   3     -31.25982068        -8622.910    -0.332
   2   2p1/2 -1/2   1   5     -31.68271347       -45063.852     0.331
   2   2p3/2  1/2  -2   3     -31.25968524         8609.042     0.334
   2   2p1/2  1/2   1   3     -31.68284655        45077.287    -0.333
   2   2p3/2  3/2  -2   3     -31.25954988        25848.112     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36236164       -21221.266    -1.000
   2   3s1/2  1/2  -1   3      -3.36089963        21221.012     1.000
                                                     -0.254     0.000

   2   3p3/2 -3/2  -2  14      -1.63064217        -2966.042    -1.000
   2   3p3/2 -1/2  -2   4      -1.63014684        -1015.008    -0.306
   2   3p1/2 -1/2   1   5      -1.67776532        -5160.224     0.306
   2   3p3/2  1/2  -2   4      -1.62966162          964.556     0.360
   2   3p1/2  1/2   1   4      -1.67825097         5210.714    -0.360
   2   3p3/2  3/2  -2   3      -1.62918590         2965.989     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      2.360
                                      (S)             2.379
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001362

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.03184289     -2023735.220    -0.991
   3   1s1/2  1/2  -1   2    -392.03179888      2023735.463     0.991
                                                      0.243    -0.000

   3   2s1/2 -1/2  -1   7     -42.98507921      -180161.059    -0.998
   3   2s1/2  1/2  -1   3     -42.98381732       180167.790     0.998
                                                      6.731    -0.000

   3   2p3/2 -3/2  -2   9     -35.58938811       -30276.980    -0.998
   3   2p3/2 -1/2  -2   3     -35.58905202       -10108.933    -0.331
   3   2p1/2 -1/2   1   5     -36.10904033       -53000.153     0.330
   3   2p3/2  1/2  -2   3     -35.58871636        10076.192     0.334
   3   2p1/2  1/2   1   3     -36.10936937        53031.743    -0.333
   3   2p3/2  3/2  -2   3     -35.58838112        30278.117     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.92969718       -25392.529    -1.000
   3   3s1/2  1/2  -1   3      -3.92639802        25390.658     1.000
                                                     -1.871     0.000

   3   3p3/2 -3/2  -2  14      -2.01217655        -3599.868    -1.000
   3   3p3/2 -1/2  -2   4      -2.01105617        -1257.484    -0.285
   3   3p1/2 -1/2   1   5      -2.07148374        -6265.131     0.285
   3   3p3/2  1/2  -2   4      -2.00997595         1150.508     0.379
   3   3p1/2  1/2   1   4      -2.07256665         6372.512    -0.379
   3   3p3/2  3/2  -2   3      -2.00893186         3599.449     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      5.075
                                      (S)             5.103
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001139

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.21182476     -2312163.008    -0.990
   4   1s1/2  1/2  -1   2    -430.21181612      2312161.960     0.990
                                                     -1.048     0.000

   4   2s1/2 -1/2  -1   7     -48.05077731      -209137.456    -0.998
   4   2s1/2  1/2  -1   3     -48.05765582       209098.851     0.998
                                                    -38.604     0.000

   4   2p3/2 -3/2  -2   9     -40.10658268       -35191.619    -0.998
   4   2p3/2 -1/2  -2   4     -40.10836377       -11647.109    -0.340
   4   2p1/2 -1/2   1   5     -40.74378292       -61965.291     0.339
   4   2p3/2  1/2  -2   3     -40.11015467        11813.876     0.325
   4   2p1/2  1/2   1   3     -40.74203215        61805.142    -0.324
   4   2p3/2  3/2  -2   3     -40.11195553        35185.099     0.998
                                                      0.099     0.000

   4   3s1/2 -1/2  -1  11      -4.47944459       -29942.373    -1.000
   4   3s1/2  1/2  -1   3      -4.49561897        29959.353     1.000
                                                     16.980    -0.000

   4   3p3/2 -3/2  -2  13      -2.37265051        -4284.307    -1.000
   4   3p3/2 -1/2  -2   4      -2.37721936        -1250.186    -0.496
   4   3p1/2 -1/2   1   5      -2.46053675        -7746.088     0.496
   4   3p3/2  1/2  -2   4      -2.38235824         1751.804     0.135
   4   3p1/2  1/2   1   4      -2.45537331         7240.624    -0.135
   4   3p3/2  3/2  -2   3      -2.38835462         4288.160     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -22.568
                                      (S)           -22.673
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001824

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65631562     -1761354.846    -0.992
   5   1s1/2  1/2  -1   2    -355.65628719      1761354.952     0.992
                                                      0.106    -0.000

   5   2s1/2 -1/2  -1   8     -38.16750810      -154131.614    -0.999
   5   2s1/2  1/2  -1   3     -38.16697672       154134.371     0.999
                                                      2.757    -0.000

   5   2p3/2 -3/2  -2  10     -31.30032920       -25846.597    -0.998
   5   2p3/2 -1/2  -2   3     -31.30018569        -8622.963    -0.332
   5   2p1/2 -1/2   1   5     -31.72304998       -45061.577     0.331
   5   2p3/2  1/2  -2   3     -31.30004227         8608.279     0.334
   5   2p1/2  1/2   1   3     -31.72319082        45075.789    -0.333
   5   2p3/2  3/2  -2   3     -31.29989895        25847.064     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39566131       -21266.840    -1.000
   5   3s1/2  1/2  -1   3      -3.39410012        21266.566     1.000
                                                     -0.274     0.000

   5   3p3/2 -3/2  -2  15      -1.66150409        -2976.676    -1.000
   5   3p3/2 -1/2  -2   4      -1.66097482        -1020.366    -0.304
   5   3p1/2 -1/2   1   5      -1.70878204        -5176.504     0.304
   5   3p3/2  1/2  -2   4      -1.66045703          966.578     0.361
   5   3p1/2  1/2   1   4      -1.70930030         5230.340    -0.361
   5   3p3/2  3/2  -2   3      -1.65994999         2976.615     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.571
                                      (S)             2.589
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001156

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06413091     -2023734.854    -0.991
   6   1s1/2  1/2  -1   2    -392.06409694      2023735.068     0.991
                                                      0.214    -0.000

   6   2s1/2 -1/2  -1   7     -43.01867412      -180159.742    -0.998
   6   2s1/2  1/2  -1   3     -43.01754458       180165.791     0.998
                                                      6.050    -0.000

   6   2p3/2 -3/2  -2   9     -35.62281796       -30276.514    -0.998
   6   2p3/2 -1/2  -2   3     -35.62251775       -10107.004    -0.331
   6   2p1/2 -1/2   1   5     -36.14253093       -53000.925     0.330
   6   2p3/2  1/2  -2   3     -35.62221788        10077.754     0.334
   6   2p1/2  1/2   1   3     -36.14282483        53029.139    -0.333
   6   2p3/2  3/2  -2   3     -35.62191835        30277.537     0.998
                                                     -0.013    -0.000

   6   3s1/2 -1/2  -1  10      -3.95894063       -25424.989    -1.000
   6   3s1/2  1/2  -1   3      -3.95600463        25423.223     1.000
                                                     -1.766     0.000

   6   3p3/2 -3/2  -2  14      -2.03978821        -3607.900    -1.000
   6   3p3/2 -1/2  -2   4      -2.03879618        -1253.318    -0.291
   6   3p1/2 -1/2   1   5      -2.09949484        -6285.640     0.290
   6   3p3/2  1/2  -2   4      -2.03783564         1158.293     0.374
   6   3p1/2  1/2   1   4      -2.10045791         6381.053    -0.374
   6   3p3/2  3/2  -2   3      -2.03690376         3607.503     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.476
                                      (S)             4.498
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000785

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22981159     -2312167.027    -0.990
   7   1s1/2  1/2  -1   2    -430.22986332      2312164.936     0.990
                                                     -2.090     0.000

   7   2s1/2 -1/2  -1   7     -48.06489458      -209153.595    -0.998
   7   2s1/2  1/2  -1   3     -48.07752825       209083.271     0.998
                                                    -70.324     0.000

   7   2p3/2 -3/2  -2   9     -40.12136061       -35194.494    -0.998
   7   2p3/2 -1/2  -2   4     -40.12462555       -11579.463    -0.346
   7   2p1/2 -1/2   1   5     -40.76158720       -62030.641     0.345
   7   2p3/2  1/2  -2   3     -40.12792349        11886.624     0.319
   7   2p1/2  1/2   1   3     -40.75836228        61735.539    -0.318
   7   2p3/2  3/2  -2   3     -40.13125548        35182.615     0.998
                                                      0.180     0.000

   7   3s1/2 -1/2  -1  11      -4.48916589       -29948.774    -1.000
   7   3s1/2  1/2  -1   3      -4.51885020        29978.836     1.000
                                                     30.062    -0.000

   7   3p3/2 -3/2  -2  14      -2.38173663        -4286.569    -1.000
   7   3p3/2 -1/2  -2   4      -2.38925932        -1187.102    -0.601
   7   3p1/2 -1/2   1   5      -2.47992528        -7818.168     0.601
   7   3p3/2  1/2  -2   4      -2.39831818         2134.738    -0.046
   7   3p1/2  1/2   1   4      -2.47082308         6863.736     0.046
   7   3p3/2  3/2  -2   3      -2.41060118         4293.370     1.000
                                                      0.006    -0.000

  ---------------------------------------------------------
                                                    -42.167
                                      (S)           -42.353
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002541


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360863638
                  INT       -0.0360863638     RAT   1.0000000000
 IT   1  spin     DNS       -0.0007003514
                  INT       -0.0007003514     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000231262
                  INT        0.0000231262     RAT   1.0000000000
 IT   2  charge   DNS       -0.0047547100
                  INT       -0.0047547100     RAT   1.0000000000
 IT   2  spin     DNS       -0.0050626263
                  INT       -0.0050626263     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001933432
                  INT       -0.0001933432     RAT   1.0000000000
 IT   3  charge   DNS        0.0106901433
                  INT        0.0106901433     RAT   1.0000000000
 IT   3  spin     DNS       -0.0077961357
                  INT       -0.0077961357     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001032718
                  INT        0.0001032718     RAT   1.0000000000
 IT   4  charge   DNS        0.0116451384
                  INT        0.0116451384     RAT   1.0000000000
 IT   4  spin     DNS       -0.0087984476
                  INT       -0.0087984476     RAT   1.0000000000
 IT   4  orbital  DNS        0.0002068180
                  INT        0.0002068180     RAT   1.0000000000
 IT   5  charge   DNS       -0.0633105950
                  INT       -0.0633105950     RAT   1.0000000000
 IT   5  spin     DNS       -0.0038258263
                  INT       -0.0038258263     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000986800
                  INT       -0.0000986800     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677346752
                  INT       -0.0677346752     RAT   1.0000000000
 IT   6  spin     DNS       -0.0045771319
                  INT       -0.0045771319     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002407962
                  INT       -0.0002407962     RAT   1.0000000000
 IT   7  charge   DNS       -0.0582525354
                  INT       -0.0582525354     RAT   1.0000000000
 IT   7  spin     DNS        0.0063321697
                  INT        0.0063321697     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016232111
                  INT       -0.0016232111     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0276431285
 <SCF>:     TOTDOSEF    25.6518737237  TOTDOSEFX   25.6518737237

 <CHRDNS>:  TOTNOS       9.0276431285  DQ           0.0076431285
 <CHRDNS>:  TOTDOS      25.6518737237  TOTDOSX     25.6518737237


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00764313 els.
 E_F CORRECTION     -0.00029796
 NEW FERMI ENERGY    0.70211659


  33 E= 0.7021 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0839   1.0522    0.0052  -0.0013  -0.00000  0.00000    -3.58 s      0.14
  p    1.2543   1.5296    0.0487  -0.0058   0.00103 -0.00002     0.02 ns     0.00
  d    1.3323   0.3137    0.1004   0.0013  -0.00282 -0.00003    -0.01 cor    0.14
  f    0.3663   0.0598    0.0201   0.0006  -0.00058  0.00003   -0.01
 sum   3.0369   2.9552    0.1745  -0.0052  -0.00236 -0.00002    -3.58 v+c   -3.45
 E_band         1.28417414 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7021 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1067   0.5623    0.0038  -0.0018  -0.00000  0.00000    -8.82 s      2.38
  p    1.9633   0.6504   -0.0706  -0.0030   0.00038 -0.00009    -0.08 ns    -0.02
  d   16.2509   2.6144   -1.4509  -0.0319   0.11613 -0.00076    -0.06 cor    2.36
  f    0.3575   0.0667    0.0190   0.0005  -0.00027  0.00004   -0.01
 sum  18.6784   3.8938   -1.4987  -0.0361   0.11624 -0.00081    -8.97 v+c   -6.61
 E_band         2.24169737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7021 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1032   0.6065    0.0040  -0.0021  -0.00000  0.00000   -10.53 s      5.10
  p    1.8139   0.7174   -0.0432  -0.0040   0.00058 -0.00007    -0.04 ns    -0.03
  d   13.8822   3.5955   -0.4295  -0.0666   0.06111  0.00067     0.42 cor    5.07
  f    0.3472   0.0635    0.0186   0.0005  -0.00029  0.00004   -0.01
 sum  16.1465   4.9829   -0.4501  -0.0721   0.06140  0.00064   -10.16 v+c   -5.08
 E_band         2.88591152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7021 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1026   0.6418    0.0038   0.0007  -0.00000 -0.00000     6.37 s    -22.67
  p    1.7583   0.7622   -0.0382   0.0002   0.00076 -0.00010    -0.12 ns     0.10
  d   11.8688   4.5938   -0.5284   0.1146   0.07517 -0.00098    -0.82 cor  -22.57
  f    0.3362   0.0607    0.0189   0.0006  -0.00024  0.00004   -0.01
 sum  14.0659   6.0584   -0.5439   0.1162   0.07569 -0.00105     5.42 v+c  -17.15
 E_band         3.50732848 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7021 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1879   0.5485    0.0151  -0.0013  -0.00000  0.00000    -6.18 s      2.59
  p    1.4036   0.7391   -0.0134  -0.0029  -0.00082 -0.00002     0.01 ns    -0.02
  d   10.0635   2.5888    0.3000  -0.0274  -0.01433 -0.00041    -0.01 cor    2.57
  f    0.2886   0.0696   -0.0025   0.0001  -0.00088 -0.00001   -0.00
 sum  11.9435   3.9460    0.2991  -0.0315  -0.01602 -0.00044    -6.19 v+c   -3.62
 E_band         2.14949764 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7021 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1935   0.5885    0.0160  -0.0015  -0.00000  0.00000    -7.44 s      4.50
  p    1.3557   0.7951   -0.0034  -0.0034  -0.00080 -0.00001     0.02 ns    -0.02
  d   15.7961   3.5849    0.7590  -0.0504  -0.02603 -0.00020     0.10 cor    4.48
  f    0.2768   0.0666   -0.0027   0.0001  -0.00085 -0.00001   -0.00
 sum  17.6222   5.0352    0.7690  -0.0552  -0.02768 -0.00022    -7.32 v+c   -2.84
 E_band         2.78954271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7021 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2009   0.6167    0.0168   0.0032  -0.00000 -0.00000    19.36 s    -42.35
  p    1.3550   0.8257   -0.0043   0.0036  -0.00072 -0.00006    -0.11 ns     0.19
  d   22.9264   4.6088    2.9949   0.3891   0.12991 -0.00751    -4.59 cor  -42.17
  f    0.2656   0.0637   -0.0021   0.0003  -0.00082 -0.00001   -0.02
 sum  24.7479   6.1149    3.0053   0.3962   0.12837 -0.00759    14.64 v+c  -27.53
 E_band         3.44160115 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.6519   9.0200             0.0746           -0.00221
 E_band         4.88485026 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955221594538056     
 <SCF>:   QEL    21.893833171716345     
 <SCF>:   QEL    22.982880115583392     
 <SCF>:   QEL    24.058388862309030     
 <SCF>:   QEL    21.945961901175099     
 <SCF>:   QEL    23.035157608273828     
 <SCF>:   QEL    24.114948950865156     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95522  -0.04478  -0.00000    1  -0.01159   0.00812
       2   721  22  21.89383  -0.10617   0.00000    1  -0.01159   0.00812
       3   721  23  22.98288  -0.01712  -0.00000    1  -0.01159   0.00812
       4   721  24  24.05839   0.05839   0.00000    1  -0.01159   0.00812
       5   721  22  21.94596  -0.05404  -0.00000    2   0.01159  -0.00812
       6   721  23  23.03516   0.03516  -0.00000    2   0.01159  -0.00812
       7   721  24  24.11495   0.11495  -0.00000    2   0.01159  -0.00812

     total energy       -3094.24285944

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751129
 *******************************************************************************

     rms-error for type  1:  V =  1.0962D-02     B =  3.8833D-04
     rms-error for type  2:  V =  3.5875D-03     B =  2.1315D-03
     rms-error for type  3:  V =  1.2658D-02     B =  2.9259D-03
     rms-error for type  4:  V =  1.0099D-02     B =  1.8214D-02
     rms-error for type  5:  V =  3.2361D-03     B =  7.9480D-04
     rms-error for type  6:  V =  6.0584D-03     B =  1.2079D-03
     rms-error for type  7:  V =  8.6116D-03     B =  7.4489D-03
     iter.  20     average:  V =  1.2658D-02     B =  1.8214D-02

     execution time for last iteration        14.673 sec


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


 *******************************************************************************
  20 ERR 0.127E-01 0.182E-01 EF  0.70212 -0.00030 D  25.652 M   0.0746  -0.0022
     ETOT      -3094.24285944    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386173     2     2    core     -
          Al     1  13   2  s  1/2      -6.750260     2     4    core     -
          Al     1  13   2  p  1/2      -3.993389
          Al     1  13   2  p  3/2      -3.961069     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613782     2     2    core     -
          Ti     2  22   2  s  1/2     -38.124357     2     4    core     -
          Ti     2  22   2  p  1/2     -31.680229
          Ti     2  22   2  p  3/2     -31.257228     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361955     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678316
          Ti     2  22   3  p  3/2      -1.630238     6    18    core     -

          V      3  23   1  s  1/2    -392.024658     2     2    core     -
          V      3  23   2  s  1/2     -42.980778     2     4    core     -
          V      3  23   2  p  1/2     -36.105060
          V      3  23   2  p  3/2     -35.584773     6    10    core     -
          V      3  23   3  s  1/2      -3.928128     2    12    core     -
          V      3  23   3  p  1/2      -2.072121
          V      3  23   3  p  3/2      -2.010707     6    18    core     -

          Cr     4  24   1  s  1/2    -430.198900     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046696     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734617
          Cr     4  24   2  p  3/2     -40.101048     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487546     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457349
          Cr     4  24   3  p  3/2      -2.380655     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652404     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165822     2     4    core     -
          Ti     5  22   2  p  1/2     -31.721378
          Ti     5  22   2  p  3/2     -31.298393     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395331     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709455
          Ti     5  22   3  p  3/2      -1.661156     6    18    core     -

          V      6  23   1  s  1/2    -392.059185     2     2    core     -
          V      6  23   2  s  1/2     -43.015812     2     4    core     -
          V      6  23   2  p  1/2     -36.140021
          V      6  23   2  p  3/2     -35.619736     6    10    core     -
          V      6  23   3  s  1/2      -3.957742     2    12    core     -
          V      6  23   3  p  1/2      -2.100232
          V      6  23   3  p  3/2      -2.038643     6    18    core     -

          Cr     7  24   1  s  1/2    -430.219596     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065460     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753560
          Cr     7  24   2  p  3/2     -40.119976     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504258     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473287
          Cr     7  24   3  p  3/2      -2.396494     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38621421      -345270.341    -0.997
   1   1s1/2  1/2  -1   2    -109.38613221       345270.494     0.997
                                                      0.153    -0.000

   1   2s1/2 -1/2  -1  12      -6.75030879       -23336.018    -1.000
   1   2s1/2  1/2  -1   3      -6.75021092        23336.006     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96112898        -3543.596    -1.000
   1   2p3/2 -1/2  -2   4      -3.96108913        -1184.866    -0.330
   1   2p1/2 -1/2   1   5      -3.99336922        -6001.075     0.330
   1   2p3/2  1/2  -2   3      -3.96104937         1177.574     0.336
   1   2p1/2  1/2   1   3      -3.99340896         6008.353    -0.336
   1   2p3/2  3/2  -2   3      -3.96100971         3543.611     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.141
                                      (S)             0.141
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61380019     -1761354.868    -0.992
   2   1s1/2  1/2  -1   2    -355.61376326      1761354.979     0.992
                                                      0.111    -0.000

   2   2s1/2 -1/2  -1   8     -38.12464306      -154128.541    -0.999
   2   2s1/2  1/2  -1   3     -38.12407127       154131.477     0.999
                                                      2.937    -0.000

   2   2p3/2 -3/2  -2  10     -31.25746035       -25846.247    -0.998
   2   2p3/2 -1/2  -2   3     -31.25730531        -8623.443    -0.332
   2   2p1/2 -1/2   1   5     -31.68015322       -45060.457     0.331
   2   2p3/2  1/2  -2   3     -31.25715038         8607.580     0.334
   2   2p1/2  1/2   1   3     -31.68030541        45075.818    -0.333
   2   2p3/2  3/2  -2   3     -31.25699556        25846.744     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36279543       -21218.870    -1.000
   2   3s1/2  1/2  -1   3      -3.36111508        21218.577     1.000
                                                     -0.293     0.000

   2   3p3/2 -3/2  -2  14      -1.63107450        -2965.667    -1.000
   2   3p3/2 -1/2  -2   4      -1.63050371        -1018.996    -0.302
   2   3p1/2 -1/2   1   5      -1.67804970        -5155.423     0.302
   2   3p3/2  1/2  -2   4      -1.62994631          961.024     0.364
   2   3p1/2  1/2   1   4      -1.67860760         5213.441    -0.363
   2   3p3/2  3/2  -2   3      -1.62940141         2965.604     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      2.733
                                      (S)             2.755
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001553

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02468055     -2023731.513    -0.991
   3   1s1/2  1/2  -1   2    -392.02463635      2023731.785     0.991
                                                      0.272    -0.000

   3   2s1/2 -1/2  -1   7     -42.98150869      -180152.654    -0.998
   3   2s1/2  1/2  -1   3     -42.98004740       180160.486     0.998
                                                      7.832    -0.000

   3   2p3/2 -3/2  -2   9     -35.58535514       -30275.131    -0.998
   3   2p3/2 -1/2  -2   3     -35.58496665       -10110.912    -0.331
   3   2p1/2 -1/2   1   5     -36.10487002       -52994.635     0.330
   3   2p3/2  1/2  -2   3     -35.58457873        10073.074     0.335
   3   2p1/2  1/2   1   3     -36.10525022        53031.133    -0.334
   3   2p3/2  3/2  -2   3     -35.58419138        30276.454     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93003512       -25386.827    -1.000
   3   3s1/2  1/2  -1   3      -3.92622137        25384.604     1.000
                                                     -2.223     0.000

   3   3p3/2 -3/2  -2  14      -2.01258127        -3598.824    -1.000
   3   3p3/2 -1/2  -2   4      -2.01127995        -1266.819    -0.277
   3   3p1/2 -1/2   1   5      -2.07154648        -6253.483     0.277
   3   3p3/2  1/2  -2   4      -2.01003266         1143.196     0.386
   3   3p1/2  1/2   1   4      -2.07279698         6377.592    -0.386
   3   3p3/2  3/2  -2   3      -2.00883318         3598.323     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.848
                                      (S)             5.881
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001298

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19891457     -2312156.094    -0.990
   4   1s1/2  1/2  -1   2    -430.19888571      2312155.351     0.990
                                                     -0.743     0.000

   4   2s1/2 -1/2  -1   7     -48.04405839      -209118.955    -0.998
   4   2s1/2  1/2  -1   3     -48.04933470       209089.152     0.998
                                                    -29.804     0.000

   4   2p3/2 -3/2  -2   9     -40.09899215       -35187.891    -0.998
   4   2p3/2 -1/2  -2   4     -40.10035710       -11665.251    -0.338
   4   2p1/2 -1/2   1   5     -40.73529319       -61941.725     0.337
   4   2p3/2  1/2  -2   3     -40.10172780        11792.883     0.327
   4   2p1/2  1/2   1   3     -40.73395349        61819.202    -0.326
   4   2p3/2  3/2  -2   3     -40.10310433        35182.859     0.998
                                                      0.076     0.000

   4   3s1/2 -1/2  -1  11      -4.48137403       -29930.967    -1.000
   4   3s1/2  1/2  -1   3      -4.49371734        29944.653     1.000
                                                     13.685    -0.000

   4   3p3/2 -3/2  -2  13      -2.37467358        -4282.275    -1.000
   4   3p3/2 -1/2  -2   4      -2.37826720        -1280.438    -0.461
   4   3p1/2 -1/2   1   5      -2.45974665        -7710.397     0.461
   4   3p3/2  1/2  -2   4      -2.38221193         1660.147     0.184
   4   3p1/2  1/2   1   4      -2.45578218         7327.584    -0.184
   4   3p3/2  3/2  -2   3      -2.38663626         4285.380     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.783
                                      (S)           -16.861
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001340

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65241770     -1761352.482    -0.992
   5   1s1/2  1/2  -1   2    -355.65238999      1761352.594     0.992
                                                      0.112    -0.000

   5   2s1/2 -1/2  -1   8     -38.16610321      -154126.765    -0.999
   5   2s1/2  1/2  -1   3     -38.16554106       154129.698     0.999
                                                      2.933    -0.000

   5   2p3/2 -3/2  -2  10     -31.29861974       -25845.457    -0.998
   5   2p3/2 -1/2  -2   3     -31.29846817        -8623.001    -0.332
   5   2p1/2 -1/2   1   5     -31.72130390       -45059.227     0.331
   5   2p3/2  1/2  -2   3     -31.29831670         8607.493     0.334
   5   2p1/2  1/2   1   3     -31.72145263        45074.234    -0.333
   5   2p3/2  3/2  -2   3     -31.29816534        25845.954     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39615724       -21265.271    -1.000
   5   3s1/2  1/2  -1   3      -3.39450418        21264.975     1.000
                                                     -0.295     0.000

   5   3p3/2 -3/2  -2  15      -1.66197846        -2976.471    -1.000
   5   3p3/2 -1/2  -2   4      -1.66141730        -1022.035    -0.302
   5   3p1/2 -1/2   1   5      -1.70919311        -5174.384     0.302
   5   3p3/2  1/2  -2   4      -1.66086904          965.076     0.363
   5   3p1/2  1/2   1   4      -1.70974187         5231.394    -0.363
   5   3p3/2  3/2  -2   3      -1.66033282         2976.406     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      2.730
                                      (S)             2.749
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001232

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05920099     -2023732.302    -0.991
   6   1s1/2  1/2  -1   2    -392.05916821      2023732.531     0.991
                                                      0.229    -0.000

   6   2s1/2 -1/2  -1   7     -43.01643186      -180153.763    -0.998
   6   2s1/2  1/2  -1   3     -43.01519166       180160.435     0.998
                                                      6.672    -0.000

   6   2p3/2 -3/2  -2   9     -35.62022910       -30275.162    -0.998
   6   2p3/2 -1/2  -2   3     -35.61989997       -10107.985    -0.331
   6   2p1/2 -1/2   1   5     -36.13985986       -52997.306     0.330
   6   2p3/2  1/2  -2   3     -35.61957124        10075.922     0.334
   6   2p1/2  1/2   1   3     -36.14018200        53028.228    -0.333
   6   2p3/2  3/2  -2   3     -35.61924293        30276.290     0.998
                                                     -0.015    -0.000

   6   3s1/2 -1/2  -1  10      -3.95935225       -25421.349    -1.000
   6   3s1/2  1/2  -1   3      -3.95613149        25419.366     1.000
                                                     -1.983     0.000

   6   3p3/2 -3/2  -2  14      -2.04022440        -3607.272    -1.000
   6   3p3/2 -1/2  -2   4      -2.03913341        -1258.347    -0.286
   6   3p1/2 -1/2   1   5      -2.09974001        -6279.210     0.286
   6   3p3/2  1/2  -2   4      -2.03808044         1154.137     0.378
   6   3p1/2  1/2   1   4      -2.10079581         6383.857    -0.378
   6   3p3/2  3/2  -2   3      -2.03706177         3606.826     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.894
                                      (S)             4.918
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000857

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.21957678     -2312161.403    -0.990
   7   1s1/2  1/2  -1   2    -430.21961555      2312159.422     0.990
                                                     -1.981     0.000

   7   2s1/2 -1/2  -1   7     -48.05935514      -209140.985    -0.998
   7   2s1/2  1/2  -1   3     -48.07156557       209072.903     0.998
                                                    -68.082     0.000

   7   2p3/2 -3/2  -2   9     -40.11519706       -35191.850    -0.998
   7   2p3/2 -1/2  -2   4     -40.11835206       -11583.633    -0.346
   7   2p1/2 -1/2   1   5     -40.75514947       -62021.580     0.345
   7   2p3/2  1/2  -2   3     -40.12153787        11880.347     0.319
   7   2p1/2  1/2   1   3     -40.75203435        61736.540    -0.318
   7   2p3/2  3/2  -2   3     -40.12475544        35180.350     0.998
                                                      0.174     0.000

   7   3s1/2 -1/2  -1  11      -4.48994671       -29939.252    -1.000
   7   3s1/2  1/2  -1   3      -4.51856930        29968.862     1.000
                                                     29.610    -0.000

   7   3p3/2 -3/2  -2  13      -2.38258747        -4284.891    -1.000
   7   3p3/2 -1/2  -2   4      -2.38989833        -1189.524    -0.594
   7   3p1/2 -1/2   1   5      -2.47990523        -7812.032     0.594
   7   3p3/2  1/2  -2   4      -2.39866318         2100.672    -0.031
   7   3p1/2  1/2   1   4      -2.47109774         6894.190     0.032
   7   3p3/2  3/2  -2   3      -2.41040183         4291.587     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -40.276
                                      (S)           -40.453
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002426


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361158340
                  INT       -0.0361158340     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005378715
                  INT       -0.0005378715     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000217291
                  INT        0.0000217291     RAT   1.0000000000
 IT   2  charge   DNS       -0.0044355195
                  INT       -0.0044355195     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053169419
                  INT       -0.0053169419     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001386159
                  INT       -0.0001386159     RAT   1.0000000000
 IT   3  charge   DNS        0.0107836917
                  INT        0.0107836917     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075345430
                  INT       -0.0075345430     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001076222
                  INT        0.0001076222     RAT   1.0000000000
 IT   4  charge   DNS        0.0115737728
                  INT        0.0115737728     RAT   1.0000000000
 IT   4  spin     DNS       -0.0079412663
                  INT       -0.0079412663     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001689553
                  INT        0.0001689553     RAT   1.0000000000
 IT   5  charge   DNS       -0.0634308818
                  INT       -0.0634308818     RAT   1.0000000000
 IT   5  spin     DNS       -0.0031999295
                  INT       -0.0031999295     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000914480
                  INT       -0.0000914480     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679616608
                  INT       -0.0679616608     RAT   1.0000000000
 IT   6  spin     DNS       -0.0035418316
                  INT       -0.0035418316     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002338150
                  INT       -0.0002338150     RAT   1.0000000000
 IT   7  charge   DNS       -0.0586943328
                  INT       -0.0586943328     RAT   1.0000000000
 IT   7  spin     DNS        0.0073604213
                  INT        0.0073604213     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015630641
                  INT       -0.0015630641     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0283997183
 <SCF>:     TOTDOSEF    25.5641720526  TOTDOSEFX   25.5641720526

 <CHRDNS>:  TOTNOS       9.0283997183  DQ           0.0083997183
 <CHRDNS>:  TOTDOS      25.5641720526  TOTDOSX     25.5641720526


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00839972 els.
 E_F CORRECTION     -0.00032857
 NEW FERMI ENERGY    0.70178802


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0836   1.0526    0.0054  -0.0012  -0.00000  0.00000    -3.13 s      0.14
  p    1.2525   1.5297    0.0556  -0.0050   0.00104 -0.00002     0.02 ns     0.00
  d    1.3293   0.3135    0.0976   0.0012  -0.00271 -0.00003    -0.01 cor    0.14
  f    0.3657   0.0597    0.0199   0.0006  -0.00059  0.00003   -0.01
 sum   3.0311   2.9556    0.1786  -0.0043  -0.00227 -0.00002    -3.13 v+c   -2.99
 E_band         1.28338032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5622    0.0045  -0.0016  -0.00000  0.00000    -8.13 s      2.75
  p    1.9569   0.6498   -0.0400  -0.0030   0.00030 -0.00008    -0.08 ns    -0.02
  d   16.2355   2.6142   -1.3245  -0.0336   0.10803 -0.00056    -0.01 cor    2.73
  f    0.3569   0.0667    0.0189   0.0005  -0.00031  0.00003   -0.01
 sum  18.6558   3.8929   -1.3412  -0.0377   0.10802 -0.00061    -8.23 v+c   -5.50
 E_band         2.24017851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6065    0.0047  -0.0020  -0.00000  0.00000   -10.09 s      5.88
  p    1.8080   0.7171   -0.0167  -0.0040   0.00048 -0.00007    -0.04 ns    -0.03
  d   13.8242   3.5962   -0.2875  -0.0698   0.05043  0.00080     0.47 cor    5.85
  f    0.3467   0.0634    0.0184   0.0005  -0.00032  0.00003   -0.01
 sum  16.0818   4.9833   -0.2811  -0.0752   0.05058  0.00076    -9.67 v+c   -3.82
 E_band         2.88463651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6419    0.0045   0.0003  -0.00000 -0.00000     3.67 s    -16.86
  p    1.7527   0.7619   -0.0123  -0.0005   0.00063 -0.00009    -0.10 ns     0.08
  d   11.7680   4.5959   -0.2981   0.0793   0.06073 -0.00068    -0.57 cor  -16.78
  f    0.3356   0.0606    0.0186   0.0006  -0.00028  0.00003   -0.01
 sum  13.9585   6.0602   -0.2873   0.0797   0.06108 -0.00074     3.00 v+c  -13.79
 E_band         3.50661154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1873   0.5482    0.0153  -0.0011  -0.00000  0.00000    -5.43 s      2.75
  p    1.3985   0.7387    0.0050  -0.0029  -0.00087 -0.00001     0.01 ns    -0.02
  d   10.0377   2.5885    0.3535  -0.0247  -0.01562 -0.00031     0.00 cor    2.73
  f    0.2875   0.0696   -0.0001  -0.0001  -0.00068 -0.00001    0.00
 sum  11.9110   3.9451    0.3737  -0.0287  -0.01717 -0.00033    -5.41 v+c   -2.68
 E_band         2.14787442 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1929   0.5884    0.0162  -0.0014  -0.00000  0.00000    -6.72 s      4.92
  p    1.3510   0.7948    0.0132  -0.0034  -0.00085 -0.00001     0.02 ns    -0.02
  d   15.7678   3.5847    0.7684  -0.0471  -0.02461 -0.00010     0.12 cor    4.89
  f    0.2758   0.0666   -0.0003  -0.0001  -0.00067 -0.00001    0.00
 sum  17.5876   5.0345    0.7974  -0.0519  -0.02613 -0.00012    -6.58 v+c   -1.69
 E_band         2.78757325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.2003   0.6164    0.0170   0.0032  -0.00000 -0.00000    19.12 s    -40.45
  p    1.3506   0.8250    0.0119   0.0034  -0.00078 -0.00006    -0.11 ns     0.18
  d   22.8641   4.6091    2.8625   0.3813   0.13099 -0.00720    -4.43 cor  -40.28
  f    0.2646   0.0637    0.0001   0.0001  -0.00064 -0.00001   -0.02
 sum  24.6798   6.1142    2.8915   0.3880   0.12957 -0.00726    14.58 v+c  -25.70
 E_band         3.43945045 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5642   9.0200             0.0645           -0.00194
 E_band         4.88211882 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955579240509307     
 <SCF>:   QEL    21.892861769241946     
 <SCF>:   QEL    22.983287064617503     
 <SCF>:   QEL    24.060242261401374     
 <SCF>:   QEL    21.945090230042695     
 <SCF>:   QEL    23.034540163157097     
 <SCF>:   QEL    24.114232352945372     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95558  -0.04442   0.00000    1  -0.01083   0.00759
       2   721  22  21.89286  -0.10714  -0.00000    1  -0.01083   0.00759
       3   721  23  22.98329  -0.01671   0.00000    1  -0.01083   0.00759
       4   721  24  24.06024   0.06024   0.00000    1  -0.01083   0.00759
       5   721  22  21.94509  -0.05491   0.00000    2   0.01083  -0.00759
       6   721  23  23.03454   0.03454   0.00000    2   0.01083  -0.00759
       7   721  24  24.11423   0.11423   0.00000    2   0.01083  -0.00759

     total energy       -3094.24290889

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751065
 *******************************************************************************

     rms-error for type  1:  V =  3.1751D-03     B =  9.1424D-04
     rms-error for type  2:  V =  1.4371D-02     B =  1.3694D-03
     rms-error for type  3:  V =  9.3001D-03     B =  1.7040D-03
     rms-error for type  4:  V =  9.8552D-03     B =  1.3452D-02
     rms-error for type  5:  V =  1.3414D-03     B =  8.0248D-04
     rms-error for type  6:  V =  2.0677D-03     B =  6.2188D-04
     rms-error for type  7:  V =  4.0090D-03     B =  4.2818D-03
     iter.  21     average:  V =  1.4371D-02     B =  1.3452D-02

     execution time for last iteration        14.664 sec


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


 *******************************************************************************
  21 ERR 0.144E-01 0.135E-01 EF  0.70179 -0.00033 D  25.564 M   0.0645  -0.0019
     ETOT      -3094.24290889    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386160     2     2    core     -
          Al     1  13   2  s  1/2      -6.749967     2     4    core     -
          Al     1  13   2  p  1/2      -3.993124
          Al     1  13   2  p  3/2      -3.960804     6    10    core     -

          Ti     2  22   1  s  1/2    -355.614276     2     2    core     -
          Ti     2  22   2  s  1/2     -38.124521     2     4    core     -
          Ti     2  22   2  p  1/2     -31.680434
          Ti     2  22   2  p  3/2     -31.257430     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361908     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678273
          Ti     2  22   3  p  3/2      -1.630195     6    18    core     -

          V      3  23   1  s  1/2    -392.025424     2     2    core     -
          V      3  23   2  s  1/2     -42.981137     2     4    core     -
          V      3  23   2  p  1/2     -36.105472
          V      3  23   2  p  3/2     -35.585182     6    10    core     -
          V      3  23   3  s  1/2      -3.928104     2    12    core     -
          V      3  23   3  p  1/2      -2.072093
          V      3  23   3  p  3/2      -2.010678     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200446     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047556     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735572
          Cr     4  24   2  p  3/2     -40.101995     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487543     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457335
          Cr     4  24   3  p  3/2      -2.380636     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652751     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165903     2     4    core     -
          Ti     5  22   2  p  1/2     -31.721493
          Ti     5  22   2  p  3/2     -31.298505     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395256     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709386
          Ti     5  22   3  p  3/2      -1.661087     6    18    core     -

          V      6  23   1  s  1/2    -392.059687     2     2    core     -
          V      6  23   2  s  1/2     -43.016013     2     4    core     -
          V      6  23   2  p  1/2     -36.140262
          V      6  23   2  p  3/2     -35.619974     6    10    core     -
          V      6  23   3  s  1/2      -3.957692     2    12    core     -
          V      6  23   3  p  1/2      -2.100182
          V      6  23   3  p  3/2      -2.038593     6    18    core     -

          Cr     7  24   1  s  1/2    -430.220788     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066091     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754268
          Cr     7  24   2  p  3/2     -40.120678     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504229     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473254
          Cr     7  24   3  p  3/2      -2.396457     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38620057      -345270.430    -0.997
   1   1s1/2  1/2  -1   2    -109.38611935       345270.581     0.997
                                                      0.151    -0.000

   1   2s1/2 -1/2  -1  12      -6.75001564       -23336.169    -1.000
   1   2s1/2  1/2  -1   3      -6.74991870        23336.157     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96086293        -3543.638    -1.000
   1   2p3/2 -1/2  -2   4      -3.96082347        -1184.845    -0.330
   1   2p1/2 -1/2   1   5      -3.99310440        -6001.182     0.330
   1   2p3/2  1/2  -2   3      -3.96078410         1177.623     0.336
   1   2p1/2  1/2   1   3      -3.99314375         6008.389    -0.336
   1   2p3/2  3/2  -2   3      -3.96074483         3543.652     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000005

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61429425     -1761355.242    -0.992
   2   1s1/2  1/2  -1   2    -355.61425756      1761355.352     0.992
                                                      0.110    -0.000

   2   2s1/2 -1/2  -1   8     -38.12480508      -154129.173    -0.999
   2   2s1/2  1/2  -1   3     -38.12423712       154132.090     0.999
                                                      2.917    -0.000

   2   2p3/2 -3/2  -2  10     -31.25766116       -25846.395    -0.998
   2   2p3/2 -1/2  -2   3     -31.25750716        -8623.439    -0.332
   2   2p1/2 -1/2   1   5     -31.68035877       -45060.762     0.331
   2   2p3/2  1/2  -2   3     -31.25735326         8607.681     0.334
   2   2p1/2  1/2   1   3     -31.68050995        45076.021    -0.333
   2   2p3/2  3/2  -2   3     -31.25719947        25846.889     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36274283       -21218.963    -1.000
   2   3s1/2  1/2  -1   3      -3.36107346        21218.673     1.000
                                                     -0.290     0.000

   2   3p3/2 -3/2  -2  14      -1.63102657        -2965.674    -1.000
   2   3p3/2 -1/2  -2   4      -1.63045958        -1018.790    -0.302
   2   3p1/2 -1/2   1   5      -1.67800902        -5155.648     0.302
   2   3p3/2  1/2  -2   4      -1.62990582          961.197     0.363
   2   3p1/2  1/2   1   4      -1.67856329         5213.287    -0.363
   2   3p3/2  3/2  -2   3      -1.62936438         2965.612     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      2.715
                                      (S)             2.737
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001543

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02544639     -2023731.981    -0.991
   3   1s1/2  1/2  -1   2    -392.02540251      2023732.251     0.991
                                                      0.270    -0.000

   3   2s1/2 -1/2  -1   7     -42.98186218      -180153.569    -0.998
   3   2s1/2  1/2  -1   3     -42.98041118       180161.346     0.998
                                                      7.777    -0.000

   3   2p3/2 -3/2  -2   9     -35.58575976       -30275.335    -0.998
   3   2p3/2 -1/2  -2   3     -35.58537401       -10110.844    -0.331
   3   2p1/2 -1/2   1   5     -36.10528389       -52995.112     0.330
   3   2p3/2  1/2  -2   3     -35.58498882        10073.273     0.335
   3   2p1/2  1/2   1   3     -36.10566141        53031.352    -0.334
   3   2p3/2  3/2  -2   3     -35.58460419        30276.649     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.92999781       -25387.334    -1.000
   3   3s1/2  1/2  -1   3      -3.92621027        25385.128     1.000
                                                     -2.206     0.000

   3   3p3/2 -3/2  -2  14      -2.01253936        -3598.916    -1.000
   3   3p3/2 -1/2  -2   4      -2.01124734        -1266.349    -0.278
   3   3p1/2 -1/2   1   5      -2.07152268        -6254.151     0.278
   3   3p3/2  1/2  -2   4      -2.01000858         1143.578     0.385
   3   3p1/2  1/2   1   4      -2.07276462         6377.404    -0.385
   3   3p3/2  3/2  -2   3      -2.00881700         3598.419     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      5.808
                                      (S)             5.841
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001289

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20045923     -2312156.982    -0.990
   4   1s1/2  1/2  -1   2    -430.20043222      2312156.226     0.990
                                                     -0.755     0.000

   4   2s1/2 -1/2  -1   7     -48.04489375      -209120.824    -0.998
   4   2s1/2  1/2  -1   3     -48.05021907       209090.762     0.998
                                                    -30.062     0.000

   4   2p3/2 -3/2  -2   9     -40.09991997       -35188.284    -0.998
   4   2p3/2 -1/2  -2   4     -40.10129784       -11664.780    -0.338
   4   2p1/2 -1/2   1   5     -40.73625442       -61942.943     0.337
   4   2p3/2  1/2  -2   3     -40.10268156        11793.625     0.327
   4   2p1/2  1/2   1   3     -40.73490196        61819.251    -0.326
   4   2p3/2  3/2  -2   3     -40.10407123        35183.208     0.998
                                                      0.077     0.000

   4   3s1/2 -1/2  -1  11      -4.48131064       -29932.372    -1.000
   4   3s1/2  1/2  -1   3      -4.49377514        29946.121     1.000
                                                     13.749    -0.000

   4   3p3/2 -3/2  -2  13      -2.37459511        -4282.536    -1.000
   4   3p3/2 -1/2  -2   4      -2.37822093        -1279.433    -0.462
   4   3p1/2 -1/2   1   5      -2.45976051        -7711.974     0.462
   4   3p3/2  1/2  -2   4      -2.38220421         1663.003     0.183
   4   3p1/2  1/2   1   4      -2.45575739         7325.285    -0.183
   4   3p3/2  3/2  -2   3      -2.38667729         4285.656     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -16.990
                                      (S)           -17.069
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001359

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65276439     -1761352.764    -0.992
   5   1s1/2  1/2  -1   2    -355.65273688      1761352.875     0.992
                                                      0.111    -0.000

   5   2s1/2 -1/2  -1   8     -38.16618094      -154127.270    -0.999
   5   2s1/2  1/2  -1   3     -38.16562552       154130.168     0.999
                                                      2.897    -0.000

   5   2p3/2 -3/2  -2  10     -31.29872936       -25845.577    -0.998
   5   2p3/2 -1/2  -2   3     -31.29857959        -8622.948    -0.332
   5   2p1/2 -1/2   1   5     -31.72141924       -45059.519     0.331
   5   2p3/2  1/2  -2   3     -31.29842991         8607.624     0.334
   5   2p1/2  1/2   1   3     -31.72156620        45074.347    -0.333
   5   2p3/2  3/2  -2   3     -31.29828034        25846.067     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39607289       -21265.307    -1.000
   5   3s1/2  1/2  -1   3      -3.39443938        21265.017     1.000
                                                     -0.291     0.000

   5   3p3/2 -3/2  -2  15      -1.66189980        -2976.467    -1.000
   5   3p3/2 -1/2  -2   4      -1.66134540        -1021.665    -0.303
   5   3p1/2 -1/2   1   5      -1.70912704        -5174.750     0.303
   5   3p3/2  1/2  -2   4      -1.66080359          965.378     0.363
   5   3p1/2  1/2   1   4      -1.70966934         5231.087    -0.362
   5   3p3/2  3/2  -2   3      -1.66027355         2976.403     1.000
                                                     -0.014     0.000

  ---------------------------------------------------------
                                                      2.698
                                      (S)             2.717
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001219

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05970327     -2023732.629    -0.991
   6   1s1/2  1/2  -1   2    -392.05967078      2023732.856     0.991
                                                      0.227    -0.000

   6   2s1/2 -1/2  -1   7     -43.01662582      -180154.431    -0.998
   6   2s1/2  1/2  -1   3     -43.01540035       180161.023     0.998
                                                      6.592    -0.000

   6   2p3/2 -3/2  -2   9     -35.62046163       -30275.314    -0.998
   6   2p3/2 -1/2  -2   3     -35.62013640       -10107.842    -0.331
   6   2p1/2 -1/2   1   5     -36.14010290       -52997.742     0.330
   6   2p3/2  1/2  -2   3     -35.61981157        10076.159     0.334
   6   2p1/2  1/2   1   3     -36.14042123        53028.297    -0.333
   6   2p3/2  3/2  -2   3     -35.61948713        30276.428     0.998
                                                     -0.014    -0.000

   6   3s1/2 -1/2  -1  10      -3.95928349       -25421.630    -1.000
   6   3s1/2  1/2  -1   3      -3.95610057        25419.672     1.000
                                                     -1.958     0.000

   6   3p3/2 -3/2  -2  14      -2.04015550        -3607.318    -1.000
   6   3p3/2 -1/2  -2   4      -2.03907774        -1257.660    -0.287
   6   3p1/2 -1/2   1   5      -2.09969587        -6280.003     0.287
   6   3p3/2  1/2  -2   4      -2.03803708         1154.675     0.377
   6   3p1/2  1/2   1   4      -2.10073931         6383.419    -0.377
   6   3p3/2  3/2  -2   3      -2.03702995         3606.878     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.837
                                      (S)             4.861
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000847

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22076833     -2312162.128    -0.990
   7   1s1/2  1/2  -1   2    -430.22080851      2312160.141     0.990
                                                     -1.987     0.000

   7   2s1/2 -1/2  -1   7     -48.05997804      -209142.412    -0.998
   7   2s1/2  1/2  -1   3     -48.07220464       209074.251     0.998
                                                    -68.161     0.000

   7   2p3/2 -3/2  -2   9     -40.11589252       -35192.156    -0.998
   7   2p3/2 -1/2  -2   4     -40.11905184       -11583.537    -0.346
   7   2p1/2 -1/2   1   5     -40.75585975       -62022.290     0.345
   7   2p3/2  1/2  -2   3     -40.12224206        11880.661     0.319
   7   2p1/2  1/2   1   3     -40.75274031        61736.853    -0.318
   7   2p3/2  3/2  -2   3     -40.12546412        35180.643     0.998
                                                      0.174     0.000

   7   3s1/2 -1/2  -1  11      -4.48989586       -29940.252    -1.000
   7   3s1/2  1/2  -1   3      -4.51856284        29969.853     1.000
                                                     29.601    -0.000

   7   3p3/2 -3/2  -2  14      -2.38252889        -4285.070    -1.000
   7   3p3/2 -1/2  -2   4      -2.38984889        -1189.446    -0.594
   7   3p1/2 -1/2   1   5      -2.47988549        -7812.487     0.594
   7   3p3/2  1/2  -2   4      -2.39862635         2102.141    -0.032
   7   3p1/2  1/2   1   4      -2.47106540         6893.100     0.032
   7   3p3/2  3/2  -2   3      -2.41038792         4291.765     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -40.370
                                      (S)           -40.547
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002432


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359510219
                  INT       -0.0359510219     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005795247
                  INT       -0.0005795247     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000209457
                  INT        0.0000209457     RAT   1.0000000000
 IT   2  charge   DNS       -0.0046587689
                  INT       -0.0046587689     RAT   1.0000000000
 IT   2  spin     DNS       -0.0050576365
                  INT       -0.0050576365     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001631566
                  INT       -0.0001631566     RAT   1.0000000000
 IT   3  charge   DNS        0.0112775480
                  INT        0.0112775480     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075259319
                  INT       -0.0075259319     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001021577
                  INT        0.0001021577     RAT   1.0000000000
 IT   4  charge   DNS        0.0123560618
                  INT        0.0123560618     RAT   1.0000000000
 IT   4  spin     DNS       -0.0080124970
                  INT       -0.0080124970     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001691300
                  INT        0.0001691300     RAT   1.0000000000
 IT   5  charge   DNS       -0.0629234236
                  INT       -0.0629234236     RAT   1.0000000000
 IT   5  spin     DNS       -0.0033133263
                  INT       -0.0033133263     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000833066
                  INT       -0.0000833066     RAT   1.0000000000
 IT   6  charge   DNS       -0.0672884403
                  INT       -0.0672884403     RAT   1.0000000000
 IT   6  spin     DNS       -0.0037580224
                  INT       -0.0037580224     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002185355
                  INT       -0.0002185355     RAT   1.0000000000
 IT   7  charge   DNS       -0.0581361893
                  INT       -0.0581361893     RAT   1.0000000000
 IT   7  spin     DNS        0.0068889311
                  INT        0.0068889311     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015294785
                  INT       -0.0015294785     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0193016195
 <SCF>:     TOTDOSEF    25.6074139455  TOTDOSEFX   25.6074139455

 <CHRDNS>:  TOTNOS       9.0193016195  DQ          -0.0006983805
 <CHRDNS>:  TOTDOS      25.6074139455  TOTDOSX     25.6074139455


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00069838 els.
 E_F CORRECTION      0.00002727
 NEW FERMI ENERGY    0.70181529


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0839   1.0526    0.0052  -0.0012  -0.00000  0.00000    -3.15 s      0.14
  p    1.2581   1.5298    0.0526  -0.0050   0.00098 -0.00002     0.02 ns     0.00
  d    1.3218   0.3135    0.0958   0.0012  -0.00258 -0.00003    -0.01 cor    0.14
  f    0.3642   0.0597    0.0195   0.0006  -0.00052  0.00003   -0.01
 sum   3.0280   2.9557    0.1731  -0.0043  -0.00213 -0.00002    -3.16 v+c   -3.02
 E_band         1.28352448 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1073   0.5622    0.0042  -0.0016  -0.00000  0.00000    -8.17 s      2.74
  p    1.9835   0.6499   -0.0487  -0.0030   0.00027 -0.00008    -0.08 ns    -0.02
  d   16.4434   2.6140   -1.3681  -0.0334   0.10821 -0.00058    -0.02 cor    2.72
  f    0.3558   0.0667    0.0185   0.0005  -0.00025  0.00003   -0.01
 sum  18.8900   3.8929   -1.3941  -0.0375   0.10823 -0.00063    -8.27 v+c   -5.56
 E_band         2.24026614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1037   0.6065    0.0044  -0.0020  -0.00000  0.00000   -10.11 s      5.84
  p    1.8308   0.7172   -0.0242  -0.0040   0.00045 -0.00007    -0.04 ns    -0.03
  d   14.0054   3.5961   -0.3338  -0.0696   0.05182  0.00079     0.46 cor    5.81
  f    0.3455   0.0634    0.0181   0.0005  -0.00026  0.00003   -0.01
 sum  16.2855   4.9833   -0.3356  -0.0751   0.05201  0.00075    -9.69 v+c   -3.88
 E_band         2.88483325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1030   0.6418    0.0042   0.0003  -0.00000 -0.00000     3.76 s    -17.07
  p    1.7739   0.7619   -0.0196  -0.0005   0.00061 -0.00009    -0.10 ns     0.08
  d   11.8806   4.5957   -0.3492   0.0804   0.06204 -0.00069    -0.57 cor  -16.99
  f    0.3345   0.0606    0.0182   0.0006  -0.00022  0.00003   -0.01
 sum  14.0920   6.0600   -0.3463   0.0808   0.06243 -0.00075     3.08 v+c  -13.91
 E_band         3.50678520 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1869   0.5483    0.0149  -0.0011  -0.00000  0.00000    -5.45 s      2.72
  p    1.4130   0.7388   -0.0001  -0.0029  -0.00084 -0.00001     0.01 ns    -0.02
  d   10.0338   2.5885    0.3333  -0.0247  -0.01542 -0.00031     0.00 cor    2.70
  f    0.2891   0.0696   -0.0008  -0.0000  -0.00070 -0.00001    0.00
 sum  11.9228   3.9452    0.3472  -0.0288  -0.01697 -0.00033    -5.43 v+c   -2.74
 E_band         2.14805812 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1925   0.5884    0.0157  -0.0014  -0.00000  0.00000    -6.74 s      4.86
  p    1.3640   0.7949    0.0085  -0.0034  -0.00083 -0.00001     0.02 ns    -0.02
  d   15.7077   3.5846    0.7490  -0.0471  -0.02605 -0.00010     0.12 cor    4.84
  f    0.2774   0.0666   -0.0011  -0.0000  -0.00068 -0.00001   -0.00
 sum  17.5416   5.0345    0.7722  -0.0519  -0.02756 -0.00012    -6.59 v+c   -1.76
 E_band         2.78776096 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6164    0.0165   0.0032  -0.00000 -0.00000    19.14 s    -40.55
  p    1.3632   0.8251    0.0072   0.0034  -0.00076 -0.00006    -0.11 ns     0.18
  d   22.7210   4.6089    2.8270   0.3814   0.12209 -0.00719    -4.43 cor  -40.37
  f    0.2662   0.0637   -0.0006   0.0001  -0.00066 -0.00001   -0.02
 sum  24.5502   6.1142    2.8501   0.3882   0.12067 -0.00726    14.59 v+c  -25.78
 E_band         3.43962579 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.6074   9.0200             0.0649           -0.00194
 E_band         4.88246361 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955662233177737     
 <SCF>:   QEL    21.892884425381226     
 <SCF>:   QEL    22.983320304254832     
 <SCF>:   QEL    24.060049370618923     
 <SCF>:   QEL    21.945156183698742     
 <SCF>:   QEL    23.034515288401408     
 <SCF>:   QEL    24.114153554001806     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95566  -0.04434  -0.00000    1  -0.01083   0.00759
       2   721  22  21.89288  -0.10712   0.00000    1  -0.01083   0.00759
       3   721  23  22.98332  -0.01668  -0.00000    1  -0.01083   0.00759
       4   721  24  24.06005   0.06005   0.00000    1  -0.01083   0.00759
       5   721  22  21.94516  -0.05484  -0.00000    2   0.01083  -0.00759
       6   721  23  23.03452   0.03452  -0.00000    2   0.01083  -0.00759
       7   721  24  24.11415   0.11415  -0.00000    2   0.01083  -0.00759

     total energy       -3094.24289558

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751075
 *******************************************************************************

     rms-error for type  1:  V =  3.3793D-03     B =  8.5276D-04
     rms-error for type  2:  V =  1.3803D-02     B =  1.3591D-03
     rms-error for type  3:  V =  9.3344D-03     B =  1.7730D-03
     rms-error for type  4:  V =  6.8269D-03     B =  1.3706D-02
     rms-error for type  5:  V =  1.3090D-03     B =  7.1086D-04
     rms-error for type  6:  V =  2.6978D-03     B =  5.2026D-04
     rms-error for type  7:  V =  3.3399D-03     B =  4.5081D-03
     iter.  22     average:  V =  1.3803D-02     B =  1.3706D-02

     execution time for last iteration        14.668 sec


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


 *******************************************************************************
  22 ERR 0.138E-01 0.137E-01 EF  0.70182  0.00003 D  25.607 M   0.0649  -0.0019
     ETOT      -3094.24289558    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386198     2     2    core     -
          Al     1  13   2  s  1/2      -6.750066     2     4    core     -
          Al     1  13   2  p  1/2      -3.993214
          Al     1  13   2  p  3/2      -3.960894     6    10    core     -

          Ti     2  22   1  s  1/2    -355.614177     2     2    core     -
          Ti     2  22   2  s  1/2     -38.124430     2     4    core     -
          Ti     2  22   2  p  1/2     -31.680340
          Ti     2  22   2  p  3/2     -31.257337     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361914     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678286
          Ti     2  22   3  p  3/2      -1.630209     6    18    core     -

          V      3  23   1  s  1/2    -392.025399     2     2    core     -
          V      3  23   2  s  1/2     -42.981072     2     4    core     -
          V      3  23   2  p  1/2     -36.105410
          V      3  23   2  p  3/2     -35.585120     6    10    core     -
          V      3  23   3  s  1/2      -3.928086     2    12    core     -
          V      3  23   3  p  1/2      -2.072080
          V      3  23   3  p  3/2      -2.010666     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200657     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047617     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735651
          Cr     4  24   2  p  3/2     -40.102073     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487549     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457340
          Cr     4  24   3  p  3/2      -2.380641     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652644     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165804     2     4    core     -
          Ti     5  22   2  p  1/2     -31.721391
          Ti     5  22   2  p  3/2     -31.298403     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395230     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709364
          Ti     5  22   3  p  3/2      -1.661065     6    18    core     -

          V      6  23   1  s  1/2    -392.059662     2     2    core     -
          V      6  23   2  s  1/2     -43.015966     2     4    core     -
          V      6  23   2  p  1/2     -36.140216
          V      6  23   2  p  3/2     -35.619928     6    10    core     -
          V      6  23   3  s  1/2      -3.957683     2    12    core     -
          V      6  23   3  p  1/2      -2.100175
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.220939     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066127     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754318
          Cr     7  24   2  p  3/2     -40.120726     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504253     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473277
          Cr     7  24   3  p  3/2      -2.396481     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38623760      -345270.466    -0.997
   1   1s1/2  1/2  -1   2    -109.38615779       345270.614     0.997
                                                      0.149    -0.000

   1   2s1/2 -1/2  -1  12      -6.75011354       -23336.112    -1.000
   1   2s1/2  1/2  -1   3      -6.75001836        23336.100     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96095157        -3543.625    -1.000
   1   2p3/2 -1/2  -2   4      -3.96091282        -1184.775    -0.330
   1   2p1/2 -1/2   1   5      -3.99319430        -6001.224     0.330
   1   2p3/2  1/2  -2   3      -3.96087415         1177.683     0.336
   1   2p1/2  1/2   1   3      -3.99323295         6008.303    -0.336
   1   2p3/2  3/2  -2   3      -3.96083558         3543.639     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (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    -355.61419504     -1761355.277    -0.992
   2   1s1/2  1/2  -1   2    -355.61415871      1761355.389     0.992
                                                      0.112    -0.000

   2   2s1/2 -1/2  -1   8     -38.12471791      -154129.086    -0.999
   2   2s1/2  1/2  -1   3     -38.12414286       154132.045     0.999
                                                      2.958    -0.000

   2   2p3/2 -3/2  -2  10     -31.25757027       -25846.379    -0.998
   2   2p3/2 -1/2  -2   3     -31.25741442        -8623.529    -0.332
   2   2p1/2 -1/2   1   5     -31.68026402       -45060.651     0.331
   2   2p3/2  1/2  -2   3     -31.25725869         8607.583     0.334
   2   2p1/2  1/2   1   3     -31.68041699        45076.090    -0.333
   2   2p3/2  3/2  -2   3     -31.25710306        25846.880     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36275991       -21218.700    -1.000
   2   3s1/2  1/2  -1   3      -3.36106887        21218.406     1.000
                                                     -0.293     0.000

   2   3p3/2 -3/2  -2  14      -1.63105038        -2965.623    -1.000
   2   3p3/2 -1/2  -2   4      -1.63047590        -1019.183    -0.302
   2   3p1/2 -1/2   1   5      -1.67801798        -5155.146     0.301
   2   3p3/2  1/2  -2   4      -1.62991498          960.845     0.364
   2   3p1/2  1/2   1   4      -1.67857940         5213.532    -0.364
   2   3p3/2  3/2  -2   3      -1.62936671         2965.559     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      2.754
                                      (S)             2.777
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001562

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02542051     -2023732.081    -0.991
   3   1s1/2  1/2  -1   2    -392.02537714      2023732.353     0.991
                                                      0.272    -0.000

   3   2s1/2 -1/2  -1   7     -42.98180722      -180153.554    -0.998
   3   2s1/2  1/2  -1   3     -42.98033631       180161.445     0.998
                                                      7.891    -0.000

   3   2p3/2 -3/2  -2   9     -35.58570528       -30275.337    -0.998
   3   2p3/2 -1/2  -2   3     -35.58531435       -10111.101    -0.331
   3   2p1/2 -1/2   1   5     -36.10521939       -52994.888     0.330
   3   2p3/2  1/2  -2   3     -35.58492401        10073.027     0.335
   3   2p1/2  1/2   1   3     -36.10560196        53031.612    -0.334
   3   2p3/2  3/2  -2   3     -35.58453423        30276.670     0.998
                                                     -0.017    -0.000

   3   3s1/2 -1/2  -1  10      -3.93000621       -25387.142    -1.000
   3   3s1/2  1/2  -1   3      -3.92616671        25384.897     1.000
                                                     -2.244     0.000

   3   3p3/2 -3/2  -2  14      -2.01255215        -3598.878    -1.000
   3   3p3/2 -1/2  -2   4      -2.01124182        -1267.321    -0.277
   3   3p1/2 -1/2   1   5      -2.07150235        -6253.087     0.277
   3   3p3/2  1/2  -2   4      -2.00998626         1142.873     0.386
   3   3p1/2  1/2   1   4      -2.07276115         6378.026    -0.386
   3   3p3/2  3/2  -2   3      -2.00877912         3598.372     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      5.886
                                      (S)             5.919
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001304

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20067102     -2312157.191    -0.990
   4   1s1/2  1/2  -1   2    -430.20064339      2312156.471     0.990
                                                     -0.720     0.000

   4   2s1/2 -1/2  -1   7     -48.04506445      -209120.518    -0.998
   4   2s1/2  1/2  -1   3     -48.05016935       209091.686     0.998
                                                    -28.832     0.000

   4   2p3/2 -3/2  -2   9     -40.10008385       -35188.251    -0.998
   4   2p3/2 -1/2  -2   4     -40.10140468       -11667.431    -0.338
   4   2p1/2 -1/2   1   5     -40.73630486       -61940.544     0.337
   4   2p3/2  1/2  -2   3     -40.10273090        11790.920     0.327
   4   2p1/2  1/2   1   3     -40.73500863        61821.997    -0.326
   4   2p3/2  3/2  -2   3     -40.10406257        35183.382     0.998
                                                      0.074     0.000

   4   3s1/2 -1/2  -1  11      -4.48157670       -29932.628    -1.000
   4   3s1/2  1/2  -1   3      -4.49352124        29945.858     1.000
                                                     13.229    -0.000

   4   3p3/2 -3/2  -2  13      -2.37485297        -4282.600    -1.000
   4   3p3/2 -1/2  -2   4      -2.37834219        -1284.107    -0.457
   4   3p1/2 -1/2   1   5      -2.45964895        -7707.252     0.457
   4   3p3/2  1/2  -2   4      -2.38216216         1651.340     0.190
   4   3p1/2  1/2   1   4      -2.45580989         7337.017    -0.189
   4   3p3/2  3/2  -2   3      -2.38642940         4285.603     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -16.247
                                      (S)           -16.322
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001298

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65265719     -1761352.803    -0.992
   5   1s1/2  1/2  -1   2    -355.65263014      1761352.913     0.992
                                                      0.110    -0.000

   5   2s1/2 -1/2  -1   8     -38.16607913      -154127.235    -0.999
   5   2s1/2  1/2  -1   3     -38.16552976       154130.103     0.999
                                                      2.867    -0.000

   5   2p3/2 -3/2  -2  10     -31.29862536       -25845.569    -0.998
   5   2p3/2 -1/2  -2   3     -31.29847722        -8622.860    -0.332
   5   2p1/2 -1/2   1   5     -31.72131833       -45059.584     0.331
   5   2p3/2  1/2  -2   3     -31.29832919         8607.704     0.334
   5   2p1/2  1/2   1   3     -31.72146367        45074.249    -0.333
   5   2p3/2  3/2  -2   3     -31.29818126        25846.055     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39603819       -21265.113    -1.000
   5   3s1/2  1/2  -1   3      -3.39442178        21264.827     1.000
                                                     -0.286     0.000

   5   3p3/2 -3/2  -2  15      -1.66186948        -2976.430    -1.000
   5   3p3/2 -1/2  -2   4      -1.66132096        -1021.332    -0.303
   5   3p1/2 -1/2   1   5      -1.70910711        -5175.008     0.303
   5   3p3/2  1/2  -2   4      -1.66078477          965.630     0.362
   5   3p1/2  1/2   1   4      -1.70964378         5230.759    -0.362
   5   3p3/2  3/2  -2   3      -1.66026010         2976.367     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.672
                                      (S)             2.691
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001209

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05967815     -2023732.710    -0.991
   6   1s1/2  1/2  -1   2    -392.05964639      2023732.936     0.991
                                                      0.225    -0.000

   6   2s1/2 -1/2  -1   7     -43.01657607      -180154.463    -0.998
   6   2s1/2  1/2  -1   3     -43.01535576       180161.032     0.998
                                                      6.569    -0.000

   6   2p3/2 -3/2  -2   9     -35.62041322       -30275.321    -0.998
   6   2p3/2 -1/2  -2   3     -35.62008943       -10107.773    -0.331
   6   2p1/2 -1/2   1   5     -36.14005747       -52997.820     0.330
   6   2p3/2  1/2  -2   3     -35.61976604        10076.230     0.334
   6   2p1/2  1/2   1   3     -36.14037438        53028.239    -0.333
   6   2p3/2  3/2  -2   3     -35.61944304        30276.431     0.998
                                                     -0.014    -0.000

   6   3s1/2 -1/2  -1  10      -3.95926770       -25421.476    -1.000
   6   3s1/2  1/2  -1   3      -3.95609798        25419.520     1.000
                                                     -1.955     0.000

   6   3p3/2 -3/2  -2  14      -2.04014260        -3607.289    -1.000
   6   3p3/2 -1/2  -2   4      -2.03906951        -1257.403    -0.287
   6   3p1/2 -1/2   1   5      -2.09969092        -6280.202     0.287
   6   3p3/2  1/2  -2   4      -2.03803321         1154.850     0.377
   6   3p1/2  1/2   1   4      -2.10073000         6383.185    -0.377
   6   3p3/2  3/2  -2   3      -2.03703016         3606.850     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.815
                                      (S)             4.839
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000844

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22091882     -2312162.307    -0.990
   7   1s1/2  1/2  -1   2    -430.22095900      2312160.329     0.990
                                                     -1.978     0.000

   7   2s1/2 -1/2  -1   7     -48.06004069      -209142.485    -0.998
   7   2s1/2  1/2  -1   3     -48.07221460       209074.616     0.998
                                                    -67.869     0.000

   7   2p3/2 -3/2  -2   9     -40.11596186       -35192.182    -0.998
   7   2p3/2 -1/2  -2   4     -40.11910769       -11584.166    -0.346
   7   2p1/2 -1/2   1   5     -40.75590250       -62021.791     0.345
   7   2p3/2  1/2  -2   3     -40.12228416        11880.009     0.319
   7   2p1/2  1/2   1   3     -40.75279651        61737.586    -0.318
   7   2p3/2  3/2  -2   3     -40.12549220        35180.718     0.998
                                                      0.174     0.000

   7   3s1/2 -1/2  -1  11      -4.48998207       -29940.225    -1.000
   7   3s1/2  1/2  -1   3      -4.51852365        29969.723     1.000
                                                     29.498    -0.000

   7   3p3/2 -3/2  -2  14      -2.38261367        -4285.073    -1.000
   7   3p3/2 -1/2  -2   4      -2.38990878        -1189.807    -0.593
   7   3p1/2 -1/2   1   5      -2.47987226        -7812.096     0.593
   7   3p3/2  1/2  -2   4      -2.39865173         2098.243    -0.030
   7   3p1/2  1/2   1   4      -2.47108683         6896.991     0.030
   7   3p3/2  3/2  -2   3      -2.41035003         4291.745     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -40.173
                                      (S)           -40.349
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002421


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359659719
                  INT       -0.0359659719     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005598016
                  INT       -0.0005598016     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000208888
                  INT        0.0000208888     RAT   1.0000000000
 IT   2  charge   DNS       -0.0045957959
                  INT       -0.0045957959     RAT   1.0000000000
 IT   2  spin     DNS       -0.0051132250
                  INT       -0.0051132250     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001550554
                  INT       -0.0001550554     RAT   1.0000000000
 IT   3  charge   DNS        0.0112527764
                  INT        0.0112527764     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075155690
                  INT       -0.0075155690     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001035055
                  INT        0.0001035055     RAT   1.0000000000
 IT   4  charge   DNS        0.0123042916
                  INT        0.0123042916     RAT   1.0000000000
 IT   4  spin     DNS       -0.0079256588
                  INT       -0.0079256588     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001645761
                  INT        0.0001645761     RAT   1.0000000000
 IT   5  charge   DNS       -0.0629642639
                  INT       -0.0629642639     RAT   1.0000000000
 IT   5  spin     DNS       -0.0032390209
                  INT       -0.0032390209     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000830665
                  INT       -0.0000830665     RAT   1.0000000000
 IT   6  charge   DNS       -0.0673497712
                  INT       -0.0673497712     RAT   1.0000000000
 IT   6  spin     DNS       -0.0036235289
                  INT       -0.0036235289     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002200364
                  INT       -0.0002200364     RAT   1.0000000000
 IT   7  charge   DNS       -0.0582022288
                  INT       -0.0582022288     RAT   1.0000000000
 IT   7  spin     DNS        0.0070489636
                  INT        0.0070489636     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015265639
                  INT       -0.0015265639     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199654645
 <SCF>:     TOTDOSEF    25.5958678230  TOTDOSEFX   25.5958678230

 <CHRDNS>:  TOTNOS       9.0199654645  DQ          -0.0000345355
 <CHRDNS>:  TOTDOS      25.5958678230  TOTDOSX     25.5958678230


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003454 els.
 E_F CORRECTION      0.00000135
 NEW FERMI ENERGY    0.70181664


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0838   1.0526    0.0052  -0.0012  -0.00000  0.00000    -3.10 s      0.14
  p    1.2573   1.5299    0.0537  -0.0049   0.00098 -0.00002     0.02 ns     0.00
  d    1.3221   0.3135    0.0959   0.0012  -0.00258 -0.00003    -0.01 cor    0.14
  f    0.3643   0.0597    0.0196   0.0006  -0.00053  0.00003   -0.01
 sum   3.0275   2.9557    0.1744  -0.0042  -0.00212 -0.00002    -3.11 v+c   -2.97
 E_band         1.28354361 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1072   0.5622    0.0043  -0.0016  -0.00000  0.00000    -8.09 s      2.78
  p    1.9806   0.6500   -0.0447  -0.0030   0.00026 -0.00008    -0.08 ns    -0.02
  d   16.4233   2.6147   -1.3549  -0.0336   0.10745 -0.00056    -0.01 cor    2.75
  f    0.3558   0.0667    0.0186   0.0005  -0.00025  0.00003   -0.01
 sum  18.8669   3.8936   -1.3768  -0.0376   0.10745 -0.00061    -8.19 v+c   -5.43
 E_band         2.24067201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1036   0.6066    0.0045  -0.0020  -0.00000  0.00000   -10.05 s      5.92
  p    1.8284   0.7172   -0.0207  -0.0039   0.00044 -0.00007    -0.04 ns    -0.03
  d   13.9881   3.5962   -0.3178  -0.0700   0.05059  0.00080     0.47 cor    5.89
  f    0.3456   0.0635    0.0181   0.0005  -0.00027  0.00003   -0.01
 sum  16.2656   4.9834   -0.3160  -0.0754   0.05076  0.00077    -9.63 v+c   -3.74
 E_band         2.88487529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6418    0.0043   0.0003  -0.00000 -0.00000     3.41 s    -16.32
  p    1.7717   0.7618   -0.0161  -0.0006   0.00060 -0.00009    -0.10 ns     0.08
  d   11.8664   4.5955   -0.3184   0.0755   0.06014 -0.00065    -0.54 cor  -16.25
  f    0.3345   0.0606    0.0183   0.0006  -0.00023  0.00003   -0.01
 sum  14.0755   6.0598   -0.3120   0.0758   0.06051 -0.00070     2.77 v+c  -13.48
 E_band         3.50670435 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1869   0.5483    0.0150  -0.0011  -0.00000  0.00000    -5.33 s      2.69
  p    1.4114   0.7388    0.0024  -0.0028  -0.00086 -0.00001     0.01 ns    -0.02
  d   10.0308   2.5884    0.3427  -0.0242  -0.01571 -0.00030     0.00 cor    2.67
  f    0.2889   0.0696   -0.0005  -0.0001  -0.00068 -0.00001    0.00
 sum  11.9181   3.9450    0.3596  -0.0282  -0.01724 -0.00032    -5.32 v+c   -2.64
 E_band         2.14797771 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1924   0.5884    0.0158  -0.0014  -0.00000  0.00000    -6.61 s      4.84
  p    1.3626   0.7949    0.0108  -0.0033  -0.00084 -0.00001     0.02 ns    -0.02
  d   15.7086   3.5846    0.7559  -0.0462  -0.02598 -0.00010     0.12 cor    4.82
  f    0.2772   0.0666   -0.0007  -0.0001  -0.00066 -0.00001    0.00
 sum  17.5408   5.0345    0.7817  -0.0509  -0.02749 -0.00012    -6.47 v+c   -1.65
 E_band         2.78773919 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1998   0.6164    0.0166   0.0032  -0.00000 -0.00000    19.15 s    -40.35
  p    1.3618   0.8251    0.0094   0.0034  -0.00077 -0.00006    -0.10 ns     0.18
  d   22.7237   4.6092    2.8174   0.3807   0.12286 -0.00716    -4.41 cor  -40.17
  f    0.2660   0.0637   -0.0002   0.0001  -0.00063 -0.00001   -0.02
 sum  24.5512   6.1144    2.8431   0.3874   0.12145 -0.00723    14.61 v+c  -25.56
 E_band         3.43978908 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5959   9.0200             0.0639           -0.00192
 E_band         4.88246029 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955747882663891     
 <SCF>:   QEL    21.893593295221045     
 <SCF>:   QEL    22.983421405090851     
 <SCF>:   QEL    24.059799717617381     
 <SCF>:   QEL    21.945029396873636     
 <SCF>:   QEL    23.034498678106797     
 <SCF>:   QEL    24.114402481956315     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95575  -0.04425  -0.00000    1  -0.01083   0.00758
       2   721  22  21.89359  -0.10641   0.00000    1  -0.01083   0.00758
       3   721  23  22.98342  -0.01658  -0.00000    1  -0.01083   0.00758
       4   721  24  24.05980   0.05980   0.00000    1  -0.01083   0.00758
       5   721  22  21.94503  -0.05497   0.00000    2   0.01083  -0.00758
       6   721  23  23.03450   0.03450   0.00000    2   0.01083  -0.00758
       7   721  24  24.11440   0.11440   0.00000    2   0.01083  -0.00758

     total energy       -3094.24290114

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751076
 *******************************************************************************

     rms-error for type  1:  V =  3.1208D-03     B =  8.7047D-04
     rms-error for type  2:  V =  5.3382D-03     B =  1.2740D-03
     rms-error for type  3:  V =  7.8089D-03     B =  1.6680D-03
     rms-error for type  4:  V =  3.5031D-03     B =  1.3246D-02
     rms-error for type  5:  V =  1.5031D-03     B =  7.7040D-04
     rms-error for type  6:  V =  2.7030D-03     B =  6.4226D-04
     rms-error for type  7:  V =  5.7720D-03     B =  4.2407D-03
     iter.  23     average:  V =  7.8089D-03     B =  1.3246D-02

     execution time for last iteration        14.670 sec


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


 *******************************************************************************
  23 ERR 0.781E-02 0.132E-01 EF  0.70182  0.00000 D  25.596 M   0.0639  -0.0019
     ETOT      -3094.24290114    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386182     2     2    core     -
          Al     1  13   2  s  1/2      -6.750401     2     4    core     -
          Al     1  13   2  p  1/2      -3.993510
          Al     1  13   2  p  3/2      -3.961190     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613451     2     2    core     -
          Ti     2  22   2  s  1/2     -38.124003     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679871
          Ti     2  22   2  p  3/2     -31.256870     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361870     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678252
          Ti     2  22   3  p  3/2      -1.630177     6    18    core     -

          V      3  23   1  s  1/2    -392.024648     2     2    core     -
          V      3  23   2  s  1/2     -42.980602     2     4    core     -
          V      3  23   2  p  1/2     -36.104899
          V      3  23   2  p  3/2     -35.584612     6    10    core     -
          V      3  23   3  s  1/2      -3.928055     2    12    core     -
          V      3  23   3  p  1/2      -2.072062
          V      3  23   3  p  3/2      -2.010650     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199693     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046969     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734955
          Cr     4  24   2  p  3/2     -40.101381     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487558     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457359
          Cr     4  24   3  p  3/2      -2.380664     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652190     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165584     2     4    core     -
          Ti     5  22   2  p  1/2     -31.721138
          Ti     5  22   2  p  3/2     -31.298152     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395261     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709396
          Ti     5  22   3  p  3/2      -1.661098     6    18    core     -

          V      6  23   1  s  1/2    -392.059192     2     2    core     -
          V      6  23   2  s  1/2     -43.015707     2     4    core     -
          V      6  23   2  p  1/2     -36.139926
          V      6  23   2  p  3/2     -35.619640     6    10    core     -
          V      6  23   3  s  1/2      -3.957703     2    12    core     -
          V      6  23   3  p  1/2      -2.100199
          V      6  23   3  p  3/2      -2.038612     6    18    core     -

          Cr     7  24   1  s  1/2    -430.220182     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065635     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753785
          Cr     7  24   2  p  3/2     -40.120197     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504289     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473317
          Cr     7  24   3  p  3/2      -2.396524     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38622127      -345270.442    -0.997
   1   1s1/2  1/2  -1   2    -109.38614320       345270.587     0.997
                                                      0.146    -0.000

   1   2s1/2 -1/2  -1  12      -6.75044786       -23335.861    -1.000
   1   2s1/2  1/2  -1   3      -6.75035491        23335.849     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96124702        -3543.561    -1.000
   1   2p3/2 -1/2  -2   4      -3.96120915        -1184.671    -0.330
   1   2p1/2 -1/2   1   5      -3.99349084        -6001.198     0.330
   1   2p3/2  1/2  -2   3      -3.96117138         1177.742     0.336
   1   2p1/2  1/2   1   3      -3.99352860         6008.114    -0.336
   1   2p3/2  3/2  -2   3      -3.96113369         3543.575     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    -355.61346920     -1761355.019    -0.992
   2   1s1/2  1/2  -1   2    -355.61343330      1761355.134     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12429778      -154128.375    -0.999
   2   2s1/2  1/2  -1   3     -38.12370731       154131.421     0.999
                                                      3.045    -0.000

   2   2p3/2 -3/2  -2  10     -31.25711010       -25846.223    -0.998
   2   2p3/2 -1/2  -2   3     -31.25695022        -8623.686    -0.332
   2   2p1/2 -1/2   1   5     -31.67979314       -45060.194     0.331
   2   2p3/2  1/2  -2   3     -31.25679046         8607.328     0.334
   2   2p1/2  1/2   1   3     -31.67995006        45076.031    -0.333
   2   2p3/2  3/2  -2   3     -31.25663081        25846.739     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36273892       -21218.036    -1.000
   2   3s1/2  1/2  -1   3      -3.36100142        21217.735     1.000
                                                     -0.301     0.000

   2   3p3/2 -3/2  -2  14      -1.63104210        -2965.497    -1.000
   2   3p3/2 -1/2  -2   4      -1.63045151        -1020.023    -0.301
   2   3p1/2 -1/2   1   5      -1.67797756        -5154.043     0.301
   2   3p3/2  1/2  -2   4      -1.62987525          960.085     0.365
   2   3p1/2  1/2   1   4      -1.67855434         5214.029    -0.364
   2   3p3/2  3/2  -2   3      -1.62931233         2965.431     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      2.836
                                      (S)             2.859
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001602

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02466926     -2023731.854    -0.991
   3   1s1/2  1/2  -1   2    -392.02462652      2023732.131     0.991
                                                      0.278    -0.000

   3   2s1/2 -1/2  -1   7     -42.98135904      -180152.728    -0.998
   3   2s1/2  1/2  -1   3     -42.97984588       180160.856     0.998
                                                      8.129    -0.000

   3   2p3/2 -3/2  -2   9     -35.58521387       -30275.163    -0.998
   3   2p3/2 -1/2  -2   3     -35.58481192       -10111.589    -0.331
   3   2p1/2 -1/2   1   5     -36.10470323       -52994.102     0.330
   3   2p3/2  1/2  -2   3     -35.58441058        10072.443     0.335
   3   2p1/2  1/2   1   3     -36.10509656        53031.858    -0.334
   3   2p3/2  3/2  -2   3     -35.58400984        30276.536     0.998
                                                     -0.018    -0.000

   3   3s1/2 -1/2  -1  10      -3.93002960       -25386.274    -1.000
   3   3s1/2  1/2  -1   3      -3.92608043        25383.951     1.000
                                                     -2.323     0.000

   3   3p3/2 -3/2  -2  14      -2.01259018        -3598.713    -1.000
   3   3p3/2 -1/2  -2   4      -2.01124109        -1269.354    -0.275
   3   3p1/2 -1/2   1   5      -2.07146894        -6250.681     0.275
   3   3p3/2  1/2  -2   4      -2.00995003         1141.363     0.388
   3   3p1/2  1/2   1   4      -2.07276336         6379.182    -0.387
   3   3p3/2  3/2  -2   3      -2.00871009         3598.188     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.050
                                      (S)             6.084
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001336

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19970804     -2312156.810    -0.990
   4   1s1/2  1/2  -1   2    -430.19967785      2312156.161     0.990
                                                     -0.649     0.000

   4   2s1/2 -1/2  -1   7     -48.04462355      -209118.424    -0.998
   4   2s1/2  1/2  -1   3     -48.04931489       209091.887     0.998
                                                    -26.537     0.000

   4   2p3/2 -3/2  -2   9     -40.09955388       -35187.864    -0.998
   4   2p3/2 -1/2  -2   4     -40.10076746       -11672.311    -0.338
   4   2p1/2 -1/2   1   5     -40.73555524       -61935.463     0.337
   4   2p3/2  1/2  -2   3     -40.10198558        11785.734     0.328
   4   2p1/2  1/2   1   3     -40.73436472        61826.589    -0.327
   4   2p3/2  3/2  -2   3     -40.10320831        35183.383     0.998
                                                      0.068     0.000

   4   3s1/2 -1/2  -1  11      -4.48207566       -29931.782    -1.000
   4   3s1/2  1/2  -1   3      -4.49304006        29944.080     1.000
                                                     12.297    -0.000

   4   3p3/2 -3/2  -2  13      -2.37535350        -4282.468    -1.000
   4   3p3/2 -1/2  -2   4      -2.37858146        -1293.191    -0.448
   4   3p1/2 -1/2   1   5      -2.45945101        -7697.561     0.447
   4   3p3/2  1/2  -2   4      -2.38209197         1629.679     0.202
   4   3p1/2  1/2   1   4      -2.45592276         7358.282    -0.202
   4   3p3/2  3/2  -2   3      -2.38597526         4285.260     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -14.819
                                      (S)           -14.888
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00001179

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220322     -1761352.636    -0.992
   5   1s1/2  1/2  -1   2    -355.65217681      1761352.746     0.992
                                                      0.110    -0.000

   5   2s1/2 -1/2  -1   8     -38.16585581      -154126.760    -0.999
   5   2s1/2  1/2  -1   3     -38.16531135       154129.605     0.999
                                                      2.845    -0.000

   5   2p3/2 -3/2  -2  10     -31.29837207       -25845.458    -0.998
   5   2p3/2 -1/2  -2   3     -31.29822529        -8622.753    -0.332
   5   2p1/2 -1/2   1   5     -31.72106568       -45059.456     0.331
   5   2p3/2  1/2  -2   3     -31.29807862         8607.736     0.334
   5   2p1/2  1/2   1   3     -31.72120969        45073.986    -0.333
   5   2p3/2  3/2  -2   3     -31.29793205        25845.940     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39606209       -21264.757    -1.000
   5   3s1/2  1/2  -1   3      -3.39445916        21264.474     1.000
                                                     -0.283     0.000

   5   3p3/2 -3/2  -2  15      -1.66189591        -2976.372    -1.000
   5   3p3/2 -1/2  -2   4      -1.66135200        -1021.062    -0.303
   5   3p1/2 -1/2   1   5      -1.70914118        -5175.157     0.303
   5   3p3/2  1/2  -2   4      -1.66082020          965.817     0.362
   5   3p1/2  1/2   1   4      -1.70967344         5230.449    -0.362
   5   3p3/2  3/2  -2   3      -1.66029975         2976.310     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.654
                                      (S)             2.672
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001204

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05920776     -2023732.576    -0.991
   6   1s1/2  1/2  -1   2    -392.05917701      2023732.801     0.991
                                                      0.225    -0.000

   6   2s1/2 -1/2  -1   7     -43.01631883      -180153.963    -0.998
   6   2s1/2  1/2  -1   3     -43.01509575       180160.555     0.998
                                                      6.592    -0.000

   6   2p3/2 -3/2  -2   9     -35.62012633       -30275.208    -0.998
   6   2p3/2 -1/2  -2   3     -35.61980193       -10107.766    -0.331
   6   2p1/2 -1/2   1   5     -36.13976724       -52997.599     0.330
   6   2p3/2  1/2  -2   3     -35.61947792        10076.164     0.334
   6   2p1/2  1/2   1   3     -36.14008474        53028.073    -0.333
   6   2p3/2  3/2  -2   3     -35.61915431        30276.322     0.998
                                                     -0.014    -0.000

   6   3s1/2 -1/2  -1  10      -3.95929117       -25420.962    -1.000
   6   3s1/2  1/2  -1   3      -3.95611421        25418.992     1.000
                                                     -1.970     0.000

   6   3p3/2 -3/2  -2  14      -2.04017168        -3607.198    -1.000
   6   3p3/2 -1/2  -2   4      -2.03909616        -1257.501    -0.287
   6   3p1/2 -1/2   1   5      -2.09971397        -6279.908     0.287
   6   3p3/2  1/2  -2   4      -2.03805760         1154.723     0.377
   6   3p1/2  1/2   1   4      -2.10075534         6383.119    -0.377
   6   3p3/2  3/2  -2   3      -2.03705243         3606.756     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.823
                                      (S)             4.847
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000846

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22016231     -2312162.020    -0.990
   7   1s1/2  1/2  -1   2    -430.22020136      2312160.062     0.990
                                                     -1.957     0.000

   7   2s1/2 -1/2  -1   7     -48.05959939      -209141.437    -0.998
   7   2s1/2  1/2  -1   3     -48.07167183       209074.121     0.998
                                                    -67.316     0.000

   7   2p3/2 -3/2  -2   9     -40.11547256       -35191.976    -0.998
   7   2p3/2 -1/2  -2   4     -40.11859228       -11585.298    -0.346
   7   2p1/2 -1/2   1   5     -40.75535656       -62020.377     0.345
   7   2p3/2  1/2  -2   3     -40.12174212        11878.661     0.319
   7   2p1/2  1/2   1   3     -40.75227662        61738.557    -0.318
   7   2p3/2  3/2  -2   3     -40.12492300        35180.606     0.998
                                                      0.172     0.000

   7   3s1/2 -1/2  -1  11      -4.49014155       -29939.318    -1.000
   7   3s1/2  1/2  -1   3      -4.51843674        29968.652     1.000
                                                     29.333    -0.000

   7   3p3/2 -3/2  -2  14      -2.38277817        -4284.923    -1.000
   7   3p3/2 -1/2  -2   4      -2.39002396        -1190.486    -0.592
   7   3p1/2 -1/2   1   5      -2.47984079        -7811.038     0.591
   7   3p3/2  1/2  -2   4      -2.39869863         2090.528    -0.027
   7   3p1/2  1/2   1   4      -2.47112388         6904.365     0.027
   7   3p3/2  3/2  -2   3      -2.41027250         4291.557     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -39.766
                                      (S)           -39.940
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002397


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359848448
                  INT       -0.0359848448     RAT   1.0000000000
 IT   1  spin     DNS       -0.0005216593
                  INT       -0.0005216593     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000206949
                  INT        0.0000206949     RAT   1.0000000000
 IT   2  charge   DNS       -0.0045106753
                  INT       -0.0045106753     RAT   1.0000000000
 IT   2  spin     DNS       -0.0051981631
                  INT       -0.0051981631     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001409959
                  INT       -0.0001409959     RAT   1.0000000000
 IT   3  charge   DNS        0.0112393079
                  INT        0.0112393079     RAT   1.0000000000
 IT   3  spin     DNS       -0.0074796615
                  INT       -0.0074796615     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001053945
                  INT        0.0001053945     RAT   1.0000000000
 IT   4  charge   DNS        0.0122364032
                  INT        0.0122364032     RAT   1.0000000000
 IT   4  spin     DNS       -0.0077422100
                  INT       -0.0077422100     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001553711
                  INT        0.0001553711     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630227018
                  INT       -0.0630227018     RAT   1.0000000000
 IT   5  spin     DNS       -0.0030932595
                  INT       -0.0030932595     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000820111
                  INT       -0.0000820111     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674442021
                  INT       -0.0674442021     RAT   1.0000000000
 IT   6  spin     DNS       -0.0033680674
                  INT       -0.0033680674     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002211567
                  INT       -0.0002211567     RAT   1.0000000000
 IT   7  charge   DNS       -0.0583371681
                  INT       -0.0583371681     RAT   1.0000000000
 IT   7  spin     DNS        0.0073300357
                  INT        0.0073300357     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015177292
                  INT       -0.0015177292     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0207423857
 <SCF>:     TOTDOSEF    25.5728678927  TOTDOSEFX   25.5728678927

 <CHRDNS>:  TOTNOS       9.0207423857  DQ           0.0007423857
 <CHRDNS>:  TOTDOS      25.5728678927  TOTDOSX     25.5728678927


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00074239 els.
 E_F CORRECTION     -0.00002903
 NEW FERMI ENERGY    0.70178761


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0837   1.0527    0.0053  -0.0011  -0.00000  0.00000    -3.01 s      0.13
  p    1.2561   1.5298    0.0556  -0.0047   0.00098 -0.00002     0.02 ns     0.00
  d    1.3220   0.3135    0.0958   0.0012  -0.00255 -0.00003    -0.01 cor    0.13
  f    0.3642   0.0597    0.0197   0.0007  -0.00053  0.00003   -0.01
 sum   3.0261   2.9557    0.1763  -0.0039  -0.00210 -0.00002    -3.01 v+c   -2.88
 E_band         1.28345222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1070   0.5622    0.0044  -0.0016  -0.00000  0.00000    -7.93 s      2.86
  p    1.9768   0.6500   -0.0370  -0.0030   0.00023 -0.00008    -0.08 ns    -0.02
  d   16.4036   2.6145   -1.3291  -0.0339   0.10580 -0.00052    -0.01 cor    2.84
  f    0.3557   0.0667    0.0186   0.0005  -0.00026  0.00003   -0.01
 sum  18.8431   3.8935   -1.3431  -0.0380   0.10578 -0.00057    -8.02 v+c   -5.19
 E_band         2.24049071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1034   0.6066    0.0046  -0.0019  -0.00000  0.00000    -9.95 s      6.08
  p    1.8249   0.7173   -0.0141  -0.0039   0.00041 -0.00007    -0.04 ns    -0.03
  d   13.9618   3.5963   -0.2860  -0.0708   0.04810  0.00083     0.48 cor    6.05
  f    0.3455   0.0635    0.0182   0.0005  -0.00027  0.00003   -0.01
 sum  16.2356   4.9836   -0.2772  -0.0761   0.04824  0.00080    -9.51 v+c   -3.46
 E_band         2.88480206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6418    0.0044   0.0002  -0.00000 -0.00000     2.74 s    -14.89
  p    1.7685   0.7618   -0.0097  -0.0008   0.00056 -0.00009    -0.09 ns     0.07
  d   11.8384   4.5957   -0.2603   0.0664   0.05651 -0.00057    -0.47 cor  -14.82
  f    0.3344   0.0606    0.0183   0.0006  -0.00024  0.00003   -0.01
 sum  14.0441   6.0600   -0.2472   0.0664   0.05684 -0.00062     2.17 v+c  -12.65
 E_band         3.50668461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1868   0.5482    0.0151  -0.0011  -0.00000  0.00000    -5.12 s      2.67
  p    1.4090   0.7388    0.0071  -0.0028  -0.00088 -0.00001     0.01 ns    -0.02
  d   10.0251   2.5884    0.3591  -0.0233  -0.01620 -0.00028     0.01 cor    2.65
  f    0.2886   0.0696    0.0001  -0.0001  -0.00063 -0.00001    0.00
 sum  11.9095   3.9450    0.3814  -0.0273  -0.01771 -0.00030    -5.10 v+c   -2.45
 E_band         2.14786021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1923   0.5884    0.0159  -0.0013  -0.00000  0.00000    -6.39 s      4.85
  p    1.3604   0.7949    0.0150  -0.0033  -0.00087 -0.00001     0.02 ns    -0.02
  d   15.7066   3.5846    0.7653  -0.0447  -0.02583 -0.00010     0.11 cor    4.82
  f    0.2768   0.0666   -0.0001  -0.0001  -0.00061 -0.00001    0.00
 sum  17.5361   5.0345    0.7960  -0.0495  -0.02731 -0.00011    -6.25 v+c   -1.43
 E_band         2.78756779 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1997   0.6164    0.0167   0.0032  -0.00000 -0.00000    19.13 s    -39.94
  p    1.3597   0.8250    0.0135   0.0034  -0.00079 -0.00006    -0.10 ns     0.17
  d   22.7192   4.6090    2.7945   0.3791   0.12364 -0.00709    -4.38 cor  -39.77
  f    0.2656   0.0637    0.0003   0.0001  -0.00059 -0.00001   -0.02
 sum  24.5443   6.1141    2.8251   0.3858   0.12226 -0.00716    14.63 v+c  -25.14
 E_band         3.43949938 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5729   9.0200             0.0617           -0.00186
 E_band         4.88221752 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955708837198131     
 <SCF>:   QEL    21.893453847613728     
 <SCF>:   QEL    22.983593033240169     
 <SCF>:   QEL    24.060014111630391     
 <SCF>:   QEL    21.945020148575612     
 <SCF>:   QEL    23.034484480845073     
 <SCF>:   QEL    24.114126662869847     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95571  -0.04429  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89345  -0.10655   0.00000    1  -0.01075   0.00753
       3   721  23  22.98359  -0.01641   0.00000    1  -0.01075   0.00753
       4   721  24  24.06001   0.06001  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94502  -0.05498   0.00000    2   0.01075  -0.00753
       6   721  23  23.03448   0.03448   0.00000    2   0.01075  -0.00753
       7   721  24  24.11413   0.11413   0.00000    2   0.01075  -0.00753

     total energy       -3094.24291006

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751072
 *******************************************************************************

     rms-error for type  1:  V =  2.3371D-03     B =  9.3696D-04
     rms-error for type  2:  V =  6.5365D-03     B =  1.0946D-03
     rms-error for type  3:  V =  5.2355D-03     B =  1.4327D-03
     rms-error for type  4:  V =  5.6467D-03     B =  1.2266D-02
     rms-error for type  5:  V =  8.8365D-04     B =  9.5008D-04
     rms-error for type  6:  V =  1.6711D-03     B =  9.4322D-04
     rms-error for type  7:  V =  2.4749D-03     B =  3.6347D-03
     iter.  24     average:  V =  6.5365D-03     B =  1.2266D-02

     execution time for last iteration        14.656 sec


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


 *******************************************************************************
  24 ERR 0.654E-02 0.123E-01 EF  0.70179 -0.00003 D  25.573 M   0.0617  -0.0019
     ETOT      -3094.24291006    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386284     2     2    core     -
          Al     1  13   2  s  1/2      -6.750878     2     4    core     -
          Al     1  13   2  p  1/2      -3.993940
          Al     1  13   2  p  3/2      -3.961621     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612694     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123491     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679323
          Ti     2  22   2  p  3/2     -31.256324     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361811     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678211
          Ti     2  22   3  p  3/2      -1.630139     6    18    core     -

          V      3  23   1  s  1/2    -392.024033     2     2    core     -
          V      3  23   2  s  1/2     -42.980145     2     4    core     -
          V      3  23   2  p  1/2     -36.104414
          V      3  23   2  p  3/2     -35.584128     6    10    core     -
          V      3  23   3  s  1/2      -3.928004     2    12    core     -
          V      3  23   3  p  1/2      -2.072026
          V      3  23   3  p  3/2      -2.010618     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199268     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046559     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734536
          Cr     4  24   2  p  3/2     -40.100963     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487584     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457391
          Cr     4  24   3  p  3/2      -2.380699     6    18    core     -

          Ti     5  22   1  s  1/2    -355.651657     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165250     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720773
          Ti     5  22   2  p  3/2     -31.297790     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709386
          Ti     5  22   3  p  3/2      -1.661090     6    18    core     -

          V      6  23   1  s  1/2    -392.058772     2     2    core     -
          V      6  23   2  s  1/2     -43.015422     2     4    core     -
          V      6  23   2  p  1/2     -36.139617
          V      6  23   2  p  3/2     -35.619333     6    10    core     -
          V      6  23   3  s  1/2      -3.957703     2    12    core     -
          V      6  23   3  p  1/2      -2.100207
          V      6  23   3  p  3/2      -2.038621     6    18    core     -

          Cr     7  24   1  s  1/2    -430.219782     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065272     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753410
          Cr     7  24   2  p  3/2     -40.119823     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504348     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473380
          Cr     7  24   3  p  3/2      -2.396590     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38632154      -345270.491    -0.997
   1   1s1/2  1/2  -1   2    -109.38624745       345270.629     0.997
                                                      0.138    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092193       -23335.579    -1.000
   1   2s1/2  1/2  -1   3      -6.75083401        23335.567     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96167469        -3543.492    -1.000
   1   2p3/2 -1/2  -2   4      -3.96163885        -1184.462    -0.330
   1   2p1/2 -1/2   1   5      -3.99392178        -6001.265     0.330
   1   2p3/2  1/2  -2   3      -3.96160308         1177.901     0.336
   1   2p1/2  1/2   1   3      -3.99395753         6007.813    -0.336
   1   2p3/2  3/2  -2   3      -3.96156739         3543.505     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.126
  *********************************************************


          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    -355.61271105     -1761354.878    -0.992
   2   1s1/2  1/2  -1   2    -355.61267619      1761354.997     0.992
                                                      0.119    -0.000

   2   2s1/2 -1/2  -1   8     -38.12379843      -154127.681    -0.999
   2   2s1/2  1/2  -1   3     -38.12318312       154130.869     0.999
                                                      3.188    -0.000

   2   2p3/2 -3/2  -2  10     -31.25657328       -25846.075    -0.998
   2   2p3/2 -1/2  -2   3     -31.25640693        -8623.973    -0.332
   2   2p1/2 -1/2   1   5     -31.67924104       -45059.641     0.331
   2   2p3/2  1/2  -2   3     -31.25624070         8606.954     0.334
   2   2p1/2  1/2   1   3     -31.67940429        45076.114    -0.333
   2   2p3/2  3/2  -2   3     -31.25607461        25846.615     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36271761       -21217.100    -1.000
   2   3s1/2  1/2  -1   3      -3.36090472        21216.788     1.000
                                                     -0.312     0.000

   2   3p3/2 -3/2  -2  14      -1.63104133        -2965.317    -1.000
   2   3p3/2 -1/2  -2   4      -1.63042458        -1021.397    -0.299
   2   3p1/2 -1/2   1   5      -1.67792512        -5152.290     0.299
   2   3p3/2  1/2  -2   4      -1.62982344          958.866     0.366
   2   3p1/2  1/2   1   4      -1.67852681         5214.873    -0.366
   2   3p3/2  3/2  -2   3      -1.62923680         2965.247     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      2.971
                                      (S)             2.995
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001666

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02405383     -2023731.840    -0.991
   3   1s1/2  1/2  -1   2    -392.02401255      2023732.126     0.991
                                                      0.286    -0.000

   3   2s1/2 -1/2  -1   7     -42.98093582      -180152.055    -0.998
   3   2s1/2  1/2  -1   3     -42.97935345       180160.577     0.998
                                                      8.522    -0.000

   3   2p3/2 -3/2  -2   9     -35.58475720       -30275.029    -0.998
   3   2p3/2 -1/2  -2   3     -35.58433724       -10112.438    -0.331
   3   2p1/2 -1/2   1   5     -36.10420900       -52993.080     0.330
   3   2p3/2  1/2  -2   3     -35.58391793        10071.540     0.335
   3   2p1/2  1/2   1   3     -36.10461990        53032.519    -0.334
   3   2p3/2  3/2  -2   3     -35.58349929        30276.469     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.93006858       -25385.331    -1.000
   3   3s1/2  1/2  -1   3      -3.92593928        25382.877     1.000
                                                     -2.453     0.000

   3   3p3/2 -3/2  -2  14      -2.01264612        -3598.533    -1.000
   3   3p3/2 -1/2  -2   4      -2.01123325        -1272.741    -0.273
   3   3p1/2 -1/2   1   5      -2.07140945        -6246.874     0.272
   3   3p3/2  1/2  -2   4      -2.00988394         1138.932     0.390
   3   3p1/2  1/2   1   4      -2.07276231         6381.222    -0.390
   3   3p3/2  3/2  -2   3      -2.00859032         3597.977     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      6.319
                                      (S)             6.354
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001388

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19928505     -2312156.830    -0.990
   4   1s1/2  1/2  -1   2    -430.19925176      2312156.303     0.990
                                                     -0.527     0.000

   4   2s1/2 -1/2  -1   7     -48.04457919      -209116.125    -0.998
   4   2s1/2  1/2  -1   3     -48.04853944       209093.660     0.998
                                                    -22.466     0.000

   4   2p3/2 -3/2  -2   9     -40.09942189       -35187.477    -0.998
   4   2p3/2 -1/2  -2   4     -40.10044589       -11681.046    -0.337
   4   2p1/2 -1/2   1   5     -40.73504147       -61926.991     0.336
   4   2p3/2  1/2  -2   3     -40.10147312        11776.692     0.328
   4   2p1/2  1/2   1   3     -40.73403762        61835.195    -0.327
   4   2p3/2  3/2  -2   3     -40.10250362        35183.684     0.998
                                                      0.058     0.000

   4   3s1/2 -1/2  -1  11      -4.48296592       -29931.597    -1.000
   4   3s1/2  1/2  -1   3      -4.49220243        29942.201     1.000
                                                     10.604    -0.000

   4   3p3/2 -3/2  -2  13      -2.37622928        -4282.484    -1.000
   4   3p3/2 -1/2  -2   4      -2.37898602        -1310.384    -0.431
   4   3p1/2 -1/2   1   5      -2.45911197        -7679.805     0.431
   4   3p3/2  1/2  -2   4      -2.38194809         1592.990     0.224
   4   3p1/2  1/2   1   4      -2.45613461         7394.789    -0.224
   4   3p3/2  3/2  -2   3      -2.38516946         4284.893     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                    -12.332
                                      (S)           -12.388
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000971

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65166925     -1761352.568    -0.992
   5   1s1/2  1/2  -1   2    -355.65164419      1761352.677     0.992
                                                      0.109    -0.000

   5   2s1/2 -1/2  -1   8     -38.16551446      -154126.329    -0.999
   5   2s1/2  1/2  -1   3     -38.16498595       154129.096     0.999
                                                      2.767    -0.000

   5   2p3/2 -3/2  -2  10     -31.29800331       -25845.358    -0.998
   5   2p3/2 -1/2  -2   3     -31.29786088        -8622.494    -0.332
   5   2p1/2 -1/2   1   5     -31.72070364       -45059.487     0.331
   5   2p3/2  1/2  -2   3     -31.29771855         8607.922     0.334
   5   2p1/2  1/2   1   3     -31.72084338        45073.587    -0.333
   5   2p3/2  3/2  -2   3     -31.29757632        25845.826     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39602371       -21264.162    -1.000
   5   3s1/2  1/2  -1   3      -3.39446571        21263.890     1.000
                                                     -0.271     0.000

   5   3p3/2 -3/2  -2  15      -1.66186641        -2976.266    -1.000
   5   3p3/2 -1/2  -2   4      -1.66133790        -1020.188    -0.304
   5   3p1/2 -1/2   1   5      -1.70913880        -5175.815     0.304
   5   3p3/2  1/2  -2   4      -1.66082084          966.477     0.361
   5   3p1/2  1/2   1   4      -1.70965631         5229.571    -0.361
   5   3p3/2  3/2  -2   3      -1.66031451         2976.209     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.587
                                      (S)             2.605
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001182

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05878677     -2023732.600    -0.991
   6   1s1/2  1/2  -1   2    -392.05875816      2023732.822     0.991
                                                      0.222    -0.000

   6   2s1/2 -1/2  -1   7     -43.01602836      -180153.624    -0.998
   6   2s1/2  1/2  -1   3     -43.01481568       180160.174     0.998
                                                      6.550    -0.000

   6   2p3/2 -3/2  -2   9     -35.61981444       -30275.130    -0.998
   6   2p3/2 -1/2  -2   3     -35.61949302       -10107.593    -0.331
   6   2p1/2 -1/2   1   5     -36.13945974       -52997.600     0.330
   6   2p3/2  1/2  -2   3     -35.61917199        10076.281     0.334
   6   2p1/2  1/2   1   3     -36.13977430        53027.792    -0.333
   6   2p3/2  3/2  -2   3     -35.61885134        30276.237     0.998
                                                     -0.014    -0.000

   6   3s1/2 -1/2  -1  10      -3.95927795       -25420.296    -1.000
   6   3s1/2  1/2  -1   3      -3.95612758        25418.324     1.000
                                                     -1.971     0.000

   6   3p3/2 -3/2  -2  14      -2.04016768        -3607.078    -1.000
   6   3p3/2 -1/2  -2   4      -2.03910163        -1256.959    -0.287
   6   3p1/2 -1/2   1   5      -2.09972497        -6280.199     0.287
   6   3p3/2  1/2  -2   4      -2.03807189         1155.057     0.377
   6   3p1/2  1/2   1   4      -2.10075750         6382.534    -0.377
   6   3p3/2  3/2  -2   3      -2.03707500         3606.636     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      4.777
                                      (S)             4.801
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000839

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.21976269     -2312162.067    -0.990
   7   1s1/2  1/2  -1   2    -430.21980088      2312160.143     0.990
                                                     -1.924     0.000

   7   2s1/2 -1/2  -1   7     -48.05932363      -209140.666    -0.998
   7   2s1/2  1/2  -1   3     -48.07122131       209074.311     0.998
                                                    -66.355     0.000

   7   2p3/2 -3/2  -2   9     -40.11516699       -35191.843    -0.998
   7   2p3/2 -1/2  -2   4     -40.11824186       -11587.318    -0.345
   7   2p1/2 -1/2   1   5     -40.75495822       -62018.336     0.344
   7   2p3/2  1/2  -2   3     -40.12134599        11876.421     0.320
   7   2p1/2  1/2   1   3     -40.75192298        61740.610    -0.319
   7   2p3/2  3/2  -2   3     -40.12448026        35180.636     0.998
                                                      0.170     0.000

   7   3s1/2 -1/2  -1  11      -4.49041067       -29938.508    -1.000
   7   3s1/2  1/2  -1   3      -4.51828609        29967.524     1.000
                                                     29.016    -0.000

   7   3p3/2 -3/2  -2  14      -2.38304955        -4284.799    -1.000
   7   3p3/2 -1/2  -2   4      -2.39021108        -1191.721    -0.589
   7   3p1/2 -1/2   1   5      -2.47978190        -7809.430     0.588
   7   3p3/2  1/2  -2   4      -2.39876931         2077.509    -0.021
   7   3p1/2  1/2   1   4      -2.47118190         6917.081     0.022
   7   3p3/2  3/2  -2   3      -2.41013251         4291.362     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -39.092
                                      (S)           -39.263
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002358


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359921645
                  INT       -0.0359921645     RAT   1.0000000000
 IT   1  spin     DNS       -0.0004626956
                  INT       -0.0004626956     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000202612
                  INT        0.0000202612     RAT   1.0000000000
 IT   2  charge   DNS       -0.0044041571
                  INT       -0.0044041571     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053059551
                  INT       -0.0053059551     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0001205275
                  INT       -0.0001205275     RAT   1.0000000000
 IT   3  charge   DNS        0.0112843926
                  INT        0.0112843926     RAT   1.0000000000
 IT   3  spin     DNS       -0.0074251687
                  INT       -0.0074251687     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001079840
                  INT        0.0001079840     RAT   1.0000000000
 IT   4  charge   DNS        0.0122455266
                  INT        0.0122455266     RAT   1.0000000000
 IT   4  spin     DNS       -0.0074422642
                  INT       -0.0074422642     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001392558
                  INT        0.0001392558     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630392000
                  INT       -0.0630392000     RAT   1.0000000000
 IT   5  spin     DNS       -0.0028597368
                  INT       -0.0028597368     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000789825
                  INT       -0.0000789825     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674893911
                  INT       -0.0674893911     RAT   1.0000000000
 IT   6  spin     DNS       -0.0029564777
                  INT       -0.0029564777     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002214791
                  INT       -0.0002214791     RAT   1.0000000000
 IT   7  charge   DNS       -0.0584484161
                  INT       -0.0584484161     RAT   1.0000000000
 IT   7  spin     DNS        0.0077560091
                  INT        0.0077560091     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014976104
                  INT       -0.0014976104     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0205671285
 <SCF>:     TOTDOSEF    25.5456303915  TOTDOSEFX   25.5456303915

 <CHRDNS>:  TOTNOS       9.0205671285  DQ           0.0005671285
 <CHRDNS>:  TOTDOS      25.5456303915  TOTDOSX     25.5456303915


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00056713 els.
 E_F CORRECTION     -0.00002220
 NEW FERMI ENERGY    0.70176541


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0837   1.0528    0.0053  -0.0011  -0.00000  0.00000    -2.84 s      0.13
  p    1.2552   1.5299    0.0585  -0.0043   0.00098 -0.00002     0.01 ns     0.00
  d    1.3209   0.3135    0.0954   0.0012  -0.00249 -0.00003    -0.01 cor    0.13
  f    0.3639   0.0597    0.0198   0.0007  -0.00053  0.00002   -0.01
 sum   3.0237   2.9559    0.1789  -0.0035  -0.00204 -0.00002    -2.85 v+c   -2.73
 E_band         1.28343311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1069   0.5623    0.0047  -0.0015  -0.00000  0.00000    -7.67 s      2.99
  p    1.9746   0.6501   -0.0253  -0.0030   0.00019 -0.00008    -0.07 ns    -0.02
  d   16.4000   2.6148   -1.2932  -0.0345   0.10303 -0.00045     0.01 cor    2.97
  f    0.3555   0.0667    0.0187   0.0006  -0.00027  0.00003   -0.01
 sum  18.8371   3.8938   -1.2951  -0.0384   0.10295 -0.00050    -7.74 v+c   -4.77
 E_band         2.24062579 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1033   0.6066    0.0048  -0.0019  -0.00000  0.00000    -9.77 s      6.35
  p    1.8230   0.7174   -0.0039  -0.0039   0.00036 -0.00006    -0.03 ns    -0.04
  d   13.9494   3.5964   -0.2404  -0.0720   0.04409  0.00088     0.50 cor    6.32
  f    0.3453   0.0635    0.0183   0.0006  -0.00028  0.00003   -0.01
 sum  16.2210   4.9838   -0.2212  -0.0772   0.04417  0.00085    -9.31 v+c   -2.99
 E_band         2.88476721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6418    0.0047   0.0000  -0.00000 -0.00000     1.57 s    -12.39
  p    1.7669   0.7617    0.0003  -0.0010   0.00051 -0.00008    -0.08 ns     0.06
  d   11.8150   4.5957   -0.1675   0.0503   0.05035 -0.00043    -0.35 cor  -12.33
  f    0.3342   0.0606    0.0184   0.0006  -0.00024  0.00003   -0.01
 sum  14.0187   6.0599   -0.1442   0.0499   0.05062 -0.00048     1.12 v+c  -11.21
 E_band         3.50659969 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1866   0.5482    0.0153  -0.0010  -0.00000  0.00000    -4.74 s      2.60
  p    1.4076   0.7387    0.0143  -0.0028  -0.00091 -0.00001     0.01 ns    -0.02
  d   10.0158   2.5882    0.3851  -0.0217  -0.01708 -0.00025     0.01 cor    2.59
  f    0.2883   0.0696    0.0011  -0.0002  -0.00055 -0.00001    0.00
 sum  11.8982   3.9448    0.4158  -0.0256  -0.01854 -0.00027    -4.72 v+c   -2.13
 E_band         2.14763611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1921   0.5884    0.0161  -0.0012  -0.00000  0.00000    -5.98 s      4.80
  p    1.3590   0.7949    0.0215  -0.0032  -0.00090 -0.00000     0.02 ns    -0.02
  d   15.6957   3.5845    0.7807  -0.0419  -0.02586 -0.00009     0.11 cor    4.78
  f    0.2766   0.0666    0.0008  -0.0002  -0.00053 -0.00001    0.00
 sum  17.5234   5.0344    0.8191  -0.0465  -0.02730 -0.00011    -5.85 v+c   -1.07
 E_band         2.78738103 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1995   0.6163    0.0168   0.0032  -0.00000 -0.00000    19.12 s    -39.26
  p    1.3584   0.8249    0.0199   0.0033  -0.00083 -0.00005    -0.10 ns     0.17
  d   22.6917   4.6092    2.7495   0.3766   0.12386 -0.00698    -4.32 cor  -39.09
  f    0.2654   0.0637    0.0012   0.0000  -0.00051 -0.00001   -0.02
 sum  24.5149   6.1141    2.7875   0.3831   0.12251 -0.00704    14.68 v+c  -24.42
 E_band         3.43944099 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5456   9.0200             0.0581           -0.00176
 E_band         4.88200513 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955905098716093     
 <SCF>:   QEL    21.893841423005615     
 <SCF>:   QEL    22.983792721691398     
 <SCF>:   QEL    24.059895209986458     
 <SCF>:   QEL    21.944810916257708     
 <SCF>:   QEL    23.034419458208099     
 <SCF>:   QEL    24.114149786712201     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95591  -0.04409   0.00000    1  -0.01064   0.00745
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01064   0.00745
       3   721  23  22.98379  -0.01621  -0.00000    1  -0.01064   0.00745
       4   721  24  24.05990   0.05990  -0.00000    1  -0.01064   0.00745
       5   721  22  21.94481  -0.05519   0.00000    2   0.01064  -0.00745
       6   721  23  23.03442   0.03442  -0.00000    2   0.01064  -0.00745
       7   721  24  24.11415   0.11415   0.00000    2   0.01064  -0.00745

     total energy       -3094.24292386

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751070
 *******************************************************************************

     rms-error for type  1:  V =  8.6487D-04     B =  1.0165D-03
     rms-error for type  2:  V =  2.1007D-03     B =  7.9056D-04
     rms-error for type  3:  V =  2.5376D-03     B =  1.0685D-03
     rms-error for type  4:  V =  2.8472D-03     B =  1.0671D-02
     rms-error for type  5:  V =  1.0900D-03     B =  1.2256D-03
     rms-error for type  6:  V =  7.3142D-04     B =  1.4414D-03
     rms-error for type  7:  V =  2.6603D-03     B =  2.6879D-03
     iter.  25     average:  V =  2.8472D-03     B =  1.0671D-02

     execution time for last iteration        14.653 sec


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


 *******************************************************************************
  25 ERR 0.285E-02 0.107E-01 EF  0.70177 -0.00002 D  25.546 M   0.0581  -0.0018
     ETOT      -3094.24292386    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386342     2     2    core     -
          Al     1  13   2  s  1/2      -6.751262     2     4    core     -
          Al     1  13   2  p  1/2      -3.994279
          Al     1  13   2  p  3/2      -3.961961     6    10    core     -

          Ti     2  22   1  s  1/2    -355.611973     2     2    core     -
          Ti     2  22   2  s  1/2     -38.122877     2     4    core     -
          Ti     2  22   2  p  1/2     -31.678686
          Ti     2  22   2  p  3/2     -31.255689     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361669     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678097
          Ti     2  22   3  p  3/2      -1.630029     6    18    core     -

          V      3  23   1  s  1/2    -392.023695     2     2    core     -
          V      3  23   2  s  1/2     -42.979750     2     4    core     -
          V      3  23   2  p  1/2     -36.104017
          V      3  23   2  p  3/2     -35.583731     6    10    core     -
          V      3  23   3  s  1/2      -3.927914     2    12    core     -
          V      3  23   3  p  1/2      -2.071956
          V      3  23   3  p  3/2      -2.010552     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199672     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046542     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734567
          Cr     4  24   2  p  3/2     -40.100990     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487618     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457427
          Cr     4  24   3  p  3/2      -2.380737     6    18    core     -

          Ti     5  22   1  s  1/2    -355.651217     2     2    core     -
          Ti     5  22   2  s  1/2     -38.164895     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720400
          Ti     5  22   2  p  3/2     -31.297418     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395196     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709350
          Ti     5  22   3  p  3/2      -1.661056     6    18    core     -

          V      6  23   1  s  1/2    -392.058572     2     2    core     -
          V      6  23   2  s  1/2     -43.015198     2     4    core     -
          V      6  23   2  p  1/2     -36.139388
          V      6  23   2  p  3/2     -35.619105     6    10    core     -
          V      6  23   3  s  1/2      -3.957686     2    12    core     -
          V      6  23   3  p  1/2      -2.100199
          V      6  23   3  p  3/2      -2.038615     6    18    core     -

          Cr     7  24   1  s  1/2    -430.220033     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065201     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753375
          Cr     7  24   2  p  3/2     -40.119785     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504409     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473443
          Cr     7  24   3  p  3/2      -2.396655     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38637614      -345270.612    -0.997
   1   1s1/2  1/2  -1   2    -109.38630832       345270.739     0.997
                                                      0.126    -0.000

   1   2s1/2 -1/2  -1  12      -6.75130187       -23335.281    -1.000
   1   2s1/2  1/2  -1   3      -6.75122183        23335.269     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96200980        -3543.423    -1.000
   1   2p3/2 -1/2  -2   4      -3.96197713        -1184.146    -0.331
   1   2p1/2 -1/2   1   5      -3.99426247        -6001.437     0.330
   1   2p3/2  1/2  -2   3      -3.96194454         1178.166     0.336
   1   2p1/2  1/2   1   3      -3.99429506         6007.406    -0.336
   1   2p3/2  3/2  -2   3      -3.96191200         3543.434     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.115
                                      (S)             0.114
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61198957     -1761354.943    -0.992
   2   1s1/2  1/2  -1   2    -355.61195639      1761355.068     0.992
                                                      0.125    -0.000

   2   2s1/2 -1/2  -1   8     -38.12320006      -154127.172    -0.999
   2   2s1/2  1/2  -1   3     -38.12255303       154130.544     0.999
                                                      3.372    -0.000

   2   2p3/2 -3/2  -2  10     -31.25595068       -25845.976    -0.998
   2   2p3/2 -1/2  -2   3     -31.25577610        -8624.366    -0.332
   2   2p1/2 -1/2   1   5     -31.67860066       -45059.092     0.331
   2   2p3/2  1/2  -2   3     -31.25560166         8606.507     0.334
   2   2p1/2  1/2   1   3     -31.67877194        45076.375    -0.333
   2   2p3/2  3/2  -2   3     -31.25542737        25846.547     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36262340       -21215.878    -1.000
   2   3s1/2  1/2  -1   3      -3.36071372        21215.551     1.000
                                                     -0.326     0.000

   2   3p3/2 -3/2  -2  14      -1.63097910        -2965.074    -1.000
   2   3p3/2 -1/2  -2   4      -1.63032869        -1023.166    -0.297
   2   3p1/2 -1/2   1   5      -1.67779647        -5150.011     0.297
   2   3p3/2  1/2  -2   4      -1.62969565          957.306     0.368
   2   3p1/2  1/2   1   4      -1.67843010         5215.927    -0.368
   2   3p3/2  3/2  -2   3      -1.62907864         2964.999     1.000
                                                     -0.019     0.000

  ---------------------------------------------------------
                                                      3.145
                                      (S)             3.170
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001747

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02371401     -2023732.129    -0.991
   3   1s1/2  1/2  -1   2    -392.02367506      2023732.425     0.991
                                                      0.296    -0.000

   3   2s1/2 -1/2  -1   7     -42.98058550      -180151.738    -0.998
   3   2s1/2  1/2  -1   3     -42.97891388       180160.769     0.998
                                                      9.031    -0.000

   3   2p3/2 -3/2  -2   9     -35.58439503       -30274.980    -0.998
   3   2p3/2 -1/2  -2   3     -35.58395188       -10113.571    -0.330
   3   2p1/2 -1/2   1   5     -36.10380089       -52991.981     0.330
   3   2p3/2  1/2  -2   3     -35.58350946        10070.419     0.335
   3   2p1/2  1/2   1   3     -36.10423439        53033.586    -0.334
   3   2p3/2  3/2  -2   3     -35.58306778        30276.506     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93009452       -25384.362    -1.000
   3   3s1/2  1/2  -1   3      -3.92573260        25381.738     1.000
                                                     -2.625     0.000

   3   3p3/2 -3/2  -2  14      -2.01269293        -3598.344    -1.000
   3   3p3/2 -1/2  -2   4      -2.01119738        -1277.164    -0.269
   3   3p1/2 -1/2   1   5      -2.07130839        -6241.998     0.269
   3   3p3/2  1/2  -2   4      -2.00977294         1135.843     0.393
   3   3p1/2  1/2   1   4      -2.07273664         6383.899    -0.393
   3   3p3/2  3/2  -2   3      -2.00841036         3597.747     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      6.666
                                      (S)             6.703
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001453

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19968983     -2312157.427    -0.990
   4   1s1/2  1/2  -1   2    -430.19965364      2312157.063     0.990
                                                     -0.365     0.000

   4   2s1/2 -1/2  -1   7     -48.04506125      -209114.090    -0.998
   4   2s1/2  1/2  -1   3     -48.04802261       209097.199     0.998
                                                    -16.891     0.000

   4   2p3/2 -3/2  -2   9     -40.09984009       -35187.186    -0.998
   4   2p3/2 -1/2  -2   4     -40.10060490       -11693.089    -0.336
   4   2p1/2 -1/2   1   5     -40.73494355       -61915.800     0.335
   4   2p3/2  1/2  -2   3     -40.10137151        11764.465     0.329
   4   2p1/2  1/2   1   3     -40.73419453        61847.319    -0.328
   4   2p3/2  3/2  -2   3     -40.10213994        35184.334     0.998
                                                      0.043     0.000

   4   3s1/2 -1/2  -1  11      -4.48417799       -29932.228    -1.000
   4   3s1/2  1/2  -1   3      -4.49105812        29940.475     1.000
                                                      8.247    -0.000

   4   3p3/2 -3/2  -2  13      -2.37741283        -4282.669    -1.000
   4   3p3/2 -1/2  -2   4      -2.37950406        -1336.240    -0.407
   4   3p1/2 -1/2   1   5      -2.45866601        -7653.509     0.407
   4   3p3/2  1/2  -2   4      -2.38171274         1545.898     0.253
   4   3p1/2  1/2   1   4      -2.45644544         7441.973    -0.253
   4   3p3/2  3/2  -2   3      -2.38406116         4284.545     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -8.968
                                      (S)            -9.009
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000689

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65122876     -1761352.672    -0.992
   5   1s1/2  1/2  -1   2    -355.65120573      1761352.778     0.992
                                                      0.107    -0.000

   5   2s1/2 -1/2  -1   8     -38.16514474      -154126.117    -0.999
   5   2s1/2  1/2  -1   3     -38.16464553       154128.738     0.999
                                                      2.621    -0.000

   5   2p3/2 -3/2  -2  10     -31.29761929       -25845.309    -0.998
   5   2p3/2 -1/2  -2   3     -31.29748480        -8622.066    -0.332
   5   2p1/2 -1/2   1   5     -31.72033431       -45059.776     0.331
   5   2p3/2  1/2  -2   3     -31.29735040         8608.306     0.334
   5   2p1/2  1/2   1   3     -31.72046626        45073.088    -0.333
   5   2p3/2  3/2  -2   3     -31.29721608        25845.752     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39593388       -21263.427    -1.000
   5   3s1/2  1/2  -1   3      -3.39445911        21263.177     1.000
                                                     -0.250     0.000

   5   3p3/2 -3/2  -2  15      -1.66179089        -2976.131    -1.000
   5   3p3/2 -1/2  -2   4      -1.66129091        -1018.593    -0.306
   5   3p1/2 -1/2   1   5      -1.70911467        -5177.138     0.306
   5   3p3/2  1/2  -2   4      -1.66080118          967.726     0.360
   5   3p1/2  1/2   1   4      -1.70960480         5228.044    -0.360
   5   3p3/2  3/2  -2   3      -1.66032110         2976.080     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.460
                                      (S)             2.477
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001136

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05858422     -2023732.855    -0.991
   6   1s1/2  1/2  -1   2    -392.05855885      2023733.069     0.991
                                                      0.214    -0.000

   6   2s1/2 -1/2  -1   7     -43.01578925      -180153.644    -0.998
   6   2s1/2  1/2  -1   3     -43.01460770       180160.046     0.998
                                                      6.402    -0.000

   6   2p3/2 -3/2  -2   9     -35.61957346       -30275.132    -0.998
   6   2p3/2 -1/2  -2   3     -35.61926059       -10107.171    -0.331
   6   2p1/2 -1/2   1   5     -36.13923554       -52997.988     0.330
   6   2p3/2  1/2  -2   3     -35.61894808        10076.691     0.334
   6   2p1/2  1/2   1   3     -36.13954173        53027.372    -0.333
   6   2p3/2  3/2  -2   3     -35.61863594        30276.213     0.998
                                                     -0.014    -0.000

   6   3s1/2 -1/2  -1  10      -3.95922090       -25419.610    -1.000
   6   3s1/2  1/2  -1   3      -3.95615039        25417.666     1.000
                                                     -1.944     0.000

   6   3p3/2 -3/2  -2  14      -2.04012223        -3606.952    -1.000
   6   3p3/2 -1/2  -2   4      -2.03908428        -1255.427    -0.289
   6   3p1/2 -1/2   1   5      -2.09972827        -6281.479     0.288
   6   3p3/2  1/2  -2   4      -2.03808079         1156.133     0.376
   6   3p1/2  1/2   1   4      -2.10073452         6381.200    -0.375
   6   3p3/2  3/2  -2   3      -2.03710852         3606.517     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.649
                                      (S)             4.672
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000819

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22001392     -2312162.611    -0.990
   7   1s1/2  1/2  -1   2    -430.22005208      2312160.728     0.990
                                                     -1.883     0.000

   7   2s1/2 -1/2  -1   7     -48.05936864      -209140.552    -0.998
   7   2s1/2  1/2  -1   3     -48.07103463       209075.480     0.998
                                                    -65.072     0.000

   7   2p3/2 -3/2  -2   9     -40.11521915       -35191.864    -0.998
   7   2p3/2 -1/2  -2   4     -40.11823468       -11590.057    -0.345
   7   2p1/2 -1/2   1   5     -40.75489163       -62015.978     0.344
   7   2p3/2  1/2  -2   3     -40.12127836        11873.528     0.320
   7   2p1/2  1/2   1   3     -40.75191551        61743.664    -0.319
   7   2p3/2  3/2  -2   3     -40.12435100        35180.874     0.998
                                                      0.166     0.000

   7   3s1/2 -1/2  -1  11      -4.49074794       -29938.082    -1.000
   7   3s1/2  1/2  -1   3      -4.51807101        29966.645     1.000
                                                     28.564    -0.000

   7   3p3/2 -3/2  -2  14      -2.38338474        -4284.753    -1.000
   7   3p3/2 -1/2  -2   4      -2.39043470        -1193.456    -0.585
   7   3p1/2 -1/2   1   5      -2.47968624        -7807.434     0.584
   7   3p3/2  1/2  -2   4      -2.39883918         2060.554    -0.014
   7   3p1/2  1/2   1   4      -2.47124065         6933.877     0.014
   7   3p3/2  3/2  -2   3      -2.40992739         4291.213     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -38.224
                                      (S)           -38.391
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002309


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359995090
                  INT       -0.0359995090     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003860913
                  INT       -0.0003860913     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000197192
                  INT        0.0000197192     RAT   1.0000000000
 IT   2  charge   DNS       -0.0042785300
                  INT       -0.0042785300     RAT   1.0000000000
 IT   2  spin     DNS       -0.0054469597
                  INT       -0.0054469597     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000941551
                  INT       -0.0000941551     RAT   1.0000000000
 IT   3  charge   DNS        0.0113460845
                  INT        0.0113460845     RAT   1.0000000000
 IT   3  spin     DNS       -0.0073659339
                  INT       -0.0073659339     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001114959
                  INT        0.0001114959     RAT   1.0000000000
 IT   4  charge   DNS        0.0122598344
                  INT        0.0122598344     RAT   1.0000000000
 IT   4  spin     DNS       -0.0070534454
                  INT       -0.0070534454     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001173348
                  INT        0.0001173348     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630539612
                  INT       -0.0630539612     RAT   1.0000000000
 IT   5  spin     DNS       -0.0025538100
                  INT       -0.0025538100     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000748664
                  INT       -0.0000748664     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675377858
                  INT       -0.0675377858     RAT   1.0000000000
 IT   6  spin     DNS       -0.0024094026
                  INT       -0.0024094026     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002227871
                  INT       -0.0002227871     RAT   1.0000000000
 IT   7  charge   DNS       -0.0585840185
                  INT       -0.0585840185     RAT   1.0000000000
 IT   7  spin     DNS        0.0083267145
                  INT        0.0083267145     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014720432
                  INT       -0.0014720432     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0201581555
 <SCF>:     TOTDOSEF    25.5123670381  TOTDOSEFX   25.5123670381

 <CHRDNS>:  TOTNOS       9.0201581555  DQ           0.0001581555
 <CHRDNS>:  TOTDOS      25.5123670381  TOTDOSX     25.5123670381


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00015816 els.
 E_F CORRECTION     -0.00000620
 NEW FERMI ENERGY    0.70175921


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0835   1.0528    0.0054  -0.0010  -0.00000  0.00000    -2.64 s      0.11
  p    1.2539   1.5300    0.0623  -0.0039   0.00098 -0.00002     0.01 ns     0.00
  d    1.3194   0.3135    0.0951   0.0012  -0.00240 -0.00003    -0.01 cor    0.11
  f    0.3636   0.0597    0.0199   0.0007  -0.00052  0.00002   -0.01
 sum   3.0205   2.9561    0.1827  -0.0029  -0.00194 -0.00002    -2.65 v+c   -2.53
 E_band         1.28344393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1068   0.5623    0.0050  -0.0014  -0.00000  0.00000    -7.32 s      3.17
  p    1.9720   0.6502   -0.0099  -0.0029   0.00013 -0.00008    -0.07 ns    -0.03
  d   16.3980   2.6150   -1.2502  -0.0352   0.09944 -0.00036     0.03 cor    3.15
  f    0.3553   0.0667    0.0189   0.0006  -0.00027  0.00003   -0.01
 sum  18.8320   3.8942   -1.2362  -0.0390   0.09929 -0.00041    -7.37 v+c   -4.23
 E_band         2.24076576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1032   0.6067    0.0051  -0.0018  -0.00000  0.00000    -9.53 s      6.70
  p    1.8207   0.7175    0.0095  -0.0038   0.00030 -0.00006    -0.03 ns    -0.04
  d   13.9358   3.5964   -0.1833  -0.0737   0.03882  0.00094     0.52 cor    6.67
  f    0.3450   0.0635    0.0185   0.0006  -0.00028  0.00003   -0.01
 sum  16.2047   4.9840   -0.1503  -0.0787   0.03883  0.00091    -9.05 v+c   -2.39
 E_band         2.88480703 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1025   0.6418    0.0050  -0.0002  -0.00000  0.00000    -0.03 s     -9.01
  p    1.7649   0.7617    0.0135  -0.0014   0.00043 -0.00008    -0.07 ns     0.04
  d   11.7881   4.5957   -0.0442   0.0282   0.04206 -0.00023    -0.19 cor   -8.97
  f    0.3339   0.0606    0.0184   0.0006  -0.00025  0.00003   -0.01
 sum  13.9894   6.0597   -0.0073   0.0272   0.04224 -0.00028    -0.30 v+c   -9.27
 E_band         3.50656634 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1863   0.5482    0.0156  -0.0009  -0.00000  0.00000    -4.21 s      2.48
  p    1.4059   0.7388    0.0239  -0.0027  -0.00097 -0.00001     0.01 ns    -0.02
  d   10.0044   2.5880    0.4210  -0.0193  -0.01835 -0.00021     0.01 cor    2.46
  f    0.2880   0.0697    0.0023  -0.0002  -0.00044 -0.00001    0.00
 sum  11.8846   3.9447    0.4627  -0.0232  -0.01976 -0.00023    -4.18 v+c   -1.72
 E_band         2.14749663 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1918   0.5884    0.0163  -0.0011  -0.00000  0.00000    -5.39 s      4.67
  p    1.3574   0.7949    0.0301  -0.0031  -0.00095 -0.00000     0.03 ns    -0.02
  d   15.6821   3.5845    0.8046  -0.0376  -0.02609 -0.00010     0.09 cor    4.65
  f    0.2763   0.0666    0.0020  -0.0002  -0.00043 -0.00001    0.00
 sum  17.5076   5.0344    0.8530  -0.0421  -0.02747 -0.00011    -5.27 v+c   -0.62
 E_band         2.78729228 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1992   0.6162    0.0170   0.0032  -0.00000 -0.00000    19.13 s    -38.39
  p    1.3569   0.8248    0.0284   0.0033  -0.00088 -0.00005    -0.10 ns     0.17
  d   22.6549   4.6093    2.6920   0.3734   0.12401 -0.00683    -4.25 cor  -38.22
  f    0.2651   0.0637    0.0024  -0.0001  -0.00041 -0.00001   -0.02
 sum  24.4760   6.1141    2.7398   0.3798   0.12272 -0.00689    14.76 v+c  -23.46
 E_band         3.43943389 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5124   9.0200             0.0535           -0.00164
 E_band         4.88191816 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.956059775620334     
 <SCF>:   QEL    21.894180465751859     
 <SCF>:   QEL    22.984045731232051     
 <SCF>:   QEL    24.059705331408150     
 <SCF>:   QEL    21.944675028157249     
 <SCF>:   QEL    23.034418509269628     
 <SCF>:   QEL    24.114074120953507     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95606  -0.04394  -0.00000    1  -0.01056   0.00740
       2   721  22  21.89418  -0.10582  -0.00000    1  -0.01056   0.00740
       3   721  23  22.98405  -0.01595   0.00000    1  -0.01056   0.00740
       4   721  24  24.05971   0.05971  -0.00000    1  -0.01056   0.00740
       5   721  22  21.94468  -0.05532  -0.00000    2   0.01056  -0.00740
       6   721  23  23.03442   0.03442   0.00000    2   0.01056  -0.00740
       7   721  24  24.11407   0.11407   0.00000    2   0.01056  -0.00740

     total energy       -3094.24293939

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751073
 *******************************************************************************

     rms-error for type  1:  V =  1.0340D-03     B =  1.0874D-03
     rms-error for type  2:  V =  3.9321D-03     B =  4.0012D-04
     rms-error for type  3:  V =  1.8798D-03     B =  6.4827D-04
     rms-error for type  4:  V =  1.3327D-03     B =  8.6402D-03
     rms-error for type  5:  V =  1.2633D-03     B =  1.5487D-03
     rms-error for type  6:  V =  6.5750D-04     B =  2.0693D-03
     rms-error for type  7:  V =  1.3364D-03     B =  1.5244D-03
     iter.  26     average:  V =  3.9321D-03     B =  8.6402D-03

     execution time for last iteration        14.668 sec


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


 *******************************************************************************
  26 ERR 0.393E-02 0.864E-02 EF  0.70176 -0.00001 D  25.512 M   0.0535  -0.0016
     ETOT      -3094.24293939    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386349     2     2    core     -
          Al     1  13   2  s  1/2      -6.751282     2     4    core     -
          Al     1  13   2  p  1/2      -3.994296
          Al     1  13   2  p  3/2      -3.961978     6    10    core     -

          Ti     2  22   1  s  1/2    -355.611947     2     2    core     -
          Ti     2  22   2  s  1/2     -38.122829     2     4    core     -
          Ti     2  22   2  p  1/2     -31.678640
          Ti     2  22   2  p  3/2     -31.255643     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361641     2    12    core     -
          Ti     2  22   3  p  1/2      -1.678072
          Ti     2  22   3  p  3/2      -1.630005     6    18    core     -

          V      3  23   1  s  1/2    -392.023729     2     2    core     -
          V      3  23   2  s  1/2     -42.979745     2     4    core     -
          V      3  23   2  p  1/2     -36.104017
          V      3  23   2  p  3/2     -35.583731     6    10    core     -
          V      3  23   3  s  1/2      -3.927904     2    12    core     -
          V      3  23   3  p  1/2      -2.071948
          V      3  23   3  p  3/2      -2.010544     6    18    core     -

          Cr     4  24   1  s  1/2    -430.199799     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046585     2     4    core     -
          Cr     4  24   2  p  1/2     -40.734620
          Cr     4  24   2  p  3/2     -40.101042     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487622     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457431
          Cr     4  24   3  p  3/2      -2.380741     6    18    core     -

          Ti     5  22   1  s  1/2    -355.651215     2     2    core     -
          Ti     5  22   2  s  1/2     -38.164878     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720384
          Ti     5  22   2  p  3/2     -31.297402     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395193     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709347
          Ti     5  22   3  p  3/2      -1.661054     6    18    core     -

          V      6  23   1  s  1/2    -392.058594     2     2    core     -
          V      6  23   2  s  1/2     -43.015196     2     4    core     -
          V      6  23   2  p  1/2     -36.139388
          V      6  23   2  p  3/2     -35.619104     6    10    core     -
          V      6  23   3  s  1/2      -3.957683     2    12    core     -
          V      6  23   3  p  1/2      -2.100197
          V      6  23   3  p  3/2      -2.038614     6    18    core     -

          Cr     7  24   1  s  1/2    -430.220124     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065222     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753404
          Cr     7  24   2  p  3/2     -40.119814     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504410     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473445
          Cr     7  24   3  p  3/2      -2.396657     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638236      -345270.637    -0.997
   1   1s1/2  1/2  -1   2    -109.38631573       345270.761     0.997
                                                      0.124    -0.000

   1   2s1/2 -1/2  -1  12      -6.75132155       -23335.261    -1.000
   1   2s1/2  1/2  -1   3      -6.75124302        23335.248     1.000
                                                     -0.012    -0.000

   1   2p3/2 -3/2  -2  18      -3.96202635        -3543.419    -1.000
   1   2p3/2 -1/2  -2   4      -3.96199430        -1184.088    -0.331
   1   2p1/2 -1/2   1   5      -3.99428020        -6001.486     0.330
   1   2p3/2  1/2  -2   3      -3.96196231         1178.220     0.336
   1   2p1/2  1/2   1   3      -3.99431217         6007.343    -0.336
   1   2p3/2  3/2  -2   3      -3.96193038         3543.430     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.112
  *********************************************************


          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    -355.61196314     -1761354.988    -0.992
   2   1s1/2  1/2  -1   2    -355.61193031      1761355.114     0.992
                                                      0.125    -0.000

   2   2s1/2 -1/2  -1   8     -38.12315444      -154127.183    -0.999
   2   2s1/2  1/2  -1   3     -38.12250308       154130.581     0.999
                                                      3.398    -0.000

   2   2p3/2 -3/2  -2  10     -31.25590623       -25845.981    -0.998
   2   2p3/2 -1/2  -2   3     -31.25573055        -8624.425    -0.332
   2   2p1/2 -1/2   1   5     -31.67855414       -45059.049     0.331
   2   2p3/2  1/2  -2   3     -31.25555501         8606.453     0.334
   2   2p1/2  1/2   1   3     -31.67872650        45076.440    -0.333
   2   2p3/2  3/2  -2   3     -31.25537961        25846.556     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36260273       -21215.783    -1.000
   2   3s1/2  1/2  -1   3      -3.36067974        21215.454     1.000
                                                     -0.329     0.000

   2   3p3/2 -3/2  -2  14      -1.63096140        -2965.054    -1.000
   2   3p3/2 -1/2  -2   4      -1.63030637        -1023.414    -0.297
   2   3p1/2 -1/2   1   5      -1.67776990        -5149.722     0.297
   2   3p3/2  1/2  -2   4      -1.62966895          957.097     0.368
   2   3p1/2  1/2   1   4      -1.67840791         5216.095    -0.368
   2   3p3/2  3/2  -2   3      -1.62904779         2964.978     1.000
                                                     -0.019     0.000

  ---------------------------------------------------------
                                                      3.169
                                      (S)             3.195
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001757

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02374794     -2023732.197    -0.991
   3   1s1/2  1/2  -1   2    -392.02370944      2023732.495     0.991
                                                      0.298    -0.000

   3   2s1/2 -1/2  -1   7     -42.98058764      -180151.771    -0.998
   3   2s1/2  1/2  -1   3     -42.97890316       180160.876     0.998
                                                      9.105    -0.000

   3   2p3/2 -3/2  -2   9     -35.58439957       -30274.990    -0.998
   3   2p3/2 -1/2  -2   3     -35.58395309       -10113.739    -0.330
   3   2p1/2 -1/2   1   5     -36.10379916       -52991.852     0.330
   3   2p3/2  1/2  -2   3     -35.58350736        10070.264     0.335
   3   2p1/2  1/2   1   3     -36.10423590        53033.768    -0.334
   3   2p3/2  3/2  -2   3     -35.58306237        30276.529     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93010194       -25384.325    -1.000
   3   3s1/2  1/2  -1   3      -3.92570646        25381.675     1.000
                                                     -2.650     0.000

   3   3p3/2 -3/2  -2  14      -2.01270140        -3598.337    -1.000
   3   3p3/2 -1/2  -2   4      -2.01119391        -1277.811    -0.269
   3   3p1/2 -1/2   1   5      -2.07129594        -6241.327     0.268
   3   3p3/2  1/2  -2   4      -2.00975866         1135.407     0.393
   3   3p1/2  1/2   1   4      -2.07273505         6384.316    -0.393
   3   3p3/2  3/2  -2   3      -2.00838617         3597.734     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      6.715
                                      (S)             6.753
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001462

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.19981685     -2312157.538    -0.990
   4   1s1/2  1/2  -1   2    -430.19978049      2312157.199     0.990
                                                     -0.339     0.000

   4   2s1/2 -1/2  -1   7     -48.04518592      -209113.809    -0.998
   4   2s1/2  1/2  -1   3     -48.04798314       209097.837     0.998
                                                    -15.972     0.000

   4   2p3/2 -3/2  -2   9     -40.09995665       -35187.149    -0.998
   4   2p3/2 -1/2  -2   4     -40.10067886       -11695.074    -0.336
   4   2p1/2 -1/2   1   5     -40.73497563       -61913.978     0.335
   4   2p3/2  1/2  -2   3     -40.10140269        11762.466     0.330
   4   2p1/2  1/2   1   3     -40.73426844        61849.324    -0.329
   4   2p3/2  3/2  -2   3     -40.10212813        35184.452     0.998
                                                      0.041     0.000

   4   3s1/2 -1/2  -1  11      -4.48437502       -29932.427    -1.000
   4   3s1/2  1/2  -1   3      -4.49086903        29940.274     1.000
                                                      7.847    -0.000

   4   3p3/2 -3/2  -2  13      -2.37760448        -4282.716    -1.000
   4   3p3/2 -1/2  -2   4      -2.37958416        -1340.746    -0.403
   4   3p1/2 -1/2   1   5      -2.45859382        -7648.961     0.403
   4   3p3/2  1/2  -2   4      -2.38166898         1538.508     0.257
   4   3p1/2  1/2   1   4      -2.45649769         7449.411    -0.257
   4   3p3/2  3/2  -2   3      -2.38387767         4284.502     1.000
                                                     -0.002    -0.000

  ---------------------------------------------------------
                                                     -8.426
                                      (S)            -8.464
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000644

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65122661     -1761352.710    -0.992
   5   1s1/2  1/2  -1   2    -355.65120392      1761352.816     0.992
                                                      0.106    -0.000

   5   2s1/2 -1/2  -1   8     -38.16512425      -154126.154    -0.999
   5   2s1/2  1/2  -1   3     -38.16463244       154128.736     0.999
                                                      2.582    -0.000

   5   2p3/2 -3/2  -2  10     -31.29760049       -25845.316    -0.998
   5   2p3/2 -1/2  -2   3     -31.29746800        -8621.966    -0.332
   5   2p1/2 -1/2   1   5     -31.72031955       -45059.882     0.331
   5   2p3/2  1/2  -2   3     -31.29733558         8608.409     0.334
   5   2p1/2  1/2   1   3     -31.72044955        45072.998    -0.333
   5   2p3/2  3/2  -2   3     -31.29720325        25845.753     0.998
                                                     -0.005    -0.000

   5   3s1/2 -1/2  -1  11      -3.39591989       -21263.368    -1.000
   5   3s1/2  1/2  -1   3      -3.39446640        21263.123     1.000
                                                     -0.245     0.000

   5   3p3/2 -3/2  -2  15      -1.66177824        -2976.120    -1.000
   5   3p3/2 -1/2  -2   4      -1.66128557        -1018.193    -0.306
   5   3p1/2 -1/2   1   5      -1.70911560        -5177.517     0.306
   5   3p3/2  1/2  -2   4      -1.66080284          968.055     0.359
   5   3p1/2  1/2   1   4      -1.70959871         5227.693    -0.359
   5   3p3/2  3/2  -2   3      -1.66032949         2976.070     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.426
                                      (S)             2.443
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001123

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05860656     -2023732.910    -0.991
   6   1s1/2  1/2  -1   2    -392.05858178      2023733.122     0.991
                                                      0.212    -0.000

   6   2s1/2 -1/2  -1   7     -43.01578021      -180153.721    -0.998
   6   2s1/2  1/2  -1   3     -43.01461103       180160.059     0.998
                                                      6.338    -0.000

   6   2p3/2 -3/2  -2   9     -35.61956797       -30275.147    -0.998
   6   2p3/2 -1/2  -2   3     -35.61925841       -10107.012    -0.331
   6   2p1/2 -1/2   1   5     -36.13923683       -52998.162     0.330
   6   2p3/2  1/2  -2   3     -35.61894922        10076.855     0.334
   6   2p1/2  1/2   1   3     -36.13953977        53027.235    -0.333
   6   2p3/2  3/2  -2   3     -35.61864038        30276.218     0.998
                                                     -0.014    -0.000

   6   3s1/2 -1/2  -1  10      -3.95920267       -25419.558    -1.000
   6   3s1/2  1/2  -1   3      -3.95616408        25417.631     1.000
                                                     -1.927     0.000

   6   3p3/2 -3/2  -2  14      -2.04010518        -3606.942    -1.000
   6   3p3/2 -1/2  -2   4      -2.03907839        -1254.834    -0.289
   6   3p1/2 -1/2   1   5      -2.09973131        -6282.058     0.289
   6   3p3/2  1/2  -2   4      -2.03808532         1156.575     0.375
   6   3p1/2  1/2   1   4      -2.10072711         6380.739    -0.375
   6   3p3/2  3/2  -2   3      -2.03712285         3606.511     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.599
                                      (S)             4.622
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000811

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22010435     -2312162.714    -0.990
   7   1s1/2  1/2  -1   2    -430.22014277      2312160.837     0.990
                                                     -1.878     0.000

   7   2s1/2 -1/2  -1   7     -48.05940669      -209140.598    -0.998
   7   2s1/2  1/2  -1   3     -48.07103898       209075.716     0.998
                                                    -64.882     0.000

   7   2p3/2 -3/2  -2   9     -40.11526131       -35191.880    -0.998
   7   2p3/2 -1/2  -2   4     -40.11826824       -11590.459    -0.345
   7   2p1/2 -1/2   1   5     -40.75491686       -62015.660     0.344
   7   2p3/2  1/2  -2   3     -40.12130317        11873.113     0.320
   7   2p1/2  1/2   1   3     -40.75194930        61744.129    -0.319
   7   2p3/2  3/2  -2   3     -40.12436689        35180.922     0.998
                                                      0.166     0.000

   7   3s1/2 -1/2  -1  11      -4.49078894       -29938.082    -1.000
   7   3s1/2  1/2  -1   3      -4.51803235        29966.571     1.000
                                                     28.489    -0.000

   7   3p3/2 -3/2  -2  14      -2.38342536        -4284.756    -1.000
   7   3p3/2 -1/2  -2   4      -2.39045921        -1193.716    -0.584
   7   3p1/2 -1/2   1   5      -2.47966518        -7807.155     0.584
   7   3p3/2  1/2  -2   4      -2.39884152         2058.130    -0.013
   7   3p1/2  1/2   1   4      -2.47124187         6936.298     0.013
   7   3p3/2  3/2  -2   3      -2.40989036         4291.200     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -38.104
                                      (S)           -38.271
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002303


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359982153
                  INT       -0.0359982153     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003754108
                  INT       -0.0003754108     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000196432
                  INT        0.0000196432     RAT   1.0000000000
 IT   2  charge   DNS       -0.0042675594
                  INT       -0.0042675594     RAT   1.0000000000
 IT   2  spin     DNS       -0.0054667993
                  INT       -0.0054667993     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000906374
                  INT       -0.0000906374     RAT   1.0000000000
 IT   3  charge   DNS        0.0113637593
                  INT        0.0113637593     RAT   1.0000000000
 IT   3  spin     DNS       -0.0073641867
                  INT       -0.0073641867     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001121126
                  INT        0.0001121126     RAT   1.0000000000
 IT   4  charge   DNS        0.0122713016
                  INT        0.0122713016     RAT   1.0000000000
 IT   4  spin     DNS       -0.0069997487
                  INT       -0.0069997487     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001138007
                  INT        0.0001138007     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630495628
                  INT       -0.0630495628     RAT   1.0000000000
 IT   5  spin     DNS       -0.0025099693
                  INT       -0.0025099693     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000741009
                  INT       -0.0000741009     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675358843
                  INT       -0.0675358843     RAT   1.0000000000
 IT   6  spin     DNS       -0.0023270435
                  INT       -0.0023270435     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002232471
                  INT       -0.0002232471     RAT   1.0000000000
 IT   7  charge   DNS       -0.0585958908
                  INT       -0.0585958908     RAT   1.0000000000
 IT   7  spin     DNS        0.0084123498
                  INT        0.0084123498     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014683700
                  INT       -0.0014683700     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199673570
 <SCF>:     TOTDOSEF    25.5080958410  TOTDOSEFX   25.5080958410

 <CHRDNS>:  TOTNOS       9.0199673570  DQ          -0.0000326430
 <CHRDNS>:  TOTDOS      25.5080958410  TOTDOSX     25.5080958410


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003264 els.
 E_F CORRECTION      0.00000128
 NEW FERMI ENERGY    0.70176049


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0835   1.0528    0.0054  -0.0010  -0.00000  0.00000    -2.61 s      0.11
  p    1.2538   1.5300    0.0628  -0.0038   0.00098 -0.00002     0.01 ns     0.00
  d    1.3191   0.3135    0.0951   0.0013  -0.00238 -0.00003    -0.01 cor    0.11
  f    0.3635   0.0597    0.0200   0.0007  -0.00052  0.00002   -0.01
 sum   3.0199   2.9561    0.1834  -0.0028  -0.00193 -0.00002    -2.62 v+c   -2.51
 E_band         1.28344774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1067   0.5623    0.0050  -0.0014  -0.00000  0.00000    -7.27 s      3.19
  p    1.9721   0.6502   -0.0077  -0.0029   0.00011 -0.00008    -0.07 ns    -0.03
  d   16.4022   2.6148   -1.2465  -0.0353   0.09898 -0.00035     0.03 cor    3.17
  f    0.3552   0.0667    0.0189   0.0006  -0.00027  0.00003   -0.01
 sum  18.8362   3.8940   -1.2302  -0.0391   0.09882 -0.00039    -7.32 v+c   -4.15
 E_band         2.24068854 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1031   0.6067    0.0052  -0.0018  -0.00000  0.00000    -9.49 s      6.75
  p    1.8206   0.7175    0.0114  -0.0038   0.00028 -0.00006    -0.03 ns    -0.04
  d   13.9368   3.5964   -0.1764  -0.0739   0.03805  0.00095     0.52 cor    6.72
  f    0.3450   0.0635    0.0185   0.0006  -0.00028  0.00003   -0.01
 sum  16.2056   4.9840   -0.1413  -0.0790   0.03805  0.00092    -9.01 v+c   -2.30
 E_band         2.88481071 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1025   0.6418    0.0050  -0.0003  -0.00000  0.00000    -0.29 s     -8.46
  p    1.7649   0.7617    0.0154  -0.0015   0.00041 -0.00008    -0.07 ns     0.04
  d   11.7852   4.5957   -0.0253   0.0246   0.04073 -0.00020    -0.16 cor   -8.43
  f    0.3338   0.0606    0.0185   0.0006  -0.00024  0.00003   -0.01
 sum  13.9864   6.0597    0.0136   0.0235   0.04089 -0.00025    -0.53 v+c   -8.96
 E_band         3.50659753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1862   0.5482    0.0156  -0.0009  -0.00000  0.00000    -4.12 s      2.44
  p    1.4059   0.7388    0.0253  -0.0027  -0.00097 -0.00001     0.02 ns    -0.02
  d   10.0029   2.5880    0.4270  -0.0189  -0.01860 -0.00021     0.01 cor    2.43
  f    0.2880   0.0697    0.0025  -0.0002  -0.00042 -0.00001    0.00
 sum  11.8830   3.9447    0.4704  -0.0227  -0.02000 -0.00022    -4.09 v+c   -1.66
 E_band         2.14750766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1918   0.5884    0.0163  -0.0011  -0.00000  0.00000    -5.28 s      4.62
  p    1.3574   0.7949    0.0314  -0.0031  -0.00096 -0.00000     0.03 ns    -0.02
  d   15.6795   3.5845    0.8098  -0.0367  -0.02623 -0.00011     0.09 cor    4.60
  f    0.2763   0.0666    0.0022  -0.0002  -0.00041 -0.00001    0.00
 sum  17.5049   5.0344    0.8597  -0.0412  -0.02760 -0.00012    -5.17 v+c   -0.57
 E_band         2.78728976 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1991   0.6162    0.0170   0.0032  -0.00000 -0.00000    19.14 s    -38.27
  p    1.3569   0.8248    0.0297   0.0033  -0.00089 -0.00005    -0.10 ns     0.17
  d   22.6469   4.6093    2.6844   0.3730   0.12388 -0.00682    -4.24 cor  -38.10
  f    0.2650   0.0637    0.0025  -0.0001  -0.00040 -0.00001   -0.02
 sum  24.4679   6.1140    2.7336   0.3794   0.12259 -0.00687    14.78 v+c  -23.32
 E_band         3.43940155 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.5081   9.0200             0.0528           -0.00163
 E_band         4.88192498 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.956066769318014     
 <SCF>:   QEL    21.894042811546612     
 <SCF>:   QEL    22.984048755269264     
 <SCF>:   QEL    24.059735506557917     
 <SCF>:   QEL    21.944694392106655     
 <SCF>:   QEL    23.034414176194318     
 <SCF>:   QEL    24.113997604658962     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95607  -0.04393  -0.00000    1  -0.01055   0.00739
       2   721  22  21.89404  -0.10596  -0.00000    1  -0.01055   0.00739
       3   721  23  22.98405  -0.01595  -0.00000    1  -0.01055   0.00739
       4   721  24  24.05974   0.05974  -0.00000    1  -0.01055   0.00739
       5   721  22  21.94469  -0.05531  -0.00000    2   0.01055  -0.00739
       6   721  23  23.03441   0.03441  -0.00000    2   0.01055  -0.00739
       7   721  24  24.11400   0.11400   0.00000    2   0.01055  -0.00739

     total energy       -3094.24294142

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751073
 *******************************************************************************

     rms-error for type  1:  V =  1.0420D-03     B =  1.0862D-03
     rms-error for type  2:  V =  2.3285D-03     B =  3.4817D-04
     rms-error for type  3:  V =  1.9060D-03     B =  6.0218D-04
     rms-error for type  4:  V =  1.1844D-03     B =  8.3492D-03
     rms-error for type  5:  V =  8.8486D-04     B =  1.5744D-03
     rms-error for type  6:  V =  7.3406D-04     B =  2.1449D-03
     rms-error for type  7:  V =  6.7486D-04     B =  1.3702D-03
     iter.  27     average:  V =  2.3285D-03     B =  8.3492D-03

     execution time for last iteration        14.674 sec


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


 *******************************************************************************
  27 ERR 0.233E-02 0.835E-02 EF  0.70176  0.00000 D  25.508 M   0.0528  -0.0016
     ETOT      -3094.24294142    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386357     2     2    core     -
          Al     1  13   2  s  1/2      -6.751283     2     4    core     -
          Al     1  13   2  p  1/2      -3.994291
          Al     1  13   2  p  3/2      -3.961974     6    10    core     -

          Ti     2  22   1  s  1/2    -355.611987     2     2    core     -
          Ti     2  22   2  s  1/2     -38.122723     2     4    core     -
          Ti     2  22   2  p  1/2     -31.678549
          Ti     2  22   2  p  3/2     -31.255551     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361557     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677998
          Ti     2  22   3  p  3/2      -1.629932     6    18    core     -

          V      3  23   1  s  1/2    -392.024014     2     2    core     -
          V      3  23   2  s  1/2     -42.979811     2     4    core     -
          V      3  23   2  p  1/2     -36.104108
          V      3  23   2  p  3/2     -35.583820     6    10    core     -
          V      3  23   3  s  1/2      -3.927872     2    12    core     -
          V      3  23   3  p  1/2      -2.071919
          V      3  23   3  p  3/2      -2.010516     6    18    core     -

          Cr     4  24   1  s  1/2    -430.200563     2     2    core     -
          Cr     4  24   2  s  1/2     -48.046910     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735003
          Cr     4  24   2  p  3/2     -40.101420     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487637     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457445
          Cr     4  24   3  p  3/2      -2.380754     6    18    core     -

          Ti     5  22   1  s  1/2    -355.651292     2     2    core     -
          Ti     5  22   2  s  1/2     -38.164846     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720363
          Ti     5  22   2  p  3/2     -31.297380     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395172     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709330
          Ti     5  22   3  p  3/2      -1.661037     6    18    core     -

          V      6  23   1  s  1/2    -392.058795     2     2    core     -
          V      6  23   2  s  1/2     -43.015243     2     4    core     -
          V      6  23   2  p  1/2     -36.139452
          V      6  23   2  p  3/2     -35.619167     6    10    core     -
          V      6  23   3  s  1/2      -3.957675     2    12    core     -
          V      6  23   3  p  1/2      -2.100191
          V      6  23   3  p  3/2      -2.038608     6    18    core     -

          Cr     7  24   1  s  1/2    -430.220709     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065445     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753673
          Cr     7  24   2  p  3/2     -40.120078     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504420     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473456
          Cr     7  24   3  p  3/2      -2.396667     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638772      -345270.746    -0.997
   1   1s1/2  1/2  -1   2    -109.38632571       345270.860     0.997
                                                      0.115    -0.000

   1   2s1/2 -1/2  -1  12      -6.75131903       -23335.214    -1.000
   1   2s1/2  1/2  -1   3      -6.75124629        23335.202     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.96201811        -3543.411    -1.000
   1   2p3/2 -1/2  -2   4      -3.96198842        -1183.868    -0.331
   1   2p1/2 -1/2   1   5      -3.99427657        -6001.689     0.331
   1   2p3/2  1/2  -2   3      -3.96195878         1178.431     0.336
   1   2p1/2  1/2   1   3      -3.99430620         6007.117    -0.335
   1   2p3/2  3/2  -2   3      -3.96192919         3543.422     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (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    -355.61200285     -1761355.227    -0.992
   2   1s1/2  1/2  -1   2    -355.61197138      1761355.355     0.992
                                                      0.128    -0.000

   2   2s1/2 -1/2  -1   8     -38.12305572      -154127.359    -0.999
   2   2s1/2  1/2  -1   3     -38.12238936       154130.847     0.999
                                                      3.488    -0.000

   2   2p3/2 -3/2  -2  10     -31.25581992       -25846.028    -0.998
   2   2p3/2 -1/2  -2   3     -31.25564041        -8624.640    -0.332
   2   2p1/2 -1/2   1   5     -31.67846125       -45058.956     0.331
   2   2p3/2  1/2  -2   3     -31.25546104         8606.276     0.334
   2   2p1/2  1/2   1   3     -31.67863735        45076.723    -0.333
   2   2p3/2  3/2  -2   3     -31.25528182        25846.618     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36254197       -21215.485    -1.000
   2   3s1/2  1/2  -1   3      -3.36057265        21215.149     1.000
                                                     -0.336     0.000

   2   3p3/2 -3/2  -2  14      -1.63091135        -2964.991    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024023        -1024.279    -0.296
   2   3p1/2 -1/2   1   5      -1.67768908        -5148.722     0.296
   2   3p3/2  1/2  -2   4      -1.62958758          956.374     0.369
   2   3p1/2  1/2   1   4      -1.67834234         5216.686    -0.369
   2   3p3/2  3/2  -2   3      -1.62895196         2964.912     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      3.254
                                      (S)             3.280
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001793

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02403251     -2023732.536    -0.991
   3   1s1/2  1/2  -1   2    -392.02399577      2023732.838     0.991
                                                      0.302    -0.000

   3   2s1/2 -1/2  -1   7     -42.98067538      -180152.071    -0.998
   3   2s1/2  1/2  -1   3     -42.97894567       180161.438     0.998
                                                      9.367    -0.000

   3   2p3/2 -3/2  -2   9     -35.58450614       -30275.066    -0.998
   3   2p3/2 -1/2  -2   3     -35.58404798       -10114.343    -0.330
   3   2p1/2 -1/2   1   5     -36.10388452       -52991.474     0.329
   3   2p3/2  1/2  -2   3     -35.58359061        10069.734     0.335
   3   2p1/2  1/2   1   3     -36.10433264        53034.480    -0.334
   3   2p3/2  3/2  -2   3     -35.58313403        30276.649     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93012847       -25384.300    -1.000
   3   3s1/2  1/2  -1   3      -3.92561487        25381.559     1.000
                                                     -2.740     0.000

   3   3p3/2 -3/2  -2  14      -2.01273060        -3598.331    -1.000
   3   3p3/2 -1/2  -2   4      -2.01118103        -1280.100    -0.267
   3   3p1/2 -1/2   1   5      -2.07125197        -6238.993     0.267
   3   3p3/2  1/2  -2   4      -2.00970774         1133.888     0.395
   3   3p1/2  1/2   1   4      -2.07272925         6385.812    -0.395
   3   3p3/2  3/2  -2   3      -2.00830047         3597.706     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      6.890
                                      (S)             6.928
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001492

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20058124     -2312158.108    -0.990
   4   1s1/2  1/2  -1   2    -430.20054465      2312157.861     0.990
                                                     -0.247     0.000

   4   2s1/2 -1/2  -1   7     -48.04581096      -209113.119    -0.998
   4   2s1/2  1/2  -1   3     -48.04800937       209100.504     0.998
                                                    -12.615     0.000

   4   2p3/2 -3/2  -2   9     -40.10056876       -35187.084    -0.998
   4   2p3/2 -1/2  -2   3     -40.10113558       -11702.345    -0.335
   4   2p1/2 -1/2   1   5     -40.73528121       -61907.448     0.334
   4   2p3/2  1/2  -2   3     -40.10170339        11755.210     0.330
   4   2p1/2  1/2   1   3     -40.73472655        61856.746    -0.329
   4   2p3/2  3/2  -2   3     -40.10227219        35184.954     0.998
                                                      0.032     0.000

   4   3s1/2 -1/2  -1  11      -4.48509394       -29933.441    -1.000
   4   3s1/2  1/2  -1   3      -4.49018085        29939.814     1.000
                                                      6.373    -0.000

   4   3p3/2 -3/2  -2  13      -2.37830057        -4282.940    -1.000
   4   3p3/2 -1/2  -2   4      -2.37986749        -1357.831    -0.388
   4   3p1/2 -1/2   1   5      -2.45833602        -7631.829     0.388
   4   3p3/2  1/2  -2   4      -2.38150001         1512.351     0.274
   4   3p1/2  1/2   1   4      -2.45669433         7475.854    -0.274
   4   3p3/2  3/2  -2   3      -2.38320710         4284.392     1.000
                                                     -0.003    -0.000

  ---------------------------------------------------------
                                                     -6.459
                                      (S)            -6.488
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000480

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65130305     -1761352.908    -0.992
   5   1s1/2  1/2  -1   2    -355.65128165      1761353.011     0.992
                                                      0.103    -0.000

   5   2s1/2 -1/2  -1   8     -38.16507722      -154126.399    -0.999
   5   2s1/2  1/2  -1   3     -38.16461485       154128.828     0.999
                                                      2.430    -0.000

   5   2p3/2 -3/2  -2  10     -31.29756651       -25845.370    -0.998
   5   2p3/2 -1/2  -2   3     -31.29744192        -8621.575    -0.332
   5   2p1/2 -1/2   1   5     -31.72030202       -45060.345     0.331
   5   2p3/2  1/2  -2   3     -31.29731739         8608.825     0.334
   5   2p1/2  1/2   1   3     -31.72042428        45072.679    -0.333
   5   2p3/2  3/2  -2   3     -31.29719293        25845.781     0.998
                                                     -0.004    -0.000

   5   3s1/2 -1/2  -1  11      -3.39585603       -21263.179    -1.000
   5   3s1/2  1/2  -1   3      -3.39448730        21262.955     1.000
                                                     -0.223     0.000

   5   3p3/2 -3/2  -2  15      -1.66171992        -2976.083    -1.000
   5   3p3/2 -1/2  -2   4      -1.66125626        -1016.609    -0.308
   5   3p1/2 -1/2   1   5      -1.70911146        -5179.034     0.308
   5   3p3/2  1/2  -2   4      -1.66080142          969.371     0.358
   5   3p1/2  1/2   1   4      -1.70956665         5226.303    -0.358
   5   3p3/2  3/2  -2   3      -1.66035491         2976.039     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.294
                                      (S)             2.310
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001072

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05880661     -2023733.174    -0.991
   6   1s1/2  1/2  -1   2    -392.05878404      2023733.376     0.991
                                                      0.203    -0.000

   6   2s1/2 -1/2  -1   7     -43.01580169      -180154.150    -0.998
   6   2s1/2  1/2  -1   3     -43.01468369       180160.220     0.998
                                                      6.071    -0.000

   6   2p3/2 -3/2  -2   9     -35.61961068       -30275.237    -0.998
   6   2p3/2 -1/2  -2   3     -35.61931482       -10106.365    -0.331
   6   2p1/2 -1/2   1   5     -36.13930800       -52998.926     0.330
   6   2p3/2  1/2  -2   3     -35.61901929        10077.540     0.334
   6   2p1/2  1/2   1   3     -36.13959754        53026.712    -0.333
   6   2p3/2  3/2  -2   3     -35.61872408        30276.262     0.998
                                                     -0.013    -0.000

   6   3s1/2 -1/2  -1  10      -3.95912843       -25419.444    -1.000
   6   3s1/2  1/2  -1   3      -3.95622179        25417.590     1.000
                                                     -1.855     0.000

   6   3p3/2 -3/2  -2  14      -2.04003465        -3606.919    -1.000
   6   3p3/2 -1/2  -2   4      -2.03905387        -1252.396    -0.291
   6   3p1/2 -1/2   1   5      -2.09974424        -6284.476     0.291
   6   3p3/2  1/2  -2   4      -2.03810388         1158.415     0.373
   6   3p1/2  1/2   1   4      -2.10069685         6378.862    -0.373
   6   3p3/2  3/2  -2   3      -2.03718196         3606.505     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      4.397
                                      (S)             4.419
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000779

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22068884     -2312163.231    -0.990
   7   1s1/2  1/2  -1   2    -430.22072856      2312161.371     0.990
                                                     -1.860     0.000

   7   2s1/2 -1/2  -1   7     -48.05968885      -209141.050    -0.998
   7   2s1/2  1/2  -1   3     -48.07120116       209076.844     0.998
                                                    -64.206     0.000

   7   2p3/2 -3/2  -2   9     -40.11557279       -35192.000    -0.998
   7   2p3/2 -1/2  -2   4     -40.11854917       -11591.906    -0.345
   7   2p1/2 -1/2   1   5     -40.75516941       -62014.637     0.344
   7   2p3/2  1/2  -2   3     -40.12155297        11871.661     0.320
   7   2p1/2  1/2   1   3     -40.75223228        61745.890    -0.319
   7   2p3/2  3/2  -2   3     -40.12458498        35181.156     0.998
                                                      0.164     0.000

   7   3s1/2 -1/2  -1  11      -4.49093987       -29938.309    -1.000
   7   3s1/2  1/2  -1   3      -4.51790116        29966.524     1.000
                                                     28.214    -0.000

   7   3p3/2 -3/2  -2  14      -2.38357275        -4284.809    -1.000
   7   3p3/2 -1/2  -2   4      -2.39054942        -1194.662    -0.582
   7   3p1/2 -1/2   1   5      -2.47959526        -7806.223     0.582
   7   3p3/2  1/2  -2   4      -2.39885315         2049.589    -0.009
   7   3p1/2  1/2   1   4      -2.47125093         6944.915     0.009
   7   3p3/2  3/2  -2   3      -2.40976304         4291.190     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -37.687
                                      (S)           -37.852
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002280


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360018367
                  INT       -0.0360018367     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003358509
                  INT       -0.0003358509     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000194309
                  INT        0.0000194309     RAT   1.0000000000
 IT   2  charge   DNS       -0.0042115395
                  INT       -0.0042115395     RAT   1.0000000000
 IT   2  spin     DNS       -0.0055526138
                  INT       -0.0055526138     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000769268
                  INT       -0.0000769268     RAT   1.0000000000
 IT   3  charge   DNS        0.0113980086
                  INT        0.0113980086     RAT   1.0000000000
 IT   3  spin     DNS       -0.0073643186
                  INT       -0.0073643186     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001146493
                  INT        0.0001146493     RAT   1.0000000000
 IT   4  charge   DNS        0.0122692974
                  INT        0.0122692974     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068098850
                  INT       -0.0068098850     RAT   1.0000000000
 IT   4  orbital  DNS        0.0001011007
                  INT        0.0001011007     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630593551
                  INT       -0.0630593551     RAT   1.0000000000
 IT   5  spin     DNS       -0.0023497000
                  INT       -0.0023497000     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000718116
                  INT       -0.0000718116     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675613331
                  INT       -0.0675613331     RAT   1.0000000000
 IT   6  spin     DNS       -0.0020218221
                  INT       -0.0020218221     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002261688
                  INT       -0.0002261688     RAT   1.0000000000
 IT   7  charge   DNS       -0.0586593090
                  INT       -0.0586593090     RAT   1.0000000000
 IT   7  spin     DNS        0.0087466788
                  INT        0.0087466788     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014576897
                  INT       -0.0014576897     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0197596637
 <SCF>:     TOTDOSEF    25.4917515516  TOTDOSEFX   25.4917515516

 <CHRDNS>:  TOTNOS       9.0197596637  DQ          -0.0002403363
 <CHRDNS>:  TOTDOS      25.4917515516  TOTDOSX     25.4917515516


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00024034 els.
 E_F CORRECTION      0.00000943
 NEW FERMI ENERGY    0.70176992


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0834   1.0528    0.0055  -0.0009  -0.00000  0.00000    -2.51 s      0.10
  p    1.2531   1.5300    0.0651  -0.0035   0.00097 -0.00002     0.01 ns     0.00
  d    1.3184   0.3134    0.0955   0.0013  -0.00232 -0.00002    -0.01 cor    0.10
  f    0.3634   0.0597    0.0202   0.0007  -0.00051  0.00002   -0.01
 sum   3.0183   2.9561    0.1862  -0.0024  -0.00186 -0.00002    -2.53 v+c   -2.43
 E_band         1.28346478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1067   0.5624    0.0052  -0.0014  -0.00000  0.00000    -7.08 s      3.28
  p    1.9707   0.6502    0.0006  -0.0029   0.00007 -0.00008    -0.07 ns    -0.03
  d   16.4039   2.6146   -1.2323  -0.0356   0.09736 -0.00030     0.04 cor    3.25
  f    0.3551   0.0667    0.0191   0.0006  -0.00027  0.00003   -0.01
 sum  18.8364   3.8939   -1.2074  -0.0393   0.09716 -0.00035    -7.12 v+c   -3.86
 E_band         2.24062045 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1031   0.6067    0.0053  -0.0018  -0.00000  0.00000    -9.37 s      6.93
  p    1.8194   0.7176    0.0187  -0.0037   0.00024 -0.00006    -0.03 ns    -0.04
  d   13.9309   3.5963   -0.1506  -0.0749   0.03527  0.00099     0.54 cor    6.89
  f    0.3448   0.0635    0.0187   0.0006  -0.00028  0.00003   -0.01
 sum  16.1982   4.9841   -0.1079  -0.0798   0.03523  0.00096    -8.87 v+c   -1.98
 E_band         2.88485070 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6417    0.0052  -0.0004  -0.00000  0.00000    -1.24 s     -6.49
  p    1.7637   0.7617    0.0225  -0.0016   0.00036 -0.00008    -0.07 ns     0.03
  d   11.7708   4.5957    0.0446   0.0113   0.03587 -0.00008    -0.07 cor   -6.46
  f    0.3337   0.0606    0.0186   0.0007  -0.00024  0.00003   -0.01
 sum  13.9706   6.0597    0.0910   0.0099   0.03599 -0.00013    -1.38 v+c   -7.84
 E_band         3.50666323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1861   0.5482    0.0158  -0.0008  -0.00000  0.00000    -3.79 s      2.31
  p    1.4051   0.7388    0.0306  -0.0027  -0.00101 -0.00000     0.02 ns    -0.02
  d    9.9980   2.5881    0.4500  -0.0173  -0.01953 -0.00019     0.01 cor    2.29
  f    0.2878   0.0697    0.0032  -0.0003  -0.00036 -0.00001    0.00
 sum  11.8770   3.9447    0.4996  -0.0211  -0.02090 -0.00020    -3.76 v+c   -1.47
 E_band         2.14754960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1916   0.5884    0.0165  -0.0010  -0.00000  0.00000    -4.88 s      4.42
  p    1.3566   0.7949    0.0361  -0.0030  -0.00099 -0.00000     0.03 ns    -0.02
  d   15.6740   3.5845    0.8309  -0.0334  -0.02670 -0.00013     0.07 cor    4.40
  f    0.2761   0.0666    0.0029  -0.0003  -0.00035 -0.00001    0.00
 sum  17.4984   5.0345    0.8864  -0.0377  -0.02805 -0.00014    -4.78 v+c   -0.39
 E_band         2.78733473 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1990   0.6162    0.0172   0.0033  -0.00000 -0.00000    19.19 s    -37.85
  p    1.3561   0.8248    0.0344   0.0033  -0.00093 -0.00005    -0.09 ns     0.16
  d   22.6270   4.6092    2.6599   0.3718   0.12392 -0.00675    -4.21 cor  -37.69
  f    0.2649   0.0637    0.0032  -0.0001  -0.00034 -0.00001   -0.02
 sum  24.4469   6.1139    2.7147   0.3782   0.12265 -0.00680    14.87 v+c  -22.82
 E_band         3.43940797 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4918   9.0200             0.0505           -0.00157
 E_band         4.88199321 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.956057218977397     
 <SCF>:   QEL    21.893888061138512     
 <SCF>:   QEL    22.984077094363673     
 <SCF>:   QEL    24.059720339776909     
 <SCF>:   QEL    21.944738861553091     
 <SCF>:   QEL    23.034450397851788     
 <SCF>:   QEL    24.113887526055546     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95606  -0.04394   0.00000    1  -0.01056   0.00740
       2   721  22  21.89389  -0.10611  -0.00000    1  -0.01056   0.00740
       3   721  23  22.98408  -0.01592   0.00000    1  -0.01056   0.00740
       4   721  24  24.05972   0.05972   0.00000    1  -0.01056   0.00740
       5   721  22  21.94474  -0.05526  -0.00000    2   0.01056  -0.00740
       6   721  23  23.03445   0.03445   0.00000    2   0.01056  -0.00740
       7   721  24  24.11389   0.11389  -0.00000    2   0.01056  -0.00740

     total energy       -3094.24294866

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751077
 *******************************************************************************

     rms-error for type  1:  V =  1.0206D-03     B =  1.0707D-03
     rms-error for type  2:  V =  1.0002D-03     B =  2.0353D-04
     rms-error for type  3:  V =  2.6147D-03     B =  4.6813D-04
     rms-error for type  4:  V =  1.2700D-03     B =  7.3302D-03
     rms-error for type  5:  V =  3.6835D-04     B =  1.6452D-03
     rms-error for type  6:  V =  1.1395D-03     B =  2.3988D-03
     rms-error for type  7:  V =  1.6991D-03     B =  8.4956D-04
     iter.  28     average:  V =  2.6147D-03     B =  7.3302D-03

     execution time for last iteration        14.671 sec


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


 *******************************************************************************
  28 ERR 0.261E-02 0.733E-02 EF  0.70177  0.00001 D  25.492 M   0.0505  -0.0016
     ETOT      -3094.24294866    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386388     2     2    core     -
          Al     1  13   2  s  1/2      -6.751255     2     4    core     -
          Al     1  13   2  p  1/2      -3.994266
          Al     1  13   2  p  3/2      -3.961948     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612211     2     2    core     -
          Ti     2  22   2  s  1/2     -38.122793     2     4    core     -
          Ti     2  22   2  p  1/2     -31.678638
          Ti     2  22   2  p  3/2     -31.255639     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361536     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677978
          Ti     2  22   3  p  3/2      -1.629911     6    18    core     -

          V      3  23   1  s  1/2    -392.024346     2     2    core     -
          V      3  23   2  s  1/2     -42.979964     2     4    core     -
          V      3  23   2  p  1/2     -36.104284
          V      3  23   2  p  3/2     -35.583994     6    10    core     -
          V      3  23   3  s  1/2      -3.927873     2    12    core     -
          V      3  23   3  p  1/2      -2.071919
          V      3  23   3  p  3/2      -2.010514     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201088     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047157     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735286
          Cr     4  24   2  p  3/2     -40.101701     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487647     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457454
          Cr     4  24   3  p  3/2      -2.380762     6    18    core     -

          Ti     5  22   1  s  1/2    -355.651448     2     2    core     -
          Ti     5  22   2  s  1/2     -38.164893     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720423
          Ti     5  22   2  p  3/2     -31.297439     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395170     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709330
          Ti     5  22   3  p  3/2      -1.661037     6    18    core     -

          V      6  23   1  s  1/2    -392.059002     2     2    core     -
          V      6  23   2  s  1/2     -43.015326     2     4    core     -
          V      6  23   2  p  1/2     -36.139551
          V      6  23   2  p  3/2     -35.619265     6    10    core     -
          V      6  23   3  s  1/2      -3.957677     2    12    core     -
          V      6  23   3  p  1/2      -2.100193
          V      6  23   3  p  3/2      -2.038610     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221118     2     2    core     -
          Cr     7  24   2  s  1/2     -48.065617     2     4    core     -
          Cr     7  24   2  p  1/2     -40.753876
          Cr     7  24   2  p  3/2     -40.120279     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504424     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473460
          Cr     7  24   3  p  3/2      -2.396671     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38641690      -345270.832    -0.997
   1   1s1/2  1/2  -1   2    -109.38635890       345270.938     0.997
                                                      0.106    -0.000

   1   2s1/2 -1/2  -1  12      -6.75128892       -23335.227    -1.000
   1   2s1/2  1/2  -1   3      -6.75122121        23335.214     1.000
                                                     -0.013    -0.000

   1   2p3/2 -3/2  -2  18      -3.96198922        -3543.418    -1.000
   1   2p3/2 -1/2  -2   4      -3.96196159        -1183.680    -0.331
   1   2p1/2 -1/2   1   5      -3.99425184        -6001.888     0.331
   1   2p3/2  1/2  -2   3      -3.96193400         1178.619     0.335
   1   2p1/2  1/2   1   3      -3.99427942         6006.940    -0.335
   1   2p3/2  3/2  -2   3      -3.96190645         3543.427     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61222626     -1761355.434    -0.992
   2   1s1/2  1/2  -1   2    -355.61219605      1761355.563     0.992
                                                      0.129    -0.000

   2   2s1/2 -1/2  -1   8     -38.12313189      -154127.622    -0.999
   2   2s1/2  1/2  -1   3     -38.12245499       154131.176     0.999
                                                      3.553    -0.000

   2   2p3/2 -3/2  -2  10     -31.25591171       -25846.089    -0.998
   2   2p3/2 -1/2  -2   3     -31.25572953        -8624.798    -0.332
   2   2p1/2 -1/2   1   5     -31.67854900       -45058.942     0.331
   2   2p3/2  1/2  -2   3     -31.25554752         8606.164     0.334
   2   2p1/2  1/2   1   3     -31.67872769        45076.969    -0.333
   2   2p3/2  3/2  -2   3     -31.25536565        25846.691     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36253705       -21215.525    -1.000
   2   3s1/2  1/2  -1   3      -3.36053503        21215.183     1.000
                                                     -0.342     0.000

   2   3p3/2 -3/2  -2  14      -1.63090705        -2964.997    -1.000
   2   3p3/2 -1/2  -2   4      -1.63022459        -1024.906    -0.296
   2   3p1/2 -1/2   1   5      -1.67766400        -5148.105     0.296
   2   3p3/2  1/2  -2   4      -1.62956123          955.883     0.369
   2   3p1/2  1/2   1   4      -1.67832798         5217.189    -0.369
   2   3p3/2  3/2  -2   3      -1.62891546         2964.916     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      3.314
                                      (S)             3.340
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001815

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02436317     -2023732.779    -0.991
   3   1s1/2  1/2  -1   2    -392.02432797      2023733.083     0.991
                                                      0.305    -0.000

   3   2s1/2 -1/2  -1   7     -42.98084577      -180152.365    -0.998
   3   2s1/2  1/2  -1   3     -42.97908197       180161.930     0.998
                                                      9.566    -0.000

   3   2p3/2 -3/2  -2   9     -35.58469348       -30275.135    -0.998
   3   2p3/2 -1/2  -2   3     -35.58422654       -10114.802    -0.330
   3   2p1/2 -1/2   1   5     -36.10405613       -52991.211     0.329
   3   2p3/2  1/2  -2   3     -35.58376042        10069.339     0.335
   3   2p1/2  1/2   1   3     -36.10451280        53035.036    -0.334
   3   2p3/2  3/2  -2   3     -35.58329511        30276.752     0.998
                                                     -0.021    -0.000

   3   3s1/2 -1/2  -1  10      -3.93017383       -25384.510    -1.000
   3   3s1/2  1/2  -1   3      -3.92557121        25381.700     1.000
                                                     -2.810     0.000

   3   3p3/2 -3/2  -2  14      -2.01277239        -3598.374    -1.000
   3   3p3/2 -1/2  -2   4      -2.01119109        -1281.846    -0.265
   3   3p1/2 -1/2   1   5      -2.07123957        -6237.310     0.265
   3   3p3/2  1/2  -2   4      -2.00968918         1132.767     0.396
   3   3p1/2  1/2   1   4      -2.07274557         6387.013    -0.396
   3   3p3/2  3/2  -2   3      -2.00825579         3597.731     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      7.021
                                      (S)             7.060
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001514

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20110633     -2312158.450    -0.990
   4   1s1/2  1/2  -1   2    -430.20106994      2312158.278     0.990
                                                     -0.171     0.000

   4   2s1/2 -1/2  -1   7     -48.04630557      -209112.382    -0.998
   4   2s1/2  1/2  -1   3     -48.04800800       209102.551     0.998
                                                     -9.830     0.000

   4   2p3/2 -3/2  -2   9     -40.10104321       -35186.991    -0.998
   4   2p3/2 -1/2  -2   3     -40.10148127       -11708.364    -0.334
   4   2p1/2 -1/2   1   5     -40.73550124       -61901.964     0.333
   4   2p3/2  1/2  -2   3     -40.10191991        11749.202     0.331
   4   2p1/2  1/2   1   3     -40.73507285        61862.812    -0.330
   4   2p3/2  3/2  -2   3     -40.10235915        35185.332     0.998
                                                      0.025     0.000

   4   3s1/2 -1/2  -1  11      -4.48568568       -29934.318    -1.000
   4   3s1/2  1/2  -1   3      -4.48960898        29939.449     1.000
                                                      5.131    -0.000

   4   3p3/2 -3/2  -2  13      -2.37887312        -4283.129    -1.000
   4   3p3/2 -1/2  -2   4      -2.38009128        -1372.740    -0.376
   4   3p1/2 -1/2   1   5      -2.45812793        -7616.885     0.376
   4   3p3/2  1/2  -2   4      -2.38134894         1491.614     0.288
   4   3p1/2  1/2   1   4      -2.45686287         7496.835    -0.288
   4   3p3/2  3/2  -2   3      -2.38265020         4284.301     1.000
                                                     -0.003    -0.000

  ---------------------------------------------------------
                                                     -4.848
                                      (S)            -4.870
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000346

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65145823     -1761353.066    -0.992
   5   1s1/2  1/2  -1   2    -355.65143785      1761353.167     0.992
                                                      0.101    -0.000

   5   2s1/2 -1/2  -1   8     -38.16510974      -154126.675    -0.999
   5   2s1/2  1/2  -1   3     -38.16467678       154128.950     0.999
                                                      2.275    -0.000

   5   2p3/2 -3/2  -2  10     -31.29761351       -25845.429    -0.998
   5   2p3/2 -1/2  -2   3     -31.29749678        -8621.187    -0.332
   5   2p1/2 -1/2   1   5     -31.72036549       -45060.814     0.331
   5   2p3/2  1/2  -2   3     -31.29738010         8609.242     0.334
   5   2p1/2  1/2   1   3     -31.72048004        45072.371    -0.333
   5   2p3/2  3/2  -2   3     -31.29726349        25845.813     0.998
                                                     -0.004    -0.000

   5   3s1/2 -1/2  -1  11      -3.39581210       -21263.155    -1.000
   5   3s1/2  1/2  -1   3      -3.39452847        21262.954     1.000
                                                     -0.202     0.000

   5   3p3/2 -3/2  -2  15      -1.66167751        -2976.077    -1.000
   5   3p3/2 -1/2  -2   4      -1.66124293        -1015.036    -0.309
   5   3p1/2 -1/2   1   5      -1.70912409        -5180.606     0.309
   5   3p3/2  1/2  -2   4      -1.66081610          970.712     0.356
   5   3p1/2  1/2   1   4      -1.70955123         5224.956    -0.356
   5   3p3/2  3/2  -2   3      -1.66039663         2976.040     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      2.159
                                      (S)             2.174
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00001020

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05901262     -2023733.359    -0.991
   6   1s1/2  1/2  -1   2    -392.05899192      2023733.552     0.991
                                                      0.193    -0.000

   6   2s1/2 -1/2  -1   7     -43.01585550      -180154.563    -0.998
   6   2s1/2  1/2  -1   3     -43.01479639       180160.321     0.998
                                                      5.758    -0.000

   6   2p3/2 -3/2  -2   9     -35.61968444       -30275.321    -0.998
   6   2p3/2 -1/2  -2   3     -35.61940425       -10105.617    -0.331
   6   2p1/2 -1/2   1   5     -36.13941396       -52999.765     0.330
   6   2p3/2  1/2  -2   3     -35.61912436        10078.318     0.334
   6   2p1/2  1/2   1   3     -36.13968817        53026.079    -0.333
   6   2p3/2  3/2  -2   3     -35.61884476        30276.293     0.998
                                                     -0.013    -0.000

   6   3s1/2 -1/2  -1  10      -3.95905463       -25419.447    -1.000
   6   3s1/2  1/2  -1   3      -3.95630001        25417.682     1.000
                                                     -1.765     0.000

   6   3p3/2 -3/2  -2  14      -2.03996221        -3606.918    -1.000
   6   3p3/2 -1/2  -2   4      -2.03903422        -1249.615    -0.293
   6   3p1/2 -1/2   1   5      -2.09976843        -6287.287     0.293
   6   3p3/2  1/2  -2   4      -2.03813382         1160.557     0.371
   6   3p1/2  1/2   1   4      -2.10067131         6376.729    -0.371
   6   3p3/2  3/2  -2   3      -2.03725869         3606.525     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      4.165
                                      (S)             4.186
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000742

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22109741     -2312163.557    -0.990
   7   1s1/2  1/2  -1   2    -430.22113861      2312161.709     0.990
                                                     -1.848     0.000

   7   2s1/2 -1/2  -1   7     -48.05990493      -209141.338    -0.998
   7   2s1/2  1/2  -1   3     -48.07132961       209077.631     0.998
                                                    -63.707     0.000

   7   2p3/2 -3/2  -2   9     -40.11580754       -35192.076    -0.998
   7   2p3/2 -1/2  -2   4     -40.11876167       -11592.957    -0.345
   7   2p1/2 -1/2   1   5     -40.75536105       -62013.875     0.344
   7   2p3/2  1/2  -2   3     -40.12174281        11870.601     0.320
   7   2p1/2  1/2   1   3     -40.75244606        61747.153    -0.319
   7   2p3/2  3/2  -2   3     -40.12475173        35181.317     0.998
                                                      0.163     0.000

   7   3s1/2 -1/2  -1  11      -4.49104592       -29938.525    -1.000
   7   3s1/2  1/2  -1   3      -4.51780220        29966.521     1.000
                                                     27.997    -0.000

   7   3p3/2 -3/2  -2  14      -2.38367635        -4284.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.39061141        -1195.365    -0.580
   7   3p1/2 -1/2   1   5      -2.47954161        -7805.539     0.580
   7   3p3/2  1/2  -2   4      -2.39885804         2043.422    -0.006
   7   3p1/2  1/2   1   4      -2.47125470         6951.150     0.006
   7   3p3/2  3/2  -2   3      -2.40966754         4291.186     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -37.395
                                      (S)           -37.558
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002265


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360086380
                  INT       -0.0360086380     RAT   1.0000000000
 IT   1  spin     DNS       -0.0003051232
                  INT       -0.0003051232     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000193322
                  INT        0.0000193322     RAT   1.0000000000
 IT   2  charge   DNS       -0.0041616135
                  INT       -0.0041616135     RAT   1.0000000000
 IT   2  spin     DNS       -0.0056328750
                  INT       -0.0056328750     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000658835
                  INT       -0.0000658835     RAT   1.0000000000
 IT   3  charge   DNS        0.0114117689
                  INT        0.0114117689     RAT   1.0000000000
 IT   3  spin     DNS       -0.0073832160
                  INT       -0.0073832160     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001170994
                  INT        0.0001170994     RAT   1.0000000000
 IT   4  charge   DNS        0.0122414529
                  INT        0.0122414529     RAT   1.0000000000
 IT   4  spin     DNS       -0.0066730977
                  INT       -0.0066730977     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000908520
                  INT        0.0000908520     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630815805
                  INT       -0.0630815805     RAT   1.0000000000
 IT   5  spin     DNS       -0.0022256839
                  INT       -0.0022256839     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000702348
                  INT       -0.0000702348     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675979946
                  INT       -0.0675979946     RAT   1.0000000000
 IT   6  spin     DNS       -0.0017745292
                  INT       -0.0017745292     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002301227
                  INT       -0.0002301227     RAT   1.0000000000
 IT   7  charge   DNS       -0.0587129732
                  INT       -0.0587129732     RAT   1.0000000000
 IT   7  spin     DNS        0.0090342847
                  INT        0.0090342847     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014521168
                  INT       -0.0014521168     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0198653179
 <SCF>:     TOTDOSEF    25.4792008047  TOTDOSEFX   25.4792008047

 <CHRDNS>:  TOTNOS       9.0198653179  DQ          -0.0001346821
 <CHRDNS>:  TOTDOS      25.4792008047  TOTDOSX     25.4792008047


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00013468 els.
 E_F CORRECTION      0.00000529
 NEW FERMI ENERGY    0.70177520


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0834   1.0528    0.0055  -0.0009  -0.00000  0.00000    -2.45 s      0.09
  p    1.2524   1.5300    0.0669  -0.0033   0.00097 -0.00002     0.01 ns     0.00
  d    1.3181   0.3134    0.0961   0.0013  -0.00228 -0.00002    -0.01 cor    0.09
  f    0.3633   0.0597    0.0204   0.0008  -0.00051  0.00002   -0.01
 sum   3.0172   2.9560    0.1890  -0.0021  -0.00181 -0.00002    -2.47 v+c   -2.37
 E_band         1.28346911 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1066   0.5624    0.0053  -0.0013  -0.00000  0.00000    -6.93 s      3.34
  p    1.9691   0.6503    0.0072  -0.0029   0.00003 -0.00008    -0.07 ns    -0.03
  d   16.4005   2.6145   -1.2251  -0.0359   0.09629 -0.00027     0.05 cor    3.31
  f    0.3550   0.0667    0.0193   0.0006  -0.00027  0.00003   -0.01
 sum  18.8312   3.8938   -1.1933  -0.0394   0.09606 -0.00032    -6.96 v+c   -3.65
 E_band         2.24061686 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1030   0.6067    0.0054  -0.0018  -0.00000  0.00000    -9.27 s      7.06
  p    1.8180   0.7176    0.0244  -0.0037   0.00020 -0.00006    -0.03 ns    -0.04
  d   13.9225   3.5963   -0.1321  -0.0757   0.03313  0.00102     0.55 cor    7.02
  f    0.3448   0.0635    0.0189   0.0006  -0.00027  0.00003   -0.01
 sum  16.1883   4.9841   -0.0834  -0.0805   0.03306  0.00099    -8.77 v+c   -1.75
 E_band         2.88487020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6418    0.0053  -0.0005  -0.00000  0.00000    -2.02 s     -4.87
  p    1.7623   0.7617    0.0283  -0.0018   0.00032 -0.00007    -0.06 ns     0.02
  d   11.7569   4.5956    0.1016   0.0001   0.03190  0.00001     0.02 cor   -4.85
  f    0.3336   0.0606    0.0188   0.0007  -0.00024  0.00003   -0.01
 sum  13.9552   6.0597    0.1540  -0.0015   0.03198 -0.00003    -2.08 v+c   -6.93
 E_band         3.50668749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1860   0.5482    0.0160  -0.0008  -0.00000  0.00000    -3.51 s      2.17
  p    1.4041   0.7388    0.0348  -0.0026  -0.00104 -0.00000     0.02 ns    -0.02
  d    9.9950   2.5881    0.4703  -0.0160  -0.02038 -0.00018     0.01 cor    2.16
  f    0.2876   0.0697    0.0038  -0.0003  -0.00031 -0.00001    0.00
 sum  11.8728   3.9448    0.5250  -0.0197  -0.02173 -0.00019    -3.48 v+c   -1.32
 E_band         2.14757693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1915   0.5884    0.0167  -0.0010  -0.00000  0.00000    -4.52 s      4.19
  p    1.3558   0.7949    0.0400  -0.0029  -0.00103 -0.00000     0.03 ns    -0.02
  d   15.6725   3.5845    0.8524  -0.0303  -0.02722 -0.00017     0.05 cor    4.17
  f    0.2759   0.0666    0.0034  -0.0003  -0.00030 -0.00001    0.00
 sum  17.4958   5.0344    0.9125  -0.0345  -0.02855 -0.00018    -4.45 v+c   -0.28
 E_band         2.78734993 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1989   0.6162    0.0174   0.0033  -0.00000 -0.00000    19.26 s    -37.56
  p    1.3552   0.8248    0.0382   0.0033  -0.00097 -0.00005    -0.09 ns     0.16
  d   22.6156   4.6092    2.6456   0.3711   0.12423 -0.00670    -4.19 cor  -37.39
  f    0.2647   0.0637    0.0037  -0.0002  -0.00029 -0.00001   -0.02
 sum  24.4344   6.1139    2.7050   0.3775   0.12297 -0.00676    14.96 v+c  -22.44
 E_band         3.43943888 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4792   9.0200             0.0489           -0.00153
 E_band         4.88203051 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.956040693398148     
 <SCF>:   QEL    21.893840237848032     
 <SCF>:   QEL    22.984059761260117     
 <SCF>:   QEL    24.059711903476131     
 <SCF>:   QEL    21.944768892116581     
 <SCF>:   QEL    23.034447753705624     
 <SCF>:   QEL    24.113895034400649     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95604  -0.04396  -0.00000    1  -0.01057   0.00741
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01057   0.00741
       3   721  23  22.98406  -0.01594  -0.00000    1  -0.01057   0.00741
       4   721  24  24.05971   0.05971   0.00000    1  -0.01057   0.00741
       5   721  22  21.94477  -0.05523  -0.00000    2   0.01057  -0.00741
       6   721  23  23.03445   0.03445   0.00000    2   0.01057  -0.00741
       7   721  24  24.11390   0.11390   0.00000    2   0.01057  -0.00741

     total energy       -3094.24295436

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751079
 *******************************************************************************

     rms-error for type  1:  V =  9.8451D-04     B =  1.0350D-03
     rms-error for type  2:  V =  6.1034D-04     B =  1.9002D-04
     rms-error for type  3:  V =  2.4541D-03     B =  4.0958D-04
     rms-error for type  4:  V =  1.1244D-03     B =  6.5642D-03
     rms-error for type  5:  V =  2.9835D-04     B =  1.6471D-03
     rms-error for type  6:  V =  9.0054D-04     B =  2.5495D-03
     rms-error for type  7:  V =  1.7131D-03     B =  4.9702D-04
     iter.  29     average:  V =  2.4541D-03     B =  6.5642D-03

     execution time for last iteration        14.667 sec


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


 *******************************************************************************
  29 ERR 0.245E-02 0.656E-02 EF  0.70178  0.00001 D  25.479 M   0.0489  -0.0015
     ETOT      -3094.24295436    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386523     2     2    core     -
          Al     1  13   2  s  1/2      -6.751053     2     4    core     -
          Al     1  13   2  p  1/2      -3.994082
          Al     1  13   2  p  3/2      -3.961764     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613427     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123312     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679242
          Ti     2  22   2  p  3/2     -31.256237     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361514     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677950
          Ti     2  22   3  p  3/2      -1.629882     6    18    core     -

          V      3  23   1  s  1/2    -392.025881     2     2    core     -
          V      3  23   2  s  1/2     -42.980743     2     4    core     -
          V      3  23   2  p  1/2     -36.105161
          V      3  23   2  p  3/2     -35.584864     6    10    core     -
          V      3  23   3  s  1/2      -3.927907     2    12    core     -
          V      3  23   3  p  1/2      -2.071940
          V      3  23   3  p  3/2      -2.010532     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203248     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048224     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736501
          Cr     4  24   2  p  3/2     -40.102904     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487688     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457489
          Cr     4  24   3  p  3/2      -2.380792     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652254     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165204     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720792
          Ti     5  22   2  p  3/2     -31.297804     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395186     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709346
          Ti     5  22   3  p  3/2      -1.661053     6    18    core     -

          V      6  23   1  s  1/2    -392.059970     2     2    core     -
          V      6  23   2  s  1/2     -43.015762     2     4    core     -
          V      6  23   2  p  1/2     -36.140053
          V      6  23   2  p  3/2     -35.619762     6    10    core     -
          V      6  23   3  s  1/2      -3.957704     2    12    core     -
          V      6  23   3  p  1/2      -2.100218
          V      6  23   3  p  3/2      -2.038634     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222839     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066394     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754777
          Cr     7  24   2  p  3/2     -40.121171     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504438     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473478
          Cr     7  24   3  p  3/2      -2.396686     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38654334      -345271.191    -0.997
   1   1s1/2  1/2  -1   2    -109.38650289       345271.259     0.997
                                                      0.068    -0.000

   1   2s1/2 -1/2  -1  12      -6.75107610       -23335.357    -1.000
   1   2s1/2  1/2  -1   3      -6.75103045        23335.341     1.000
                                                     -0.016    -0.000

   1   2p3/2 -3/2  -2  18      -3.96179185        -3543.463    -1.000
   1   2p3/2 -1/2  -2   4      -3.96177325        -1182.863    -0.332
   1   2p1/2 -1/2   1   5      -3.99407293        -6002.790     0.331
   1   2p3/2  1/2  -2   3      -3.96175467         1179.455     0.335
   1   2p1/2  1/2   1   3      -3.99409151         6006.194    -0.335
   1   2p3/2  3/2  -2   3      -3.96173611         3543.467     1.000
                                                      0.000     0.000

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


          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    -355.61343956     -1761356.325    -0.992
   2   1s1/2  1/2  -1   2    -355.61341496      1761356.458     0.992
                                                      0.133    -0.000

   2   2s1/2 -1/2  -1   8     -38.12367155      -154128.905    -0.999
   2   2s1/2  1/2  -1   3     -38.12295272       154132.720     0.999
                                                      3.815    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652551       -25846.385    -0.998
   2   2p3/2 -1/2  -2   3     -31.25633285        -8625.442    -0.332
   2   2p1/2 -1/2   1   5     -31.67914781       -45058.976     0.331
   2   2p3/2  1/2  -2   3     -31.25614037         8605.736     0.334
   2   2p1/2  1/2   1   3     -31.67933671        45078.029    -0.333
   2   2p3/2  3/2  -2   3     -31.25594805        25847.031     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36257969       -21216.069    -1.000
   2   3s1/2  1/2  -1   3      -3.36044737        21215.701     1.000
                                                     -0.368     0.000

   2   3p3/2 -3/2  -2  14      -1.63094186        -2965.101    -1.000
   2   3p3/2 -1/2  -2   4      -1.63021423        -1027.436    -0.293
   2   3p1/2 -1/2   1   5      -1.67761756        -5145.775     0.293
   2   3p3/2  1/2  -2   4      -1.62950829          953.968     0.372
   2   3p1/2  1/2   1   4      -1.67832420         5219.314    -0.371
   2   3p3/2  3/2  -2   3      -1.62882222         2965.008     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.553
                                      (S)             3.581
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001900

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02589495     -2023733.758    -0.991
   3   1s1/2  1/2  -1   2    -392.02586656      2023734.072     0.991
                                                      0.315    -0.000

   3   2s1/2 -1/2  -1   7     -42.98169569      -180153.674    -0.998
   3   2s1/2  1/2  -1   3     -42.97979058       180164.064     0.998
                                                     10.391    -0.000

   3   2p3/2 -3/2  -2   9     -35.58561780       -30275.441    -0.998
   3   2p3/2 -1/2  -2   3     -35.58511452       -10116.706    -0.330
   3   2p1/2 -1/2   1   5     -36.10491574       -52990.153     0.329
   3   2p3/2  1/2  -2   3     -35.58461219        10067.714     0.335
   3   2p1/2  1/2   1   3     -36.10540779        53037.367    -0.334
   3   2p3/2  3/2  -2   3     -35.58411080        30277.197     0.998
                                                     -0.023    -0.000

   3   3s1/2 -1/2  -1  10      -3.93039257       -25385.706    -1.000
   3   3s1/2  1/2  -1   3      -3.92542117        25382.603     1.000
                                                     -3.103     0.000

   3   3p3/2 -3/2  -2  14      -2.01296898        -3598.615    -1.000
   3   3p3/2 -1/2  -2   4      -2.01125572        -1289.157    -0.260
   3   3p1/2 -1/2   1   5      -2.07121357        -6230.390     0.260
   3   3p3/2  1/2  -2   4      -2.00963542         1128.203     0.401
   3   3p1/2  1/2   1   4      -2.07283842         6392.040    -0.401
   3   3p3/2  3/2  -2   3      -2.00809442         3597.899     1.000
                                                     -0.019     0.000

  ---------------------------------------------------------
                                                      7.560
                                      (S)             7.602
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001600

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20326535     -2312159.748    -0.990
   4   1s1/2  1/2  -1   2    -430.20323055      2312159.899     0.990
                                                      0.151    -0.000

   4   2s1/2 -1/2  -1   7     -48.04844410      -209108.997    -0.998
   4   2s1/2  1/2  -1   3     -48.04800448       209111.203     0.998
                                                      2.205    -0.000

   4   2p3/2 -3/2  -2   9     -40.10308275       -35186.545    -0.998
   4   2p3/2 -1/2  -2   3     -40.10296364       -11734.462    -0.332
   4   2p1/2 -1/2   1   5     -40.73644243       -61878.079     0.331
   4   2p3/2  1/2  -2   3     -40.10284458        11723.368     0.333
   4   2p1/2  1/2   1   3     -40.73655925        61888.795    -0.332
   4   2p3/2  3/2  -2   3     -40.10272556        35186.917     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.48823703       -29938.239    -1.000
   4   3s1/2  1/2  -1   3      -4.48713872        29937.964     1.000
                                                     -0.275     0.000

   4   3p3/2 -3/2  -2  13      -2.38134016        -4283.971    -1.000
   4   3p3/2 -1/2  -2   4      -2.38097140        -1445.553    -0.320
   4   3p1/2 -1/2   1   5      -2.45730945        -7543.947     0.320
   4   3p3/2  1/2  -2   3      -2.38060618         1411.131     0.346
   4   3p1/2  1/2   1   3      -2.45767507         7578.415    -0.346
   4   3p3/2  3/2  -2   3      -2.38024438         4283.921     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.072
                                      (S)             2.081
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000229

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65226181     -1761353.737    -0.992
   5   1s1/2  1/2  -1   2    -355.65224565      1761353.827     0.992
                                                      0.089    -0.000

   5   2s1/2 -1/2  -1   8     -38.16535174      -154127.985    -0.999
   5   2s1/2  1/2  -1   3     -38.16505549       154129.538     0.999
                                                      1.553    -0.000

   5   2p3/2 -3/2  -2  10     -31.29792396       -25845.708    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784370        -8619.390    -0.332
   5   2p1/2 -1/2   1   5     -31.72075244       -45062.998     0.331
   5   2p3/2  1/2  -2   3     -31.29776348         8611.176     0.333
   5   2p1/2  1/2   1   3     -31.72083122        45070.948    -0.332
   5   2p3/2  3/2  -2   3     -31.29768328        25845.969     0.998
                                                     -0.003    -0.000

   5   3s1/2 -1/2  -1  11      -3.39562922       -21263.248    -1.000
   5   3s1/2  1/2  -1   3      -3.39474190        21263.147     1.000
                                                     -0.101     0.000

   5   3p3/2 -3/2  -2  15      -1.66149716        -2976.091    -1.000
   5   3p3/2 -1/2  -2   4      -1.66119714        -1007.820    -0.317
   5   3p1/2 -1/2   1   5      -1.70920158        -5187.893     0.317
   5   3p3/2  1/2  -2   3      -1.66090083          977.061     0.349
   5   3p1/2  1/2   1   3      -1.70949802         5218.653    -0.349
   5   3p3/2  3/2  -2   3      -1.66060808         2976.082     1.000
                                                     -0.008     0.000

  ---------------------------------------------------------
                                                      1.531
                                      (S)             1.541
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000774

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05997594     -2023734.110    -0.991
   6   1s1/2  1/2  -1   2    -392.05996326      2023734.256     0.991
                                                      0.146    -0.000

   6   2s1/2 -1/2  -1   7     -43.01614679      -180156.469    -0.998
   6   2s1/2  1/2  -1   3     -43.01537682       180160.685     0.998
                                                      4.216    -0.000

   6   2p3/2 -3/2  -2   9     -35.62006710       -30275.704    -0.998
   6   2p3/2 -1/2  -2   3     -35.61986370       -10101.948    -0.332
   6   2p1/2 -1/2   1   5     -36.13995386       -53003.826     0.331
   6   2p3/2  1/2  -2   3     -35.61966045        10082.126     0.334
   6   2p1/2  1/2   1   3     -36.14015294        53022.928    -0.333
   6   2p3/2  3/2  -2   3     -35.61945736        30276.415     0.998
                                                     -0.009    -0.000

   6   3s1/2 -1/2  -1  10      -3.95870842       -25419.607    -1.000
   6   3s1/2  1/2  -1   3      -3.95670054        25418.293     1.000
                                                     -1.315     0.000

   6   3p3/2 -3/2  -2  14      -2.03961951        -3606.941    -1.000
   6   3p3/2 -1/2  -2   4      -2.03894827        -1236.233    -0.304
   6   3p1/2 -1/2   1   5      -2.09990308        -6300.879     0.304
   6   3p3/2  1/2  -2   4      -2.03829153         1171.326     0.361
   6   3p1/2  1/2   1   4      -2.10056163         6366.068    -0.361
   6   3p3/2  3/2  -2   3      -2.03764839         3606.654     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      3.032
                                      (S)             3.047
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000559

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22281518     -2312164.827    -0.990
   7   1s1/2  1/2  -1   2    -430.22286350      2312163.023     0.990
                                                     -1.804     0.000

   7   2s1/2 -1/2  -1   7     -48.06085713      -209142.528    -0.998
   7   2s1/2  1/2  -1   3     -48.07193084       209080.832     0.998
                                                    -61.696     0.000

   7   2p3/2 -3/2  -2   9     -40.11683538       -35192.387    -0.998
   7   2p3/2 -1/2  -2   4     -40.11970053       -11597.165    -0.345
   7   2p1/2 -1/2   1   5     -40.75621673       -62010.839     0.344
   7   2p3/2  1/2  -2   3     -40.12259108        11866.370     0.321
   7   2p1/2  1/2   1   3     -40.75339022        61752.211    -0.320
   7   2p3/2  3/2  -2   3     -40.12550773        35181.967     0.998
                                                      0.158     0.000

   7   3s1/2 -1/2  -1  11      -4.49146945       -29939.598    -1.000
   7   3s1/2  1/2  -1   3      -4.51740732        29966.687     1.000
                                                     27.089    -0.000

   7   3p3/2 -3/2  -2  14      -2.38408842        -4285.068    -1.000
   7   3p3/2 -1/2  -2   4      -2.39085617        -1198.305    -0.575
   7   3p1/2 -1/2   1   5      -2.47932887        -7802.735     0.574
   7   3p3/2  1/2  -2   4      -2.39887393         2019.032     0.005
   7   3p1/2  1/2   1   4      -2.47127212         6975.882    -0.005
   7   3p3/2  3/2  -2   3      -2.40928598         4291.195     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -36.253
                                      (S)           -36.411
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002206


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360214532
                  INT       -0.0360214532     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001810594
                  INT       -0.0001810594     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000189580
                  INT        0.0000189580     RAT   1.0000000000
 IT   2  charge   DNS       -0.0039759050
                  INT       -0.0039759050     RAT   1.0000000000
 IT   2  spin     DNS       -0.0059704469
                  INT       -0.0059704469     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000215710
                  INT       -0.0000215710     RAT   1.0000000000
 IT   3  charge   DNS        0.0115001240
                  INT        0.0115001240     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075036354
                  INT       -0.0075036354     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001277699
                  INT        0.0001277699     RAT   1.0000000000
 IT   4  charge   DNS        0.0121561699
                  INT        0.0121561699     RAT   1.0000000000
 IT   4  spin     DNS       -0.0061284968
                  INT       -0.0061284968     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000469165
                  INT        0.0000469165     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631363719
                  INT       -0.0631363719     RAT   1.0000000000
 IT   5  spin     DNS       -0.0017200156
                  INT       -0.0017200156     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000630083
                  INT       -0.0000630083     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676860338
                  INT       -0.0676860338     RAT   1.0000000000
 IT   6  spin     DNS       -0.0007409480
                  INT       -0.0007409480     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002484101
                  INT       -0.0002484101     RAT   1.0000000000
 IT   7  charge   DNS       -0.0588583376
                  INT       -0.0588583376     RAT   1.0000000000
 IT   7  spin     DNS        0.0102504318
                  INT        0.0102504318     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014306058
                  INT       -0.0014306058     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0195160704
 <SCF>:     TOTDOSEF    25.4378298263  TOTDOSEFX   25.4378298263

 <CHRDNS>:  TOTNOS       9.0195160704  DQ          -0.0004839296
 <CHRDNS>:  TOTDOS      25.4378298263  TOTDOSX     25.4378298263


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00048393 els.
 E_F CORRECTION      0.00001902
 NEW FERMI ENERGY    0.70179423


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0057  -0.0008  -0.00000  0.00000    -2.21 s      0.05
  p    1.2506   1.5300    0.0749  -0.0023   0.00096 -0.00003     0.00 ns     0.00
  d    1.3165   0.3134    0.0991   0.0015  -0.00207 -0.00002    -0.01 cor    0.05
  f    0.3630   0.0597    0.0215   0.0009  -0.00047  0.00002   -0.01
 sum   3.0133   2.9559    0.2012  -0.0007  -0.00159 -0.00002    -2.24 v+c   -2.18
 E_band         1.28346638 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0059  -0.0012  -0.00000  0.00000    -6.32 s      3.58
  p    1.9653   0.6503    0.0341  -0.0027  -0.00013 -0.00007    -0.07 ns    -0.03
  d   16.4025   2.6145   -1.2078  -0.0368   0.09219 -0.00014     0.08 cor    3.55
  f    0.3547   0.0667    0.0203   0.0008  -0.00024  0.00003   -0.01
 sum  18.8289   3.8938   -1.1476  -0.0399   0.09181 -0.00018    -6.33 v+c   -2.77
 E_band         2.24072532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6067    0.0059  -0.0017  -0.00000  0.00000    -8.88 s      7.60
  p    1.8148   0.7176    0.0481  -0.0034   0.00003 -0.00006    -0.04 ns    -0.04
  d   13.9036   3.5962   -0.0630  -0.0793   0.02434  0.00114     0.59 cor    7.56
  f    0.3445   0.0635    0.0199   0.0007  -0.00024  0.00003   -0.01
 sum  16.1657   4.9839    0.0109  -0.0836   0.02413  0.00111    -8.33 v+c   -0.77
 E_band         2.88491524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0059  -0.0011  -0.00000  0.00000    -5.44 s      2.08
  p    1.7589   0.7618    0.0519  -0.0024   0.00013 -0.00007    -0.04 ns    -0.01
  d   11.7135   4.5954    0.3410  -0.0480   0.01500  0.00044     0.37 cor    2.07
  f    0.3333   0.0606    0.0197   0.0008  -0.00022  0.00003   -0.01
 sum  13.9078   6.0596    0.4185  -0.0508   0.01491  0.00040    -5.12 v+c   -3.05
 E_band         3.50665506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5482    0.0170  -0.0005  -0.00000  0.00000    -2.31 s      1.54
  p    1.4020   0.7388    0.0526  -0.0024  -0.00119  0.00000     0.02 ns    -0.01
  d    9.9856   2.5881    0.5584  -0.0100  -0.02421 -0.00013     0.00 cor    1.53
  f    0.2871   0.0697    0.0062  -0.0005  -0.00009 -0.00001    0.01
 sum  11.8605   3.9449    0.6341  -0.0135  -0.02549 -0.00014    -2.28 v+c   -0.75
 E_band         2.14766639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884    0.0176  -0.0006  -0.00000  0.00000    -2.92 s      3.05
  p    1.3538   0.7949    0.0561  -0.0026  -0.00117  0.00000     0.03 ns    -0.02
  d   15.6662   3.5846    0.9511  -0.0159  -0.02989 -0.00034    -0.05 cor    3.03
  f    0.2755   0.0666    0.0057  -0.0005  -0.00009 -0.00001    0.01
 sum  17.4867   5.0345    1.0306  -0.0196  -0.03116 -0.00034    -2.94 v+c    0.10
 E_band         2.78746721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6163    0.0183   0.0034  -0.00000 -0.00000    19.60 s    -36.41
  p    1.3530   0.8249    0.0542   0.0033  -0.00112 -0.00004    -0.09 ns     0.16
  d   22.5617   4.6093    2.5919   0.3694   0.12509 -0.00653    -4.11 cor  -36.25
  f    0.2643   0.0637    0.0059  -0.0003  -0.00009 -0.00001   -0.01
 sum  24.3775   6.1141    2.6703   0.3758   0.12388 -0.00657    15.39 v+c  -20.87
 E_band         3.43966331 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4378   9.0200             0.0422           -0.00136
 E_band         4.88216009 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955910092750424     
 <SCF>:   QEL    21.893842594124362     
 <SCF>:   QEL    22.983902359121270     
 <SCF>:   QEL    24.059645218759709     
 <SCF>:   QEL    21.944854444331956     
 <SCF>:   QEL    23.034519004995776     
 <SCF>:   QEL    24.114129036219854     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95591  -0.04409  -0.00000    1  -0.01069   0.00749
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01069   0.00749
       3   721  23  22.98390  -0.01610  -0.00000    1  -0.01069   0.00749
       4   721  24  24.05965   0.05965  -0.00000    1  -0.01069   0.00749
       5   721  22  21.94485  -0.05515  -0.00000    2   0.01069  -0.00749
       6   721  23  23.03452   0.03452  -0.00000    2   0.01069  -0.00749
       7   721  24  24.11413   0.11413   0.00000    2   0.01069  -0.00749

     total energy       -3094.24297154

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751081
 *******************************************************************************

     rms-error for type  1:  V =  7.8275D-04     B =  8.4723D-04
     rms-error for type  2:  V =  1.3543D-03     B =  6.3335D-04
     rms-error for type  3:  V =  9.2957D-04     B =  4.5685D-04
     rms-error for type  4:  V =  3.2540D-04     B =  3.4387D-03
     rms-error for type  5:  V =  2.8490D-04     B =  1.5459D-03
     rms-error for type  6:  V =  2.9326D-04     B =  3.0761D-03
     rms-error for type  7:  V =  7.0995D-04     B =  1.1640D-03
     iter.  30     average:  V =  1.3543D-03     B =  3.4387D-03

     execution time for last iteration        14.678 sec


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


 *******************************************************************************
  30 ERR 0.135E-02 0.344E-02 EF  0.70179  0.00002 D  25.438 M   0.0422  -0.0014
     ETOT      -3094.24297154    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386600     2     2    core     -
          Al     1  13   2  s  1/2      -6.750901     2     4    core     -
          Al     1  13   2  p  1/2      -3.993943
          Al     1  13   2  p  3/2      -3.961625     6    10    core     -

          Ti     2  22   1  s  1/2    -355.614188     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123624     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679609
          Ti     2  22   2  p  3/2     -31.256600     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361489     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677924
          Ti     2  22   3  p  3/2      -1.629855     6    18    core     -

          V      3  23   1  s  1/2    -392.026850     2     2    core     -
          V      3  23   2  s  1/2     -42.981222     2     4    core     -
          V      3  23   2  p  1/2     -36.105703
          V      3  23   2  p  3/2     -35.585402     6    10    core     -
          V      3  23   3  s  1/2      -3.927914     2    12    core     -
          V      3  23   3  p  1/2      -2.071940
          V      3  23   3  p  3/2      -2.010529     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204701     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048944     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737319
          Cr     4  24   2  p  3/2     -40.103715     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487703     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457500
          Cr     4  24   3  p  3/2      -2.380800     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652762     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165387     2     4    core     -
          Ti     5  22   2  p  1/2     -31.721014
          Ti     5  22   2  p  3/2     -31.298023     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395182     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709344
          Ti     5  22   3  p  3/2      -1.661051     6    18    core     -

          V      6  23   1  s  1/2    -392.060585     2     2    core     -
          V      6  23   2  s  1/2     -43.016027     2     4    core     -
          V      6  23   2  p  1/2     -36.140362
          V      6  23   2  p  3/2     -35.620068     6    10    core     -
          V      6  23   3  s  1/2      -3.957706     2    12    core     -
          V      6  23   3  p  1/2      -2.100219
          V      6  23   3  p  3/2      -2.038634     6    18    core     -

          Cr     7  24   1  s  1/2    -430.224007     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066926     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755394
          Cr     7  24   2  p  3/2     -40.121782     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504439     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473480
          Cr     7  24   3  p  3/2      -2.396687     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38661437      -345271.423    -0.997
   1   1s1/2  1/2  -1   2    -109.38658582       345271.465     0.997
                                                      0.042    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091609       -23335.445    -1.000
   1   2s1/2  1/2  -1   3      -6.75088542        23335.427     1.000
                                                     -0.018     0.000

   1   2p3/2 -3/2  -2  18      -3.96164322        -3543.493    -1.000
   1   2p3/2 -1/2  -2   4      -3.96163076        -1182.308    -0.332
   1   2p1/2 -1/2   1   5      -3.99393686        -6003.402     0.332
   1   2p3/2  1/2  -2   3      -3.96161831         1180.024     0.334
   1   2p1/2  1/2   1   3      -3.99394932         6005.685    -0.334
   1   2p3/2  3/2  -2   3      -3.96160587         3543.494     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    -355.61419843     -1761356.896    -0.992
   2   1s1/2  1/2  -1   2    -355.61417772      1761357.032     0.992
                                                      0.135    -0.000

   2   2s1/2 -1/2  -1   8     -38.12399739      -154129.720    -0.999
   2   2s1/2  1/2  -1   3     -38.12325085       154133.709     0.999
                                                      3.990    -0.000

   2   2p3/2 -3/2  -2  10     -31.25689890       -25846.573    -0.998
   2   2p3/2 -1/2  -2   3     -31.25669933        -8625.864    -0.332
   2   2p1/2 -1/2   1   5     -31.67951121       -45058.989     0.331
   2   2p3/2  1/2  -2   3     -31.25649994         8605.452     0.334
   2   2p1/2  1/2   1   3     -31.67970684        45078.717    -0.333
   2   2p3/2  3/2  -2   3     -31.25630074        25847.249     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36259832       -21216.378    -1.000
   2   3s1/2  1/2  -1   3      -3.36037994        21215.992     1.000
                                                     -0.386     0.000

   2   3p3/2 -3/2  -2  14      -1.63095698        -2965.158    -1.000
   2   3p3/2 -1/2  -2   4      -1.63019947        -1029.111    -0.292
   2   3p1/2 -1/2   1   5      -1.67757900        -5144.209     0.291
   2   3p3/2  1/2  -2   4      -1.62946545          952.711     0.373
   2   3p1/2  1/2   1   4      -1.67831377         5220.688    -0.373
   2   3p3/2  3/2  -2   3      -1.62875288         2965.058     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      3.710
                                      (S)             3.739
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001953

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02686229     -2023734.391    -0.991
   3   1s1/2  1/2  -1   2    -392.02683854      2023734.712     0.991
                                                      0.321    -0.000

   3   2s1/2 -1/2  -1   7     -42.98222200      -180154.504    -0.998
   3   2s1/2  1/2  -1   3     -42.98022117       180165.454     0.998
                                                     10.950    -0.000

   3   2p3/2 -3/2  -2   9     -35.58619194       -30275.636    -0.998
   3   2p3/2 -1/2  -2   3     -35.58566404       -10117.993    -0.330
   3   2p1/2 -1/2   1   5     -36.10544584       -52989.417     0.329
   3   2p3/2  1/2  -2   3     -35.58513719        10066.610     0.335
   3   2p1/2  1/2   1   3     -36.10596185        53038.925    -0.334
   3   2p3/2  3/2  -2   3     -35.58461137        30277.487     0.998
                                                     -0.024    -0.000

   3   3s1/2 -1/2  -1  10      -3.93052445       -25386.442    -1.000
   3   3s1/2  1/2  -1   3      -3.92530344        25383.140     1.000
                                                     -3.302     0.000

   3   3p3/2 -3/2  -2  14      -2.01308787        -3598.762    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128474        -1294.159    -0.256
   3   3p1/2 -1/2   1   5      -2.07118212        -6225.620     0.256
   3   3p3/2  1/2  -2   4      -2.00958441         1125.162     0.404
   3   3p1/2  1/2   1   4      -2.07288731         6395.363    -0.404
   3   3p3/2  3/2  -2   3      -2.00797108         3597.997     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      7.925
                                      (S)             7.969
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001657

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20471759     -2312160.614    -0.990
   4   1s1/2  1/2  -1   2    -430.20468392      2312160.986     0.990
                                                      0.371    -0.000

   4   2s1/2 -1/2  -1   7     -48.04989611      -209106.658    -0.998
   4   2s1/2  1/2  -1   3     -48.04799224       209117.091     0.998
                                                     10.433    -0.000

   4   2p3/2 -3/2  -2   9     -40.10446558       -35186.233    -0.998
   4   2p3/2 -1/2  -2   3     -40.10396452       -11752.415    -0.331
   4   2p1/2 -1/2   1   5     -40.73707546       -61861.626     0.330
   4   2p3/2  1/2  -2   3     -40.10346423        11705.824     0.335
   4   2p1/2  1/2   1   3     -40.73756496        61906.429    -0.334
   4   2p3/2  3/2  -2   3     -40.10296471        35187.995     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48996816       -29940.949    -1.000
   4   3s1/2  1/2  -1   3      -4.48543814        29936.970     1.000
                                                     -3.979     0.000

   4   3p3/2 -3/2  -2  14      -2.38301326        -4284.551    -1.000
   4   3p3/2 -1/2  -2   4      -2.38148007        -1503.538    -0.280
   4   3p1/2 -1/2   1   5      -2.45681756        -7485.885     0.280
   4   3p3/2  1/2  -2   4      -2.38000708         1364.258     0.383
   4   3p1/2  1/2   1   4      -2.45829628         7626.048    -0.383
   4   3p3/2  3/2  -2   3      -2.37858771         4283.663     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      6.795
                                      (S)             6.825
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65276882     -1761354.173    -0.992
   5   1s1/2  1/2  -1   2    -355.65275546      1761354.255     0.992
                                                      0.081    -0.000

   5   2s1/2 -1/2  -1   8     -38.16548713      -154128.856    -0.999
   5   2s1/2  1/2  -1   3     -38.16528676       154129.902     0.999
                                                      1.046    -0.000

   5   2p3/2 -3/2  -2  10     -31.29810496       -25845.893    -0.998
   5   2p3/2 -1/2  -2   3     -31.29805027        -8618.128    -0.332
   5   2p1/2 -1/2   1   5     -31.72098688       -45064.509     0.332
   5   2p3/2  1/2  -2   3     -31.29799559         8612.529     0.333
   5   2p1/2  1/2   1   3     -31.72104060        45069.932    -0.332
   5   2p3/2  3/2  -2   3     -31.29794092        25846.068     0.998
                                                     -0.002    -0.000

   5   3s1/2 -1/2  -1  11      -3.39548669       -21263.280    -1.000
   5   3s1/2  1/2  -1   3      -3.39487762        21263.250     1.000
                                                     -0.030    -0.000

   5   3p3/2 -3/2  -2  15      -1.66135761        -2976.093    -1.000
   5   3p3/2 -1/2  -2   4      -1.66115121        -1002.848    -0.322
   5   3p1/2 -1/2   1   5      -1.70924381        -5192.899     0.322
   5   3p3/2  1/2  -2   3      -1.66094657          981.610     0.344
   5   3p1/2  1/2   1   3      -1.70944844         5214.121    -0.344
   5   3p3/2  3/2  -2   3      -1.66074364         2976.104     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.097
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000601

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06058909     -2023734.602    -0.991
   6   1s1/2  1/2  -1   2    -392.06058183      2023734.715     0.991
                                                      0.113    -0.000

   6   2s1/2 -1/2  -1   7     -43.01630657      -180157.777    -0.998
   6   2s1/2  1/2  -1   3     -43.01574704       180160.866     0.998
                                                      3.090    -0.000

   6   2p3/2 -3/2  -2   9     -35.62028932       -30275.966    -0.998
   6   2p3/2 -1/2  -2   3     -35.62014174       -10099.277    -0.332
   6   2p1/2 -1/2   1   5     -36.14029012       -53006.745     0.331
   6   2p3/2  1/2  -2   3     -35.61999423        10084.892     0.333
   6   2p1/2  1/2   1   3     -36.14043458        53020.604    -0.333
   6   2p3/2  3/2  -2   3     -35.61984681        30276.486     0.998
                                                     -0.007    -0.000

   6   3s1/2 -1/2  -1  10      -3.95843773       -25419.673    -1.000
   6   3s1/2  1/2  -1   3      -3.95697346        25418.690     1.000
                                                     -0.983     0.000

   6   3p3/2 -3/2  -2  14      -2.03935268        -3606.946    -1.000
   6   3p3/2 -1/2  -2   4      -2.03886579        -1226.759    -0.312
   6   3p1/2 -1/2   1   5      -2.09998600        -6310.484     0.312
   6   3p3/2  1/2  -2   3      -2.03838655         1179.414     0.354
   6   3p1/2  1/2   1   3      -2.10046656         6358.034    -0.354
   6   3p3/2  3/2  -2   3      -2.03791462         3606.737     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.208
                                      (S)             2.219
  *********************************************************


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

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22398013     -2312165.677    -0.990
   7   1s1/2  1/2  -1   2    -430.22403343      2312163.901     0.990
                                                     -1.776     0.000

   7   2s1/2 -1/2  -1   7     -48.06150308      -209143.364    -0.998
   7   2s1/2  1/2  -1   3     -48.07235031       209082.968     0.998
                                                    -60.396     0.000

   7   2p3/2 -3/2  -2   9     -40.11753344       -35192.602    -0.998
   7   2p3/2 -1/2  -2   4     -40.12034119       -11599.885    -0.344
   7   2p1/2 -1/2   1   5     -40.75680410       -62008.905     0.343
   7   2p3/2  1/2  -2   3     -40.12317333        11863.650     0.321
   7   2p1/2  1/2   1   3     -40.75403464        61755.494    -0.320
   7   2p3/2  3/2  -2   3     -40.12603053        35182.402     0.998
                                                      0.154     0.000

   7   3s1/2 -1/2  -1  11      -4.49173352       -29940.368    -1.000
   7   3s1/2  1/2  -1   3      -4.51714408        29966.862     1.000
                                                     26.493    -0.000

   7   3p3/2 -3/2  -2  14      -2.38434421        -4285.220    -1.000
   7   3p3/2 -1/2  -2   4      -2.39100296        -1200.312    -0.571
   7   3p1/2 -1/2   1   5      -2.47918383        -7800.843     0.570
   7   3p3/2  1/2  -2   4      -2.39887231         2003.489     0.012
   7   3p1/2  1/2   1   4      -2.47127635         6991.674    -0.012
   7   3p3/2  3/2  -2   3      -2.40903075         4291.213     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.523
                                      (S)           -35.679
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002168


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360345107
                  INT       -0.0360345107     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000972649
                  INT       -0.0000972649     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000187719
                  INT        0.0000187719     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038505813
                  INT       -0.0038505813     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062090431
                  INT       -0.0062090431     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000083654
                  INT        0.0000083654     RAT   1.0000000000
 IT   3  charge   DNS        0.0115358112
                  INT        0.0115358112     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075973964
                  INT       -0.0075973964     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001350365
                  INT        0.0001350365     RAT   1.0000000000
 IT   4  charge   DNS        0.0120533995
                  INT        0.0120533995     RAT   1.0000000000
 IT   4  spin     DNS       -0.0057685650
                  INT       -0.0057685650     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000171261
                  INT        0.0000171261     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631887501
                  INT       -0.0631887501     RAT   1.0000000000
 IT   5  spin     DNS       -0.0013796482
                  INT       -0.0013796482     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000584056
                  INT       -0.0000584056     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677560724
                  INT       -0.0677560724     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000367573
                  INT       -0.0000367573     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002622219
                  INT       -0.0002622219     RAT   1.0000000000
 IT   7  charge   DNS       -0.0589573619
                  INT       -0.0589573619     RAT   1.0000000000
 IT   7  spin     DNS        0.0110998659
                  INT        0.0110998659     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014190607
                  INT       -0.0014190607     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0194012333
 <SCF>:     TOTDOSEF    25.4144750996  TOTDOSEFX   25.4144750996

 <CHRDNS>:  TOTNOS       9.0194012333  DQ          -0.0005987667
 <CHRDNS>:  TOTDOS      25.4144750996  TOTDOSX     25.4144750996


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00059877 els.
 E_F CORRECTION      0.00002356
 NEW FERMI ENERGY    0.70181779


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0058  -0.0007  -0.00000  0.00000    -2.06 s      0.02
  p    1.2494   1.5299    0.0804  -0.0016   0.00095 -0.00003    -0.00 ns     0.00
  d    1.3158   0.3134    0.1013   0.0016  -0.00194 -0.00001    -0.01 cor    0.02
  f    0.3629   0.0597    0.0224   0.0010  -0.00045  0.00002   -0.01
 sum   3.0112   2.9559    0.2099   0.0003  -0.00143 -0.00002    -2.09 v+c   -2.07
 E_band         1.28349140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1063   0.5623    0.0062  -0.0011  -0.00000  0.00000    -5.91 s      3.74
  p    1.9624   0.6503    0.0523  -0.0025  -0.00025 -0.00007    -0.07 ns    -0.03
  d   16.3961   2.6146   -1.1982  -0.0374   0.08952 -0.00005     0.10 cor    3.71
  f    0.3546   0.0667    0.0210   0.0008  -0.00023  0.00003   -0.01
 sum  18.8193   3.8940   -1.1186  -0.0402   0.08904 -0.00009    -5.90 v+c   -2.19
 E_band         2.24094374 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0062  -0.0016  -0.00000  0.00000    -8.62 s      7.97
  p    1.8124   0.7176    0.0641  -0.0032  -0.00008 -0.00006    -0.04 ns    -0.04
  d   13.8857   3.5962   -0.0173  -0.0818   0.01847  0.00122     0.62 cor    7.93
  f    0.3443   0.0635    0.0207   0.0008  -0.00023  0.00003   -0.01
 sum  16.1451   4.9839    0.0737  -0.0857   0.01816  0.00119    -8.05 v+c   -0.13
 E_band         2.88502266 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0063  -0.0014  -0.00000  0.00000    -7.78 s      6.83
  p    1.7565   0.7619    0.0679  -0.0029   0.00000 -0.00006    -0.03 ns    -0.03
  d   11.6877   4.5952    0.5030  -0.0810   0.00358  0.00073     0.62 cor    6.79
  f    0.3332   0.0606    0.0203   0.0008  -0.00020  0.00003   -0.01
 sum  13.8794   6.0595    0.5975  -0.0845   0.00338  0.00070    -7.21 v+c   -0.41
 E_band         3.50653311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0177  -0.0004  -0.00000  0.00000    -1.49 s      1.10
  p    1.4006   0.7388    0.0646  -0.0023  -0.00129  0.00000     0.02 ns    -0.01
  d    9.9818   2.5882    0.6193  -0.0059  -0.02687 -0.00010    -0.00 cor    1.09
  f    0.2868   0.0697    0.0078  -0.0006   0.00005 -0.00001    0.01
 sum  11.8547   3.9449    0.7094  -0.0092  -0.02811 -0.00011    -1.46 v+c   -0.37
 E_band         2.14774790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0183  -0.0004  -0.00000  0.00000    -1.80 s      2.22
  p    1.3526   0.7949    0.0670  -0.0023  -0.00127  0.00000     0.02 ns    -0.01
  d   15.6662   3.5846    1.0215  -0.0057  -0.03178 -0.00046    -0.12 cor    2.21
  f    0.2751   0.0666    0.0073  -0.0006   0.00005 -0.00001    0.01
 sum  17.4849   5.0345    1.1141  -0.0090  -0.03301 -0.00047    -1.89 v+c    0.32
 E_band         2.78756187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0190   0.0034  -0.00000 -0.00000    19.85 s    -35.68
  p    1.3516   0.8249    0.0650   0.0033  -0.00123 -0.00004    -0.08 ns     0.16
  d   22.5340   4.6094    2.5600   0.3687   0.12605 -0.00642    -4.06 cor  -35.52
  f    0.2640   0.0637    0.0073  -0.0004   0.00005 -0.00001   -0.01
 sum  24.3479   6.1143    2.6513   0.3750   0.12487 -0.00646    15.70 v+c  -19.83
 E_band         3.43988001 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4145   9.0200             0.0378           -0.00125
 E_band         4.88228085 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955851365139770     
 <SCF>:   QEL    21.894044632067029     
 <SCF>:   QEL    22.983879538702251     
 <SCF>:   QEL    24.059485692499525     
 <SCF>:   QEL    21.944916531833080     
 <SCF>:   QEL    23.034535183300910     
 <SCF>:   QEL    24.114305209550601     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95585  -0.04415  -0.00000    1  -0.01076   0.00754
       2   721  22  21.89404  -0.10596  -0.00000    1  -0.01076   0.00754
       3   721  23  22.98388  -0.01612   0.00000    1  -0.01076   0.00754
       4   721  24  24.05949   0.05949   0.00000    1  -0.01076   0.00754
       5   721  22  21.94492  -0.05508   0.00000    2   0.01076  -0.00754
       6   721  23  23.03454   0.03454   0.00000    2   0.01076  -0.00754
       7   721  24  24.11431   0.11431  -0.00000    2   0.01076  -0.00754

     total energy       -3094.24297873

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  7.7411D-04     B =  7.2667D-04
     rms-error for type  2:  V =  4.0346D-03     B =  9.7780D-04
     rms-error for type  3:  V =  9.8443D-04     B =  6.4323D-04
     rms-error for type  4:  V =  1.3036D-03     B =  1.5073D-03
     rms-error for type  5:  V =  3.0828D-04     B =  1.4506D-03
     rms-error for type  6:  V =  6.4977D-04     B =  3.3957D-03
     rms-error for type  7:  V =  2.2376D-03     B =  2.1934D-03
     iter.  31     average:  V =  4.0346D-03     B =  3.3957D-03

     execution time for last iteration        14.680 sec


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


 *******************************************************************************
  31 ERR 0.403E-02 0.340E-02 EF  0.70182  0.00002 D  25.414 M   0.0378  -0.0013
     ETOT      -3094.24297873    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386606     2     2    core     -
          Al     1  13   2  s  1/2      -6.750892     2     4    core     -
          Al     1  13   2  p  1/2      -3.993935
          Al     1  13   2  p  3/2      -3.961616     6    10    core     -

          Ti     2  22   1  s  1/2    -355.614237     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123648     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679636
          Ti     2  22   2  p  3/2     -31.256626     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361485     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677919
          Ti     2  22   3  p  3/2      -1.629850     6    18    core     -

          V      3  23   1  s  1/2    -392.026898     2     2    core     -
          V      3  23   2  s  1/2     -42.981248     2     4    core     -
          V      3  23   2  p  1/2     -36.105732
          V      3  23   2  p  3/2     -35.585430     6    10    core     -
          V      3  23   3  s  1/2      -3.927913     2    12    core     -
          V      3  23   3  p  1/2      -2.071938
          V      3  23   3  p  3/2      -2.010528     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204743     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048964     2     4    core     -
          Cr     4  24   2  p  1/2     -40.737342
          Cr     4  24   2  p  3/2     -40.103738     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487702     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457499
          Cr     4  24   3  p  3/2      -2.380799     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652797     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165404     2     4    core     -
          Ti     5  22   2  p  1/2     -31.721033
          Ti     5  22   2  p  3/2     -31.298042     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395184     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709346
          Ti     5  22   3  p  3/2      -1.661053     6    18    core     -

          V      6  23   1  s  1/2    -392.060616     2     2    core     -
          V      6  23   2  s  1/2     -43.016041     2     4    core     -
          V      6  23   2  p  1/2     -36.140378
          V      6  23   2  p  3/2     -35.620084     6    10    core     -
          V      6  23   3  s  1/2      -3.957705     2    12    core     -
          V      6  23   3  p  1/2      -2.100219
          V      6  23   3  p  3/2      -2.038633     6    18    core     -

          Cr     7  24   1  s  1/2    -430.224046     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066943     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755414
          Cr     7  24   2  p  3/2     -40.121801     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504436     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473477
          Cr     7  24   3  p  3/2      -2.396684     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38661955      -345271.439    -0.997
   1   1s1/2  1/2  -1   2    -109.38659222       345271.477     0.997
                                                      0.039    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090622       -23335.451    -1.000
   1   2s1/2  1/2  -1   3      -6.75087709        23335.433     1.000
                                                     -0.018     0.000

   1   2p3/2 -3/2  -2  18      -3.96163402        -3543.495    -1.000
   1   2p3/2 -1/2  -2   4      -3.96162219        -1182.251    -0.332
   1   2p1/2 -1/2   1   5      -3.99392895        -6003.464     0.332
   1   2p3/2  1/2  -2   3      -3.96161038         1180.083     0.334
   1   2p1/2  1/2   1   3      -3.99394077         6005.631    -0.334
   1   2p3/2  3/2  -2   3      -3.96159857         3543.496     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.021
                                      (S)             0.020
  *********************************************************


          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    -355.61424725     -1761356.927    -0.992
   2   1s1/2  1/2  -1   2    -355.61422697      1761357.062     0.992
                                                      0.135    -0.000

   2   2s1/2 -1/2  -1   8     -38.12402219      -154129.768    -0.999
   2   2s1/2  1/2  -1   3     -38.12327300       154133.775     0.999
                                                      4.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.25692640       -25846.584    -0.998
   2   2p3/2 -1/2  -2   3     -31.25672617        -8625.901    -0.332
   2   2p1/2 -1/2   1   5     -31.67953763       -45058.979     0.331
   2   2p3/2  1/2  -2   3     -31.25652613         8605.423     0.334
   2   2p1/2  1/2   1   3     -31.67973390        45078.771    -0.333
   2   2p3/2  3/2  -2   3     -31.25632627        25847.263     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36259807       -21216.421    -1.000
   2   3s1/2  1/2  -1   3      -3.36037151        21216.032     1.000
                                                     -0.388     0.000

   2   3p3/2 -3/2  -2  14      -1.63095576        -2965.167    -1.000
   2   3p3/2 -1/2  -2   4      -1.63019542        -1029.271    -0.291
   2   3p1/2 -1/2   1   5      -1.67757276        -5144.066     0.291
   2   3p3/2  1/2  -2   4      -1.62945875          952.593     0.373
   2   3p1/2  1/2   1   4      -1.67831019         5220.823    -0.373
   2   3p3/2  3/2  -2   3      -1.62874367         2965.065     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      3.724
                                      (S)             3.754
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001958

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02690943     -2023734.417    -0.991
   3   1s1/2  1/2  -1   2    -392.02688617      2023734.739     0.991
                                                      0.322    -0.000

   3   2s1/2 -1/2  -1   7     -42.98225303      -180154.528    -0.998
   3   2s1/2  1/2  -1   3     -42.98024216       180165.536     0.998
                                                     11.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.58622448       -30275.642    -0.998
   3   2p3/2 -1/2  -2   3     -35.58569400       -10118.123    -0.330
   3   2p1/2 -1/2   1   5     -36.10547349       -52989.315     0.329
   3   2p3/2  1/2  -2   3     -35.58516457        10066.489     0.335
   3   2p1/2  1/2   1   3     -36.10599201        53039.064    -0.334
   3   2p3/2  3/2  -2   3     -35.58463620        30277.503     0.998
                                                     -0.024    -0.000

   3   3s1/2 -1/2  -1  10      -3.93053665       -25386.497    -1.000
   3   3s1/2  1/2  -1   3      -3.92528955        25383.174     1.000
                                                     -3.323     0.000

   3   3p3/2 -3/2  -2  14      -2.01309884        -3598.774    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128631        -1294.683    -0.256
   3   3p1/2 -1/2   1   5      -2.07117735        -6225.111     0.256
   3   3p3/2  1/2  -2   4      -2.00957762         1124.845     0.405
   3   3p1/2  1/2   1   4      -2.07289093         6395.700    -0.404
   3   3p3/2  3/2  -2   3      -2.00795675         3598.003     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      7.963
                                      (S)             8.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001663

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20476015     -2312160.632    -0.990
   4   1s1/2  1/2  -1   2    -430.20472657      2312161.027     0.990
                                                      0.395    -0.000

   4   2s1/2 -1/2  -1   7     -48.04999474      -209106.272    -0.998
   4   2s1/2  1/2  -1   3     -48.04793328       209117.591     0.998
                                                     11.319    -0.000

   4   2p3/2 -3/2  -2   9     -40.10454985       -35186.171    -0.998
   4   2p3/2 -1/2  -2   3     -40.10400763       -11754.343    -0.330
   4   2p1/2 -1/2   1   5     -40.73707852       -61859.799     0.329
   4   2p3/2  1/2  -2   3     -40.10346631        11703.931     0.335
   4   2p1/2  1/2   1   3     -40.73760812        61908.271    -0.334
   4   2p3/2  3/2  -2   3     -40.10292590        35188.082     0.998
                                                     -0.029    -0.000

   4   3s1/2 -1/2  -1  11      -4.49015134       -29941.162    -1.000
   4   3s1/2  1/2  -1   3      -4.48525219        29936.782     1.000
                                                     -4.380     0.000

   4   3p3/2 -3/2  -2  14      -2.38319116        -4284.598    -1.000
   4   3p3/2 -1/2  -2   4      -2.38152873        -1510.177    -0.276
   4   3p1/2 -1/2   1   5      -2.45676636        -7479.205     0.276
   4   3p3/2  1/2  -2   4      -2.37993695         1359.591     0.387
   4   3p1/2  1/2   1   4      -2.45836444         7630.765    -0.387
   4   3p3/2  3/2  -2   3      -2.37840753         4283.620     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      7.301
                                      (S)             7.334
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000661

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65280396     -1761354.197    -0.992
   5   1s1/2  1/2  -1   2    -355.65279085      1761354.278     0.992
                                                      0.081    -0.000

   5   2s1/2 -1/2  -1   8     -38.16549863      -154128.924    -0.999
   5   2s1/2  1/2  -1   3     -38.16530937       154129.910     0.999
                                                      0.986    -0.000

   5   2p3/2 -3/2  -2  10     -31.29811968       -25845.906    -0.998
   5   2p3/2 -1/2  -2   3     -31.29806794        -8617.979    -0.332
   5   2p1/2 -1/2   1   5     -31.72100762       -45064.670     0.332
   5   2p3/2  1/2  -2   3     -31.29801620         8612.682     0.333
   5   2p1/2  1/2   1   3     -31.72105844        45069.801    -0.332
   5   2p3/2  3/2  -2   3     -31.29796449        25846.071     0.998
                                                     -0.002    -0.000

   5   3s1/2 -1/2  -1  11      -3.39547280       -21263.291    -1.000
   5   3s1/2  1/2  -1   3      -3.39489604        21263.269     1.000
                                                     -0.022    -0.000

   5   3p3/2 -3/2  -2  15      -1.66134363        -2976.095    -1.000
   5   3p3/2 -1/2  -2   4      -1.66114806        -1002.276    -0.322
   5   3p1/2 -1/2   1   5      -1.70925101        -5193.478     0.322
   5   3p3/2  1/2  -2   3      -1.66095407          982.144     0.344
   5   3p1/2  1/2   1   3      -1.70944498         5213.592    -0.344
   5   3p3/2  3/2  -2   3      -1.66076161         2976.108     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.037
                                      (S)             1.045
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000581

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06061914     -2023734.626    -0.991
   6   1s1/2  1/2  -1   2    -392.06061242      2023734.734     0.991
                                                      0.108    -0.000

   6   2s1/2 -1/2  -1   7     -43.01630709      -180157.887    -0.998
   6   2s1/2  1/2  -1   3     -43.01577479       180160.829     0.998
                                                      2.943    -0.000

   6   2p3/2 -3/2  -2   9     -35.62029459       -30275.987    -0.998
   6   2p3/2 -1/2  -2   3     -35.62015421       -10098.928    -0.332
   6   2p1/2 -1/2   1   5     -36.14030985       -53007.098     0.331
   6   2p3/2  1/2  -2   3     -35.62001389        10085.244     0.333
   6   2p1/2  1/2   1   3     -36.14044726        53020.280    -0.332
   6   2p3/2  3/2  -2   3     -35.61987366        30276.482     0.998
                                                     -0.006    -0.000

   6   3s1/2 -1/2  -1  10      -3.95840241       -25419.665    -1.000
   6   3s1/2  1/2  -1   3      -3.95700855        25418.726     1.000
                                                     -0.939     0.000

   6   3p3/2 -3/2  -2  14      -2.03931794        -3606.943    -1.000
   6   3p3/2 -1/2  -2   4      -2.03885476        -1225.548    -0.313
   6   3p1/2 -1/2   1   5      -2.09999663        -6311.706     0.313
   6   3p3/2  1/2  -2   3      -2.03839850         1180.475     0.353
   6   3p1/2  1/2   1   3      -2.10045415         6356.973    -0.353
   6   3p3/2  3/2  -2   3      -2.03794887         3606.745     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.102
                                      (S)             2.112
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000410

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22401954     -2312165.706    -0.990
   7   1s1/2  1/2  -1   2    -430.22407337      2312163.932     0.990
                                                     -1.774     0.000

   7   2s1/2 -1/2  -1   7     -48.06152907      -209143.365    -0.998
   7   2s1/2  1/2  -1   3     -48.07235697       209083.081     0.998
                                                    -60.284     0.000

   7   2p3/2 -3/2  -2   9     -40.11756014       -35192.605    -0.998
   7   2p3/2 -1/2  -2   4     -40.12036300       -11600.111    -0.344
   7   2p1/2 -1/2   1   5     -40.75682107       -62008.713     0.343
   7   2p3/2  1/2  -2   3     -40.12319017        11863.413     0.321
   7   2p1/2  1/2   1   3     -40.75405647        61755.746    -0.320
   7   2p3/2  3/2  -2   3     -40.12604231        35182.424     0.998
                                                      0.154     0.000

   7   3s1/2 -1/2  -1  11      -4.49175298       -29940.401    -1.000
   7   3s1/2  1/2  -1   3      -4.51711855        29966.841     1.000
                                                     26.440    -0.000

   7   3p3/2 -3/2  -2  14      -2.38436330        -4285.227    -1.000
   7   3p3/2 -1/2  -2   4      -2.39101273        -1200.485    -0.570
   7   3p1/2 -1/2   1   5      -2.47916872        -7800.665     0.570
   7   3p3/2  1/2  -2   4      -2.39886940         2002.170     0.012
   7   3p1/2  1/2   1   4      -2.47127399         6993.001    -0.012
   7   3p3/2  3/2  -2   3      -2.40900633         4291.208     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.463
                                      (S)           -35.618
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002165


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360458762
                  INT       -0.0360458762     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000869333
                  INT       -0.0000869333     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000188163
                  INT        0.0000188163     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038277710
                  INT       -0.0038277710     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062455187
                  INT       -0.0062455187     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000122324
                  INT        0.0000122324     RAT   1.0000000000
 IT   3  charge   DNS        0.0115084203
                  INT        0.0115084203     RAT   1.0000000000
 IT   3  spin     DNS       -0.0076098604
                  INT       -0.0076098604     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001358695
                  INT        0.0001358695     RAT   1.0000000000
 IT   4  charge   DNS        0.0119931138
                  INT        0.0119931138     RAT   1.0000000000
 IT   4  spin     DNS       -0.0057310960
                  INT       -0.0057310960     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000140204
                  INT        0.0000140204     RAT   1.0000000000
 IT   5  charge   DNS       -0.0632252227
                  INT       -0.0632252227     RAT   1.0000000000
 IT   5  spin     DNS       -0.0013400841
                  INT       -0.0013400841     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000584307
                  INT       -0.0000584307     RAT   1.0000000000
 IT   6  charge   DNS       -0.0678033544
                  INT       -0.0678033544     RAT   1.0000000000
 IT   6  spin     DNS        0.0000471015
                  INT        0.0000471015     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002649224
                  INT       -0.0002649224     RAT   1.0000000000
 IT   7  charge   DNS       -0.0590005172
                  INT       -0.0590005172     RAT   1.0000000000
 IT   7  spin     DNS        0.0112155838
                  INT        0.0112155838     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014204294
                  INT       -0.0014204294     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199212211
 <SCF>:     TOTDOSEF    25.4100907632  TOTDOSEFX   25.4100907632

 <CHRDNS>:  TOTNOS       9.0199212211  DQ          -0.0000787789
 <CHRDNS>:  TOTDOS      25.4100907632  TOTDOSX     25.4100907632


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007878 els.
 E_F CORRECTION      0.00000310
 NEW FERMI ENERGY    0.70182089


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0058  -0.0007  -0.00000  0.00000    -2.05 s      0.02
  p    1.2490   1.5299    0.0811  -0.0015   0.00096 -0.00003    -0.00 ns     0.00
  d    1.3162   0.3134    0.1017   0.0016  -0.00193 -0.00001    -0.01 cor    0.02
  f    0.3629   0.0597    0.0225   0.0010  -0.00045  0.00002   -0.01
 sum   3.0112   2.9558    0.2111   0.0004  -0.00143 -0.00002    -2.08 v+c   -2.06
 E_band         1.28349189 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0063  -0.0011  -0.00000  0.00000    -5.87 s      3.75
  p    1.9606   0.6503    0.0545  -0.0025  -0.00026 -0.00007    -0.07 ns    -0.03
  d   16.3831   2.6146   -1.1960  -0.0375   0.08925 -0.00004     0.10 cor    3.72
  f    0.3546   0.0667    0.0211   0.0009  -0.00023  0.00003   -0.01
 sum  18.8045   3.8940   -1.1142  -0.0402   0.08876 -0.00009    -5.85 v+c   -2.13
 E_band         2.24093511 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1026   0.6067    0.0063  -0.0016  -0.00000  0.00000    -8.60 s      8.01
  p    1.8108   0.7176    0.0660  -0.0032  -0.00009 -0.00006    -0.04 ns    -0.04
  d   13.8732   3.5962   -0.0113  -0.0820   0.01786  0.00123     0.63 cor    7.96
  f    0.3444   0.0635    0.0208   0.0008  -0.00023  0.00003   -0.01
 sum  16.1310   4.9839    0.0818  -0.0860   0.01753  0.00120    -8.02 v+c   -0.06
 E_band         2.88502225 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0063  -0.0014  -0.00000  0.00000    -8.04 s      7.33
  p    1.7550   0.7619    0.0698  -0.0029  -0.00001 -0.00006    -0.03 ns    -0.03
  d   11.6788   4.5952    0.5211  -0.0846   0.00239  0.00076     0.65 cor    7.30
  f    0.3333   0.0606    0.0204   0.0008  -0.00020  0.00003   -0.01
 sum  13.8690   6.0595    0.6176  -0.0881   0.00218  0.00073    -7.44 v+c   -0.14
 E_band         3.50652142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0178  -0.0003  -0.00000  0.00000    -1.40 s      1.04
  p    1.3996   0.7388    0.0660  -0.0023  -0.00131  0.00000     0.02 ns    -0.01
  d    9.9819   2.5882    0.6267  -0.0055  -0.02718 -0.00010    -0.00 cor    1.04
  f    0.2867   0.0697    0.0080  -0.0006   0.00007 -0.00001    0.01
 sum  11.8537   3.9449    0.7185  -0.0087  -0.02842 -0.00010    -1.37 v+c   -0.34
 E_band         2.14775773 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0184  -0.0004  -0.00000  0.00000    -1.67 s      2.11
  p    1.3517   0.7949    0.0683  -0.0023  -0.00128  0.00000     0.02 ns    -0.01
  d   15.6702   3.5846    1.0307  -0.0045  -0.03194 -0.00048    -0.12 cor    2.10
  f    0.2750   0.0666    0.0074  -0.0006   0.00006 -0.00001    0.01
 sum  17.4879   5.0345    1.1248  -0.0078  -0.03317 -0.00048    -1.77 v+c    0.33
 E_band         2.78756811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0190   0.0034  -0.00000 -0.00000    19.88 s    -35.62
  p    1.3507   0.8249    0.0663   0.0033  -0.00124 -0.00004    -0.08 ns     0.16
  d   22.5401   4.6093    2.5594   0.3688   0.12665 -0.00641    -4.06 cor  -35.46
  f    0.2639   0.0637    0.0075  -0.0004   0.00006 -0.00001   -0.01
 sum  24.3531   6.1143    2.6523   0.3751   0.12548 -0.00645    15.73 v+c  -19.73
 E_band         3.43988972 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4101   9.0200             0.0374           -0.00124
 E_band         4.88228630 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955844628759364     
 <SCF>:   QEL    21.894005475059604     
 <SCF>:   QEL    22.983856965517585     
 <SCF>:   QEL    24.059493172893649     
 <SCF>:   QEL    21.944929235705597     
 <SCF>:   QEL    23.034535540754497     
 <SCF>:   QEL    24.114307354771363     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95584  -0.04416   0.00000    1  -0.01077   0.00754
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01077   0.00754
       3   721  23  22.98386  -0.01614   0.00000    1  -0.01077   0.00754
       4   721  24  24.05949   0.05949  -0.00000    1  -0.01077   0.00754
       5   721  22  21.94493  -0.05507   0.00000    2   0.01077  -0.00754
       6   721  23  23.03454   0.03454   0.00000    2   0.01077  -0.00754
       7   721  24  24.11431   0.11431   0.00000    2   0.01077  -0.00754

     total energy       -3094.24297993

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  7.9235D-04     B =  7.1198D-04
     rms-error for type  2:  V =  3.5393D-03     B =  1.0054D-03
     rms-error for type  3:  V =  8.3016D-04     B =  6.5780D-04
     rms-error for type  4:  V =  1.1323D-03     B =  1.3433D-03
     rms-error for type  5:  V =  2.6482D-04     B =  1.4301D-03
     rms-error for type  6:  V =  7.2822D-04     B =  3.4163D-03
     rms-error for type  7:  V =  2.2315D-03     B =  2.2988D-03
     iter.  32     average:  V =  3.5393D-03     B =  3.4163D-03

     execution time for last iteration        14.684 sec


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


 *******************************************************************************
  32 ERR 0.354E-02 0.342E-02 EF  0.70182  0.00000 D  25.410 M   0.0374  -0.0012
     ETOT      -3094.24297993    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386558     2     2    core     -
          Al     1  13   2  s  1/2      -6.750918     2     4    core     -
          Al     1  13   2  p  1/2      -3.993958
          Al     1  13   2  p  3/2      -3.961640     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613920     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123522     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679487
          Ti     2  22   2  p  3/2     -31.256479     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361483     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677917
          Ti     2  22   3  p  3/2      -1.629849     6    18    core     -

          V      3  23   1  s  1/2    -392.026450     2     2    core     -
          V      3  23   2  s  1/2     -42.981026     2     4    core     -
          V      3  23   2  p  1/2     -36.105481
          V      3  23   2  p  3/2     -35.585182     6    10    core     -
          V      3  23   3  s  1/2      -3.927896     2    12    core     -
          V      3  23   3  p  1/2      -2.071925
          V      3  23   3  p  3/2      -2.010515     6    18    core     -

          Cr     4  24   1  s  1/2    -430.204075     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048639     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736972
          Cr     4  24   2  p  3/2     -40.103371     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487682     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457482
          Cr     4  24   3  p  3/2      -2.380784     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652598     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165337     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720951
          Ti     5  22   2  p  3/2     -31.297961     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395182     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709343
          Ti     5  22   3  p  3/2      -1.661049     6    18    core     -

          V      6  23   1  s  1/2    -392.060346     2     2    core     -
          V      6  23   2  s  1/2     -43.015922     2     4    core     -
          V      6  23   2  p  1/2     -36.140241
          V      6  23   2  p  3/2     -35.619948     6    10    core     -
          V      6  23   3  s  1/2      -3.957694     2    12    core     -
          V      6  23   3  p  1/2      -2.100208
          V      6  23   3  p  3/2      -2.038623     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223541     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066722     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755156
          Cr     7  24   2  p  3/2     -40.121546     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504422     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473462
          Cr     7  24   3  p  3/2      -2.396670     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38657275      -345271.342    -0.997
   1   1s1/2  1/2  -1   2    -109.38654248       345271.387     0.997
                                                      0.044    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093434       -23335.428    -1.000
   1   2s1/2  1/2  -1   3      -6.75090156        23335.409     1.000
                                                     -0.018     0.000

   1   2p3/2 -3/2  -2  18      -3.96165966        -3543.486    -1.000
   1   2p3/2 -1/2  -2   4      -3.96164636        -1182.383    -0.332
   1   2p1/2 -1/2   1   5      -3.99395156        -6003.314     0.332
   1   2p3/2  1/2  -2   3      -3.96163308         1179.946     0.334
   1   2p1/2  1/2   1   3      -3.99396485         6005.750    -0.334
   1   2p3/2  3/2  -2   3      -3.96161980         3543.488     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.026
                                      (S)             0.026
  *********************************************************


          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    -355.61393024     -1761356.672    -0.992
   2   1s1/2  1/2  -1   2    -355.61390917      1761356.805     0.992
                                                      0.134    -0.000

   2   2s1/2 -1/2  -1   8     -38.12389238      -154129.420    -0.999
   2   2s1/2  1/2  -1   3     -38.12315159       154133.376     0.999
                                                      3.956    -0.000

   2   2p3/2 -3/2  -2  10     -31.25677624       -25846.504    -0.998
   2   2p3/2 -1/2  -2   3     -31.25657816        -8625.763    -0.332
   2   2p1/2 -1/2   1   5     -31.67939018       -45058.937     0.331
   2   2p3/2  1/2  -2   3     -31.25638026         8605.504     0.334
   2   2p1/2  1/2   1   3     -31.67958435        45078.519    -0.333
   2   2p3/2  3/2  -2   3     -31.25618254        25847.173     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36258355       -21216.338    -1.000
   2   3s1/2  1/2  -1   3      -3.36038335        21215.952     1.000
                                                     -0.386     0.000

   2   3p3/2 -3/2  -2  14      -1.63094153        -2965.152    -1.000
   2   3p3/2 -1/2  -2   4      -1.63019045        -1028.752    -0.292
   2   3p1/2 -1/2   1   5      -1.67757516        -5144.554     0.292
   2   3p3/2  1/2  -2   4      -1.62946247          952.982     0.373
   2   3p1/2  1/2   1   4      -1.67830389         5220.403    -0.373
   2   3p3/2  3/2  -2   3      -1.62875559         2965.051     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      3.675
                                      (S)             3.703
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001936

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02646213     -2023734.114    -0.991
   3   1s1/2  1/2  -1   2    -392.02643777      2023734.433     0.991
                                                      0.319    -0.000

   3   2s1/2 -1/2  -1   7     -42.98201962      -180154.093    -0.998
   3   2s1/2  1/2  -1   3     -42.98003199       180164.965     0.998
                                                     10.872    -0.000

   3   2p3/2 -3/2  -2   9     -35.58596706       -30275.544    -0.998
   3   2p3/2 -1/2  -2   3     -35.58544256       -10117.793    -0.330
   3   2p1/2 -1/2   1   5     -36.10522579       -52989.405     0.329
   3   2p3/2  1/2  -2   3     -35.58491909        10066.741     0.335
   3   2p1/2  1/2   1   3     -36.10573849        53038.596    -0.334
   3   2p3/2  3/2  -2   3     -35.58439665        30277.382     0.998
                                                     -0.024    -0.000

   3   3s1/2 -1/2  -1  10      -3.93048935       -25386.203    -1.000
   3   3s1/2  1/2  -1   3      -3.92530333        25382.928     1.000
                                                     -3.275     0.000

   3   3p3/2 -3/2  -2  14      -2.01305659        -3598.715    -1.000
   3   3p3/2 -1/2  -2   4      -2.01126615        -1293.443    -0.257
   3   3p1/2 -1/2   1   5      -2.07117151        -6226.247     0.256
   3   3p3/2  1/2  -2   4      -2.00957709         1125.579     0.404
   3   3p1/2  1/2   1   4      -2.07286539         6394.850    -0.404
   3   3p3/2  3/2  -2   3      -2.00797392         3597.956     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      7.872
                                      (S)             7.916
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001647

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20409234     -2312160.189    -0.990
   4   1s1/2  1/2  -1   2    -430.20405847      2312160.535     0.990
                                                      0.346    -0.000

   4   2s1/2 -1/2  -1   7     -48.04950800      -209106.372    -0.998
   4   2s1/2  1/2  -1   3     -48.04777078       209115.870     0.998
                                                      9.498    -0.000

   4   2p3/2 -3/2  -2   9     -40.10405650       -35186.148    -0.998
   4   2p3/2 -1/2  -2   3     -40.10359896       -11750.326    -0.331
   4   2p1/2 -1/2   1   5     -40.73674928       -61863.293     0.330
   4   2p3/2  1/2  -2   3     -40.10314207        11707.776     0.335
   4   2p1/2  1/2   1   3     -40.73719635        61904.216    -0.333
   4   2p3/2  3/2  -2   3     -40.10268582        35187.751     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.48975089       -29940.389    -1.000
   4   3s1/2  1/2  -1   3      -4.48561374        29936.811     1.000
                                                     -3.578     0.000

   4   3p3/2 -3/2  -2  14      -2.38280555        -4284.435    -1.000
   4   3p3/2 -1/2  -2   4      -2.38140932        -1496.523    -0.285
   4   3p1/2 -1/2   1   5      -2.45685377        -7492.796     0.285
   4   3p3/2  1/2  -2   4      -2.38006311         1369.293     0.379
   4   3p1/2  1/2   1   4      -2.45820512         7620.819    -0.379
   4   3p3/2  3/2  -2   3      -2.37876191         4283.638     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      6.238
                                      (S)             6.266
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65260513     -1761354.009    -0.992
   5   1s1/2  1/2  -1   2    -355.65259112      1761354.091     0.992
                                                      0.082    -0.000

   5   2s1/2 -1/2  -1   8     -38.16543909      -154128.640    -0.999
   5   2s1/2  1/2  -1   3     -38.16523437       154129.705     0.999
                                                      1.065    -0.000

   5   2p3/2 -3/2  -2  10     -31.29804447       -25845.843    -0.998
   5   2p3/2 -1/2  -2   3     -31.29798856        -8618.174    -0.332
   5   2p1/2 -1/2   1   5     -31.72092308       -45064.365     0.332
   5   2p3/2  1/2  -2   3     -31.29793266         8612.450     0.333
   5   2p1/2  1/2   1   3     -31.72097800        45069.909    -0.332
   5   2p3/2  3/2  -2   3     -31.29787677        25846.021     0.998
                                                     -0.002    -0.000

   5   3s1/2 -1/2  -1  11      -3.39549223       -21263.291    -1.000
   5   3s1/2  1/2  -1   3      -3.39487126        21263.258     1.000
                                                     -0.033    -0.000

   5   3p3/2 -3/2  -2  15      -1.66136211        -2976.095    -1.000
   5   3p3/2 -1/2  -2   4      -1.66115173        -1003.059    -0.322
   5   3p1/2 -1/2   1   5      -1.70924056        -5192.690     0.321
   5   3p3/2  1/2  -2   3      -1.66094317          981.415     0.345
   5   3p1/2  1/2   1   3      -1.70944911         5214.319    -0.345
   5   3p3/2  3/2  -2   3      -1.66073639         2976.105     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.106
                                      (S)             1.114
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000607

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06034960     -2023734.407    -0.991
   6   1s1/2  1/2  -1   2    -392.06034146      2023734.519     0.991
                                                      0.112    -0.000

   6   2s1/2 -1/2  -1   7     -43.01619623      -180157.532    -0.998
   6   2s1/2  1/2  -1   3     -43.01564858       180160.549     0.998
                                                      3.017    -0.000

   6   2p3/2 -3/2  -2   9     -35.62016505       -30275.909    -0.998
   6   2p3/2 -1/2  -2   3     -35.62002047       -10099.109    -0.332
   6   2p1/2 -1/2   1   5     -36.14017061       -53006.776     0.331
   6   2p3/2  1/2  -2   3     -35.61987597        10085.017     0.333
   6   2p1/2  1/2   1   3     -36.14031214        53020.354    -0.332
   6   2p3/2  3/2  -2   3     -35.61973155        30276.417     0.998
                                                     -0.006    -0.000

   6   3s1/2 -1/2  -1  10      -3.95841065       -25419.582    -1.000
   6   3s1/2  1/2  -1   3      -3.95697740        25418.628     1.000
                                                     -0.954     0.000

   6   3p3/2 -3/2  -2  14      -2.03932688        -3606.927    -1.000
   6   3p3/2 -1/2  -2   4      -2.03885032        -1226.225    -0.313
   6   3p1/2 -1/2   1   5      -2.09997966        -6310.988     0.312
   6   3p3/2  1/2  -2   3      -2.03838109         1179.870     0.353
   6   3p1/2  1/2   1   3      -2.10045016         6357.541    -0.353
   6   3p3/2  3/2  -2   3      -2.03791887         3606.724     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.165
                                      (S)             2.176
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000420

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22351474     -2312165.313    -0.990
   7   1s1/2  1/2  -1   2    -430.22356766      2312163.527     0.990
                                                     -1.786     0.000

   7   2s1/2 -1/2  -1   7     -48.06126687      -209142.958    -0.998
   7   2s1/2  1/2  -1   3     -48.07217847       209082.202     0.998
                                                    -60.757     0.000

   7   2p3/2 -3/2  -2   9     -40.11727302       -35192.502    -0.998
   7   2p3/2 -1/2  -2   4     -40.12009722       -11599.093    -0.344
   7   2p1/2 -1/2   1   5     -40.75657466       -62009.396     0.343
   7   2p3/2  1/2  -2   3     -40.12294610        11864.417     0.321
   7   2p1/2  1/2   1   3     -40.75378884        61754.488    -0.320
   7   2p3/2  3/2  -2   3     -40.12582033        35182.242     0.998
                                                      0.155     0.000

   7   3s1/2 -1/2  -1  11      -4.49164104       -29940.152    -1.000
   7   3s1/2  1/2  -1   3      -4.51720288        29966.789     1.000
                                                     26.637    -0.000

   7   3p3/2 -3/2  -2  14      -2.38425385        -4285.176    -1.000
   7   3p3/2 -1/2  -2   4      -2.39094417        -1199.723    -0.572
   7   3p1/2 -1/2   1   5      -2.47920894        -7801.388     0.572
   7   3p3/2  1/2  -2   4      -2.39885643         2007.960     0.010
   7   3p1/2  1/2   1   4      -2.47125833         6987.127    -0.010
   7   3p3/2  3/2  -2   3      -2.40908785         4291.201     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.749
                                      (S)           -35.906
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002181


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360429174
                  INT       -0.0360429174     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001106073
                  INT       -0.0001106073     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000189772
                  INT        0.0000189772     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038566085
                  INT       -0.0038566085     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062072527
                  INT       -0.0062072527     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000041518
                  INT        0.0000041518     RAT   1.0000000000
 IT   3  charge   DNS        0.0115032485
                  INT        0.0115032485     RAT   1.0000000000
 IT   3  spin     DNS       -0.0076321437
                  INT       -0.0076321437     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001349027
                  INT        0.0001349027     RAT   1.0000000000
 IT   4  charge   DNS        0.0120159428
                  INT        0.0120159428     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058570093
                  INT       -0.0058570093     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000209973
                  INT        0.0000209973     RAT   1.0000000000
 IT   5  charge   DNS       -0.0632128455
                  INT       -0.0632128455     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014366270
                  INT       -0.0014366270     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000596139
                  INT       -0.0000596139     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677852695
                  INT       -0.0677852695     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001251691
                  INT       -0.0001251691     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002642813
                  INT       -0.0002642813     RAT   1.0000000000
 IT   7  charge   DNS       -0.0589627020
                  INT       -0.0589627020     RAT   1.0000000000
 IT   7  spin     DNS        0.0110369582
                  INT        0.0110369582     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014288102
                  INT       -0.0014288102     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200675257
 <SCF>:     TOTDOSEF    25.4143402596  TOTDOSEFX   25.4143402596

 <CHRDNS>:  TOTNOS       9.0200675257  DQ           0.0000675257
 <CHRDNS>:  TOTDOS      25.4143402596  TOTDOSX     25.4143402596


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006753 els.
 E_F CORRECTION     -0.00000266
 NEW FERMI ENERGY    0.70181823


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0058  -0.0007  -0.00000  0.00000    -2.11 s      0.03
  p    1.2491   1.5299    0.0800  -0.0017   0.00096 -0.00003    -0.00 ns     0.00
  d    1.3164   0.3134    0.1018   0.0016  -0.00196 -0.00001    -0.01 cor    0.03
  f    0.3630   0.0597    0.0224   0.0010  -0.00045  0.00002   -0.01
 sum   3.0116   2.9559    0.2101   0.0001  -0.00145 -0.00002    -2.14 v+c   -2.12
 E_band         1.28349674 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0062  -0.0011  -0.00000  0.00000    -5.98 s      3.70
  p    1.9611   0.6503    0.0499  -0.0025  -0.00024 -0.00007    -0.07 ns    -0.03
  d   16.3864   2.6145   -1.2098  -0.0373   0.09046 -0.00007     0.09 cor    3.67
  f    0.3547   0.0667    0.0211   0.0008  -0.00023  0.00003   -0.01
 sum  18.8083   3.8939   -1.1327  -0.0401   0.08998 -0.00011    -5.97 v+c   -2.30
 E_band         2.24084802 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1026   0.6067    0.0062  -0.0016  -0.00000  0.00000    -8.69 s      7.92
  p    1.8112   0.7176    0.0621  -0.0032  -0.00007 -0.00006    -0.04 ns    -0.04
  d   13.8767   3.5962   -0.0279  -0.0816   0.01946  0.00122     0.62 cor    7.87
  f    0.3444   0.0635    0.0207   0.0008  -0.00023  0.00003   -0.01
 sum  16.1349   4.9839    0.0611  -0.0856   0.01916  0.00118    -8.12 v+c   -0.24
 E_band         2.88501803 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0062  -0.0014  -0.00000  0.00000    -7.54 s      6.27
  p    1.7553   0.7619    0.0659  -0.0028   0.00002 -0.00006    -0.04 ns    -0.03
  d   11.6831   4.5953    0.4835  -0.0775   0.00499  0.00070     0.59 cor    6.24
  f    0.3333   0.0606    0.0204   0.0008  -0.00020  0.00003   -0.01
 sum  13.8737   6.0596    0.5760  -0.0809   0.00481  0.00067    -7.00 v+c   -0.76
 E_band         3.50659639 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0177  -0.0004  -0.00000  0.00000    -1.59 s      1.11
  p    1.3998   0.7388    0.0632  -0.0023  -0.00129  0.00000     0.02 ns    -0.01
  d    9.9827   2.5882    0.6156  -0.0063  -0.02677 -0.00011    -0.00 cor    1.11
  f    0.2867   0.0697    0.0076  -0.0006   0.00003 -0.00001    0.01
 sum  11.8548   3.9450    0.7041  -0.0096  -0.02803 -0.00012    -1.56 v+c   -0.45
 E_band         2.14777270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0183  -0.0004  -0.00000  0.00000    -1.87 s      2.18
  p    1.3518   0.7949    0.0658  -0.0023  -0.00127  0.00000     0.02 ns    -0.01
  d   15.6700   3.5845    1.0232  -0.0060  -0.03187 -0.00047    -0.12 cor    2.17
  f    0.2751   0.0666    0.0071  -0.0006   0.00003 -0.00001    0.01
 sum  17.4880   5.0345    1.1144  -0.0093  -0.03311 -0.00048    -1.96 v+c    0.21
 E_band         2.78754155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0190   0.0034  -0.00000 -0.00000    19.88 s    -35.91
  p    1.3509   0.8249    0.0638   0.0033  -0.00122 -0.00004    -0.09 ns     0.16
  d   22.5456   4.6092    2.5791   0.3700   0.12654 -0.00646    -4.08 cor  -35.75
  f    0.2639   0.0637    0.0072  -0.0004   0.00003 -0.00001   -0.01
 sum  24.3589   6.1141    2.6691   0.3764   0.12535 -0.00650    15.70 v+c  -20.05
 E_band         3.43978418 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4143   9.0200             0.0388           -0.00128
 E_band         4.88228192 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955860860174129     
 <SCF>:   QEL    21.893870730680391     
 <SCF>:   QEL    22.983873385054537     
 <SCF>:   QEL    24.059582526411841     
 <SCF>:   QEL    21.944955281627639     
 <SCF>:   QEL    23.034504251562932     
 <SCF>:   QEL    24.114148317648848     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95586  -0.04414   0.00000    1  -0.01073   0.00752
       2   721  22  21.89387  -0.10613   0.00000    1  -0.01073   0.00752
       3   721  23  22.98387  -0.01613   0.00000    1  -0.01073   0.00752
       4   721  24  24.05958   0.05958  -0.00000    1  -0.01073   0.00752
       5   721  22  21.94496  -0.05504   0.00000    2   0.01073  -0.00752
       6   721  23  23.03450   0.03450   0.00000    2   0.01073  -0.00752
       7   721  24  24.11415   0.11415  -0.00000    2   0.01073  -0.00752

     total energy       -3094.24297922

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751085
 *******************************************************************************

     rms-error for type  1:  V =  8.2822D-04     B =  7.0734D-04
     rms-error for type  2:  V =  1.6470D-03     B =  8.6953D-04
     rms-error for type  3:  V =  7.4356D-04     B =  5.4870D-04
     rms-error for type  4:  V =  5.8798D-04     B =  1.7661D-03
     rms-error for type  5:  V =  5.4653D-04     B =  1.3673D-03
     rms-error for type  6:  V =  6.6777D-04     B =  3.2391D-03
     rms-error for type  7:  V =  5.5282D-04     B =  1.9988D-03
     iter.  33     average:  V =  1.6470D-03     B =  3.2391D-03

     execution time for last iteration        14.684 sec


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


 *******************************************************************************
  33 ERR 0.165E-02 0.324E-02 EF  0.70182 -0.00000 D  25.414 M   0.0388  -0.0013
     ETOT      -3094.24297922    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386556     2     2    core     -
          Al     1  13   2  s  1/2      -6.750939     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613816     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123522     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679475
          Ti     2  22   2  p  3/2     -31.256469     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361507     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677937
          Ti     2  22   3  p  3/2      -1.629868     6    18    core     -

          V      3  23   1  s  1/2    -392.026217     2     2    core     -
          V      3  23   2  s  1/2     -42.980935     2     4    core     -
          V      3  23   2  p  1/2     -36.105373
          V      3  23   2  p  3/2     -35.585075     6    10    core     -
          V      3  23   3  s  1/2      -3.927899     2    12    core     -
          V      3  23   3  p  1/2      -2.071927
          V      3  23   3  p  3/2      -2.010518     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203621     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048433     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736733
          Cr     4  24   2  p  3/2     -40.103135     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487674     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457475
          Cr     4  24   3  p  3/2      -2.380778     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652518     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165329     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720935
          Ti     5  22   2  p  3/2     -31.297945     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395189     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709349
          Ti     5  22   3  p  3/2      -1.661055     6    18    core     -

          V      6  23   1  s  1/2    -392.060202     2     2    core     -
          V      6  23   2  s  1/2     -43.015874     2     4    core     -
          V      6  23   2  p  1/2     -36.140181
          V      6  23   2  p  3/2     -35.619889     6    10    core     -
          V      6  23   3  s  1/2      -3.957696     2    12    core     -
          V      6  23   3  p  1/2      -2.100209
          V      6  23   3  p  3/2      -2.038624     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223205     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066586     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754995
          Cr     7  24   2  p  3/2     -40.121387     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504417     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473457
          Cr     7  24   3  p  3/2      -2.396665     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38657094      -345271.293    -0.997
   1   1s1/2  1/2  -1   2    -109.38654043       345271.337     0.997
                                                      0.044    -0.000

   1   2s1/2 -1/2  -1  12      -6.75095599       -23335.435    -1.000
   1   2s1/2  1/2  -1   3      -6.75092297        23335.416     1.000
                                                     -0.019     0.000

   1   2p3/2 -3/2  -2  18      -3.96168142        -3543.486    -1.000
   1   2p3/2 -1/2  -2   4      -3.96166805        -1182.390    -0.332
   1   2p1/2 -1/2   1   5      -3.99397316        -6003.307     0.332
   1   2p3/2  1/2  -2   3      -3.96165468         1179.939     0.334
   1   2p1/2  1/2   1   3      -3.99398653         6005.757    -0.334
   1   2p3/2  3/2  -2   3      -3.96164133         3543.488     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          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    -355.61382690     -1761356.522    -0.992
   2   1s1/2  1/2  -1   2    -355.61380595      1761356.654     0.992
                                                      0.132    -0.000

   2   2s1/2 -1/2  -1   8     -38.12389112      -154129.252    -0.999
   2   2s1/2  1/2  -1   3     -38.12315273       154133.195     0.999
                                                      3.943    -0.000

   2   2p3/2 -3/2  -2  10     -31.25676442       -25846.463    -0.998
   2   2p3/2 -1/2  -2   3     -31.25656699        -8625.715    -0.332
   2   2p1/2 -1/2   1   5     -31.67937889       -45058.897     0.331
   2   2p3/2  1/2  -2   3     -31.25636975         8605.524     0.334
   2   2p1/2  1/2   1   3     -31.67957242        45078.414    -0.333
   2   2p3/2  3/2  -2   3     -31.25617269        25847.131     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36260284       -21216.427    -1.000
   2   3s1/2  1/2  -1   3      -3.36041043        21216.039     1.000
                                                     -0.388     0.000

   2   3p3/2 -3/2  -2  14      -1.63095669        -2965.172    -1.000
   2   3p3/2 -1/2  -2   4      -1.63020843        -1028.603    -0.292
   2   3p1/2 -1/2   1   5      -1.67759579        -5144.744     0.292
   2   3p3/2  1/2  -2   4      -1.62948310          953.109     0.373
   2   3p1/2  1/2   1   4      -1.67832188         5220.318    -0.372
   2   3p3/2  3/2  -2   3      -1.62877871         2965.071     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.658
                                      (S)             3.687
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001924

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02622912     -2023733.911    -0.991
   3   1s1/2  1/2  -1   2    -392.02620472      2023734.230     0.991
                                                      0.318    -0.000

   3   2s1/2 -1/2  -1   7     -42.98192829      -180153.804    -0.998
   3   2s1/2  1/2  -1   3     -42.97994201       180164.668     0.998
                                                     10.864    -0.000

   3   2p3/2 -3/2  -2   9     -35.58585968       -30275.478    -0.998
   3   2p3/2 -1/2  -2   3     -35.58533553       -10117.754    -0.330
   3   2p1/2 -1/2   1   5     -36.10511785       -52989.307     0.329
   3   2p3/2  1/2  -2   3     -35.58481243        10066.736     0.335
   3   2p1/2  1/2   1   3     -36.10563020        53038.465    -0.334
   3   2p3/2  3/2  -2   3     -35.58429034        30277.315     0.998
                                                     -0.024    -0.000

   3   3s1/2 -1/2  -1  10      -3.93049021       -25386.142    -1.000
   3   3s1/2  1/2  -1   3      -3.92530831        25382.868     1.000
                                                     -3.274     0.000

   3   3p3/2 -3/2  -2  14      -2.01305723        -3598.704    -1.000
   3   3p3/2 -1/2  -2   4      -2.01126833        -1293.354    -0.257
   3   3p1/2 -1/2   1   5      -2.07117456        -6226.313     0.257
   3   3p3/2  1/2  -2   4      -2.00958064         1125.628     0.404
   3   3p1/2  1/2   1   4      -2.07286707         6394.779    -0.403
   3   3p3/2  3/2  -2   3      -2.00797871         3597.945     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      7.864
                                      (S)             7.908
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001644

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20363753     -2312159.843    -0.990
   4   1s1/2  1/2  -1   2    -430.20360361      2312160.191     0.990
                                                      0.348    -0.000

   4   2s1/2 -1/2  -1   7     -48.04930961      -209105.760    -0.998
   4   2s1/2  1/2  -1   3     -48.04755634       209115.348     0.998
                                                      9.589    -0.000

   4   2p3/2 -3/2  -2   9     -40.10382640       -35186.016    -0.998
   4   2p3/2 -1/2  -2   3     -40.10336467       -11750.480    -0.331
   4   2p1/2 -1/2   1   5     -40.73650837       -61862.888     0.330
   4   2p3/2  1/2  -2   3     -40.10290360        11707.541     0.335
   4   2p1/2  1/2   1   3     -40.73695953        61904.184    -0.334
   4   2p3/2  3/2  -2   3     -40.10244318        35187.634     0.998
                                                     -0.024    -0.000

   4   3s1/2 -1/2  -1  11      -4.48976048       -29940.196    -1.000
   4   3s1/2  1/2  -1   3      -4.48558799        29936.557     1.000
                                                     -3.639     0.000

   4   3p3/2 -3/2  -2  14      -2.38281641        -4284.398    -1.000
   4   3p3/2 -1/2  -2   4      -2.38140818        -1497.119    -0.285
   4   3p1/2 -1/2   1   5      -2.45684220        -7492.100     0.284
   4   3p3/2  1/2  -2   4      -2.38005083         1368.830     0.379
   4   3p1/2  1/2   1   4      -2.45820480         7621.196    -0.379
   4   3p3/2  3/2  -2   3      -2.37873922         4283.587     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      6.269
                                      (S)             6.298
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000574

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65252483     -1761353.897    -0.992
   5   1s1/2  1/2  -1   2    -355.65251051      1761353.979     0.992
                                                      0.082    -0.000

   5   2s1/2 -1/2  -1   8     -38.16542736      -154128.542    -0.999
   5   2s1/2  1/2  -1   3     -38.16523038       154129.562     0.999
                                                      1.020    -0.000

   5   2p3/2 -3/2  -2  10     -31.29802623       -25845.818    -0.998
   5   2p3/2 -1/2  -2   3     -31.29797231        -8618.062    -0.332
   5   2p1/2 -1/2   1   5     -31.72090827       -45064.414     0.332
   5   2p3/2  1/2  -2   3     -31.29791842         8612.543     0.333
   5   2p1/2  1/2   1   3     -31.72096124        45069.761    -0.332
   5   2p3/2  3/2  -2   3     -31.29786453        25845.989     0.998
                                                     -0.002    -0.000

   5   3s1/2 -1/2  -1  11      -3.39548786       -21263.339    -1.000
   5   3s1/2  1/2  -1   3      -3.39489012        21263.312     1.000
                                                     -0.027    -0.000

   5   3p3/2 -3/2  -2  15      -1.66135600        -2976.104    -1.000
   5   3p3/2 -1/2  -2   4      -1.66115341        -1002.651    -0.322
   5   3p1/2 -1/2   1   5      -1.70924981        -5193.120     0.322
   5   3p3/2  1/2  -2   3      -1.66095251          981.801     0.344
   5   3p1/2  1/2   1   3      -1.70945069         5213.953    -0.344
   5   3p3/2  3/2  -2   3      -1.66075326         2976.115     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      1.067
                                      (S)             1.075
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000592

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06020634     -2023734.266    -0.991
   6   1s1/2  1/2  -1   2    -392.06019800      2023734.373     0.991
                                                      0.107    -0.000

   6   2s1/2 -1/2  -1   7     -43.01612813      -180157.452    -0.998
   6   2s1/2  1/2  -1   3     -43.01561914       180160.254     0.998
                                                      2.802    -0.000

   6   2p3/2 -3/2  -2   9     -35.62009071       -30275.885    -0.998
   6   2p3/2 -1/2  -2   3     -35.61995624       -10098.602    -0.332
   6   2p1/2 -1/2   1   5     -36.14011553       -53007.177     0.331
   6   2p3/2  1/2  -2   3     -35.61982184        10085.494     0.333
   6   2p1/2  1/2   1   3     -36.14024717        53019.807    -0.332
   6   2p3/2  3/2  -2   3     -35.61968750        30276.356     0.998
                                                     -0.006    -0.000

   6   3s1/2 -1/2  -1  10      -3.95836218       -25419.535    -1.000
   6   3s1/2  1/2  -1   3      -3.95702915        25418.653     1.000
                                                     -0.882     0.000

   6   3p3/2 -3/2  -2  14      -2.03927911        -3606.916    -1.000
   6   3p3/2 -1/2  -2   4      -2.03883616        -1224.508    -0.314
   6   3p1/2 -1/2   1   5      -2.09999620        -6312.708     0.314
   6   3p3/2  1/2  -2   3      -2.03839955         1181.379     0.352
   6   3p1/2  1/2   1   3      -2.10043398         6356.019    -0.352
   6   3p3/2  3/2  -2   3      -2.03796902         3606.730     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      2.017
                                      (S)             2.027
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000397

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22317800     -2312165.028    -0.990
   7   1s1/2  1/2  -1   2    -430.22323116      2312163.236     0.990
                                                     -1.792     0.000

   7   2s1/2 -1/2  -1   7     -48.06111284      -209142.619    -0.998
   7   2s1/2  1/2  -1   3     -48.07206097       209081.662     0.998
                                                    -60.957     0.000

   7   2p3/2 -3/2  -2   9     -40.11709919       -35192.421    -0.998
   7   2p3/2 -1/2  -2   4     -40.11993278       -11598.632    -0.344
   7   2p1/2 -1/2   1   5     -40.75641803       -62009.635     0.343
   7   2p3/2  1/2  -2   3     -40.12279121        11864.847     0.321
   7   2p1/2  1/2   1   3     -40.75362286        61753.871    -0.320
   7   2p3/2  3/2  -2   3     -40.12567517        35182.126     0.998
                                                      0.156     0.000

   7   3s1/2 -1/2  -1  11      -4.49159291       -29940.031    -1.000
   7   3s1/2  1/2  -1   3      -4.51724117        29966.737     1.000
                                                     26.706    -0.000

   7   3p3/2 -3/2  -2  14      -2.38420656        -4285.151    -1.000
   7   3p3/2 -1/2  -2   4      -2.39091495        -1199.388    -0.572
   7   3p1/2 -1/2   1   5      -2.47922790        -7801.694     0.572
   7   3p3/2  1/2  -2   4      -2.39885180         2010.530     0.009
   7   3p1/2  1/2   1   4      -2.47125260         6984.513    -0.008
   7   3p3/2  3/2  -2   3      -2.40912517         4291.192     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.886
                                      (S)           -36.043
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002189


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360407607
                  INT       -0.0360407607     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001158541
                  INT       -0.0001158541     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000191045
                  INT        0.0000191045     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038597207
                  INT       -0.0038597207     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062252126
                  INT       -0.0062252126     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000026761
                  INT        0.0000026761     RAT   1.0000000000
 IT   3  charge   DNS        0.0115092268
                  INT        0.0115092268     RAT   1.0000000000
 IT   3  spin     DNS       -0.0076832433
                  INT       -0.0076832433     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001357240
                  INT        0.0001357240     RAT   1.0000000000
 IT   4  charge   DNS        0.0120187729
                  INT        0.0120187729     RAT   1.0000000000
 IT   4  spin     DNS       -0.0059069124
                  INT       -0.0059069124     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000211518
                  INT        0.0000211518     RAT   1.0000000000
 IT   5  charge   DNS       -0.0632081633
                  INT       -0.0632081633     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014581773
                  INT       -0.0014581773     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000596942
                  INT       -0.0000596942     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677745865
                  INT       -0.0677745865     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001376035
                  INT       -0.0001376035     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002671233
                  INT       -0.0002671233     RAT   1.0000000000
 IT   7  charge   DNS       -0.0589330607
                  INT       -0.0589330607     RAT   1.0000000000
 IT   7  spin     DNS        0.0110557870
                  INT        0.0110557870     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014350311
                  INT       -0.0014350311     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0201165729
 <SCF>:     TOTDOSEF    25.4151722147  TOTDOSEFX   25.4151722147

 <CHRDNS>:  TOTNOS       9.0201165729  DQ           0.0001165729
 <CHRDNS>:  TOTDOS      25.4151722147  TOTDOSX     25.4151722147


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00011657 els.
 E_F CORRECTION     -0.00000459
 NEW FERMI ENERGY    0.70181364


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0058  -0.0007  -0.00000  0.00000    -2.15 s      0.02
  p    1.2492   1.5300    0.0802  -0.0017   0.00096 -0.00003    -0.00 ns     0.00
  d    1.3164   0.3134    0.1025   0.0016  -0.00196 -0.00001    -0.02 cor    0.03
  f    0.3629   0.0597    0.0226   0.0010  -0.00045  0.00002   -0.01
 sum   3.0117   2.9559    0.2112   0.0002  -0.00145 -0.00002    -2.18 v+c   -2.16
 E_band         1.28349209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0062  -0.0011  -0.00000  0.00000    -6.00 s      3.69
  p    1.9613   0.6503    0.0493  -0.0025  -0.00025 -0.00008    -0.07 ns    -0.03
  d   16.3903   2.6145   -1.2234  -0.0373   0.09114 -0.00008     0.09 cor    3.66
  f    0.3546   0.0667    0.0212   0.0009  -0.00022  0.00003   -0.01
 sum  18.8125   3.8938   -1.1467  -0.0401   0.09066 -0.00012    -5.99 v+c   -2.34
 E_band         2.24081780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0062  -0.0016  -0.00000  0.00000    -8.72 s      7.91
  p    1.8114   0.7176    0.0617  -0.0032  -0.00008 -0.00006    -0.04 ns    -0.04
  d   13.8785   3.5962   -0.0351  -0.0818   0.01977  0.00122     0.62 cor    7.86
  f    0.3444   0.0635    0.0209   0.0008  -0.00022  0.00003   -0.01
 sum  16.1370   4.9839    0.0537  -0.0858   0.01947  0.00118    -8.15 v+c   -0.28
 E_band         2.88499761 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0062  -0.0014  -0.00000  0.00000    -7.59 s      6.30
  p    1.7555   0.7619    0.0656  -0.0028   0.00001 -0.00006    -0.04 ns    -0.03
  d   11.6834   4.5953    0.4829  -0.0781   0.00497  0.00071     0.60 cor    6.27
  f    0.3333   0.0606    0.0205   0.0008  -0.00020  0.00003   -0.01
 sum  13.8742   6.0596    0.5752  -0.0815   0.00478  0.00067    -7.04 v+c   -0.78
 E_band         3.50659811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0178  -0.0004  -0.00000  0.00000    -1.58 s      1.08
  p    1.3999   0.7388    0.0631  -0.0023  -0.00130  0.00000     0.02 ns    -0.01
  d    9.9831   2.5882    0.6188  -0.0062  -0.02700 -0.00011    -0.00 cor    1.07
  f    0.2868   0.0697    0.0076  -0.0006   0.00003 -0.00001    0.01
 sum  11.8554   3.9449    0.7073  -0.0095  -0.02827 -0.00012    -1.55 v+c   -0.49
 E_band         2.14774517 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0184  -0.0004  -0.00000  0.00000    -1.80 s      2.03
  p    1.3519   0.7949    0.0657  -0.0023  -0.00128  0.00000     0.02 ns    -0.01
  d   15.6704   3.5845    1.0333  -0.0050  -0.03228 -0.00050    -0.13 cor    2.02
  f    0.2751   0.0666    0.0071  -0.0006   0.00003 -0.00001    0.01
 sum  17.4885   5.0345    1.1244  -0.0083  -0.03353 -0.00051    -1.90 v+c    0.12
 E_band         2.78752399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0191   0.0034  -0.00000 -0.00000    19.94 s    -36.04
  p    1.3511   0.8249    0.0638   0.0034  -0.00123 -0.00004    -0.09 ns     0.16
  d   22.5445   4.6092    2.5929   0.3713   0.12667 -0.00649    -4.10 cor  -35.89
  f    0.2639   0.0637    0.0071  -0.0004   0.00003 -0.00001   -0.01
 sum  24.3580   6.1141    2.6829   0.3777   0.12546 -0.00653    15.75 v+c  -20.14
 E_band         3.43975417 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4152   9.0200             0.0392           -0.00130
 E_band         4.88225028 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955876940274742     
 <SCF>:   QEL    21.893824794244704     
 <SCF>:   QEL    22.983850302811533     
 <SCF>:   QEL    24.059631511655219     
 <SCF>:   QEL    21.944924896212441     
 <SCF>:   QEL    23.034501017229616     
 <SCF>:   QEL    24.114144103318409     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412   0.00000    1  -0.01072   0.00751
       2   721  22  21.89382  -0.10618  -0.00000    1  -0.01072   0.00751
       3   721  23  22.98385  -0.01615  -0.00000    1  -0.01072   0.00751
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01072   0.00751
       5   721  22  21.94492  -0.05508   0.00000    2   0.01072  -0.00751
       6   721  23  23.03450   0.03450  -0.00000    2   0.01072  -0.00751
       7   721  24  24.11414   0.11414   0.00000    2   0.01072  -0.00751

     total energy       -3094.24297981

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  7.3417D-04     B =  6.7280D-04
     rms-error for type  2:  V =  7.9021D-04     B =  8.0352D-04
     rms-error for type  3:  V =  5.1117D-04     B =  4.8190D-04
     rms-error for type  4:  V =  5.8658D-04     B =  1.8192D-03
     rms-error for type  5:  V =  3.1308D-04     B =  1.2696D-03
     rms-error for type  6:  V =  5.0559D-04     B =  3.1195D-03
     rms-error for type  7:  V =  7.1110D-04     B =  1.9305D-03
     iter.  34     average:  V =  7.9021D-04     B =  3.1195D-03

     execution time for last iteration        14.678 sec


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


 *******************************************************************************
  34 ERR 0.790E-03 0.312E-02 EF  0.70181 -0.00000 D  25.415 M   0.0392  -0.0013
     ETOT      -3094.24297981    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386551     2     2    core     -
          Al     1  13   2  s  1/2      -6.750895     2     4    core     -
          Al     1  13   2  p  1/2      -3.993939
          Al     1  13   2  p  3/2      -3.961621     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613867     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123554     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679510
          Ti     2  22   2  p  3/2     -31.256503     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361509     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677938
          Ti     2  22   3  p  3/2      -1.629869     6    18    core     -

          V      3  23   1  s  1/2    -392.026253     2     2    core     -
          V      3  23   2  s  1/2     -42.980958     2     4    core     -
          V      3  23   2  p  1/2     -36.105398
          V      3  23   2  p  3/2     -35.585100     6    10    core     -
          V      3  23   3  s  1/2      -3.927895     2    12    core     -
          V      3  23   3  p  1/2      -2.071922
          V      3  23   3  p  3/2      -2.010513     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203718     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048506     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736810
          Cr     4  24   2  p  3/2     -40.103211     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457473
          Cr     4  24   3  p  3/2      -2.380775     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652558     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165347     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720956
          Ti     5  22   2  p  3/2     -31.297967     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395183     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709343
          Ti     5  22   3  p  3/2      -1.661049     6    18    core     -

          V      6  23   1  s  1/2    -392.060244     2     2    core     -
          V      6  23   2  s  1/2     -43.015897     2     4    core     -
          V      6  23   2  p  1/2     -36.140208
          V      6  23   2  p  3/2     -35.619915     6    10    core     -
          V      6  23   3  s  1/2      -3.957692     2    12    core     -
          V      6  23   3  p  1/2      -2.100205
          V      6  23   3  p  3/2      -2.038620     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223303     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066658     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755071
          Cr     7  24   2  p  3/2     -40.121463     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504415     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473454
          Cr     7  24   3  p  3/2      -2.396662     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38656513      -345271.300    -0.997
   1   1s1/2  1/2  -1   2    -109.38653660       345271.339     0.997
                                                      0.038    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090974       -23335.460    -1.000
   1   2s1/2  1/2  -1   3      -6.75087927        23335.440     1.000
                                                     -0.020     0.000

   1   2p3/2 -3/2  -2  18      -3.96163919        -3543.493    -1.000
   1   2p3/2 -1/2  -2   4      -3.96162689        -1182.295    -0.332
   1   2p1/2 -1/2   1   5      -3.99393313        -6003.416     0.332
   1   2p3/2  1/2  -2   3      -3.96161459         1180.038     0.334
   1   2p1/2  1/2   1   3      -3.99394544         6005.671    -0.334
   1   2p3/2  3/2  -2   3      -3.96160230         3543.494     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61387673     -1761356.532    -0.992
   2   1s1/2  1/2  -1   2    -355.61385661      1761356.663     0.992
                                                      0.131    -0.000

   2   2s1/2 -1/2  -1   8     -38.12392460      -154129.287    -0.999
   2   2s1/2  1/2  -1   3     -38.12318340       154133.250     0.999
                                                      3.963    -0.000

   2   2p3/2 -3/2  -2  10     -31.25680003       -25846.471    -0.998
   2   2p3/2 -1/2  -2   3     -31.25660196        -8625.752    -0.332
   2   2p1/2 -1/2   1   5     -31.67941340       -45058.883     0.331
   2   2p3/2  1/2  -2   3     -31.25640407         8605.494     0.334
   2   2p1/2  1/2   1   3     -31.67960755        45078.462    -0.333
   2   2p3/2  3/2  -2   3     -31.25620636        25847.142     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36260899       -21216.483    -1.000
   2   3s1/2  1/2  -1   3      -3.36040815        21216.090     1.000
                                                     -0.393     0.000

   2   3p3/2 -3/2  -2  14      -1.63096169        -2965.183    -1.000
   2   3p3/2 -1/2  -2   4      -1.63021061        -1028.763    -0.292
   2   3p1/2 -1/2   1   5      -1.67759580        -5144.604     0.292
   2   3p3/2  1/2  -2   4      -1.62948262          952.992     0.373
   2   3p1/2  1/2   1   4      -1.67832456         5220.456    -0.373
   2   3p3/2  3/2  -2   3      -1.62877574         2965.080     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      3.672
                                      (S)             3.701
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001924

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02626453     -2023733.913    -0.991
   3   1s1/2  1/2  -1   2    -392.02624097      2023734.232     0.991
                                                      0.319    -0.000

   3   2s1/2 -1/2  -1   7     -42.98195897      -180153.793    -0.998
   3   2s1/2  1/2  -1   3     -42.97995620       180164.753     0.998
                                                     10.960    -0.000

   3   2p3/2 -3/2  -2   9     -35.58589054       -30275.478    -0.998
   3   2p3/2 -1/2  -2   3     -35.58536217       -10117.964    -0.330
   3   2p1/2 -1/2   1   5     -36.10514050       -52989.122     0.329
   3   2p3/2  1/2  -2   3     -35.58483484        10066.535     0.335
   3   2p1/2  1/2   1   3     -36.10565697        53038.674    -0.334
   3   2p3/2  3/2  -2   3     -35.58430856        30277.331     0.998
                                                     -0.024    -0.000

   3   3s1/2 -1/2  -1  10      -3.93050683       -25386.214    -1.000
   3   3s1/2  1/2  -1   3      -3.92528241        25382.905     1.000
                                                     -3.309     0.000

   3   3p3/2 -3/2  -2  14      -2.01307250        -3598.719    -1.000
   3   3p3/2 -1/2  -2   4      -2.01126831        -1294.203    -0.256
   3   3p1/2 -1/2   1   5      -2.07116414        -6225.479     0.256
   3   3p3/2  1/2  -2   4      -2.00956704         1125.111     0.404
   3   3p1/2  1/2   1   4      -2.07287029         6395.320    -0.404
   3   3p3/2  3/2  -2   3      -2.00795286         3597.950     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      7.925
                                      (S)             7.969
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001652

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20373478     -2312159.842    -0.990
   4   1s1/2  1/2  -1   2    -430.20370113      2312160.232     0.990
                                                      0.390    -0.000

   4   2s1/2 -1/2  -1   7     -48.04952309      -209105.058    -0.998
   4   2s1/2  1/2  -1   3     -48.04748798       209116.232     0.998
                                                     11.174    -0.000

   4   2p3/2 -3/2  -2   9     -40.10401292       -35185.899    -0.998
   4   2p3/2 -1/2  -2   3     -40.10347760       -11753.925    -0.330
   4   2p1/2 -1/2   1   5     -40.73654956       -61859.615     0.329
   4   2p3/2  1/2  -2   3     -40.10294317        11704.155     0.335
   4   2p1/2  1/2   1   3     -40.73707243        61907.470    -0.334
   4   2p3/2  3/2  -2   3     -40.10240962        35187.786     0.998
                                                     -0.028    -0.000

   4   3s1/2 -1/2  -1  11      -4.49008854       -29940.716    -1.000
   4   3s1/2  1/2  -1   3      -4.48525804        29936.343     1.000
                                                     -4.374     0.000

   4   3p3/2 -3/2  -2  14      -2.38313255        -4284.509    -1.000
   4   3p3/2 -1/2  -2   4      -2.38149499        -1508.868    -0.277
   4   3p1/2 -1/2   1   5      -2.45674995        -7480.327     0.277
   4   3p3/2  1/2  -2   4      -2.37992600         1360.451     0.386
   4   3p1/2  1/2   1   4      -2.45832523         7629.718    -0.386
   4   3p3/2  3/2  -2   3      -2.37841765         4283.531     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      7.157
                                      (S)             7.190
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000646

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65256461     -1761353.911    -0.992
   5   1s1/2  1/2  -1   2    -355.65255054      1761353.991     0.992
                                                      0.080    -0.000

   5   2s1/2 -1/2  -1   8     -38.16543325      -154128.656    -0.999
   5   2s1/2  1/2  -1   3     -38.16526119       154129.540     0.999
                                                      0.885    -0.000

   5   2p3/2 -3/2  -2  10     -31.29803760       -25845.840    -0.998
   5   2p3/2 -1/2  -2   3     -31.29799028        -8617.728    -0.332
   5   2p1/2 -1/2   1   5     -31.72093295       -45064.758     0.332
   5   2p3/2  1/2  -2   3     -31.29794297         8612.883     0.333
   5   2p1/2  1/2   1   3     -31.72097946        45069.454    -0.332
   5   2p3/2  3/2  -2   2     -31.29789566        25845.988     0.998
                                                     -0.001    -0.000

   5   3s1/2 -1/2  -1  11      -3.39544575       -21263.358    -1.000
   5   3s1/2  1/2  -1   3      -3.39492102        21263.350     1.000
                                                     -0.008    -0.000

   5   3p3/2 -3/2  -2  15      -1.66131439        -2976.106    -1.000
   5   3p3/2 -1/2  -2   4      -1.66113624        -1001.360    -0.323
   5   3p1/2 -1/2   1   5      -1.70925603        -5194.422     0.323
   5   3p3/2  1/2  -2   3      -1.66095941          983.009     0.343
   5   3p1/2  1/2   1   3      -1.70943282         5212.751    -0.343
   5   3p3/2  3/2  -2   3      -1.66078385         2976.122     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.950
                                      (S)             0.957
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000545

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06024794     -2023734.279    -0.991
   6   1s1/2  1/2  -1   2    -392.06024040      2023734.376     0.991
                                                      0.097    -0.000

   6   2s1/2 -1/2  -1   7     -43.01611344      -180157.706    -0.998
   6   2s1/2  1/2  -1   3     -43.01568092       180160.090     0.998
                                                      2.384    -0.000

   6   2p3/2 -3/2  -2   9     -35.62008677       -30275.930    -0.998
   6   2p3/2 -1/2  -2   3     -35.61997243       -10097.622    -0.332
   6   2p1/2 -1/2   1   5     -36.14015178       -53008.142     0.331
   6   2p3/2  1/2  -2   3     -35.61985815        10086.476     0.333
   6   2p1/2  1/2   1   3     -36.14026373        53018.882    -0.332
   6   2p3/2  3/2  -2   3     -35.61974391        30276.331     0.998
                                                     -0.005    -0.000

   6   3s1/2 -1/2  -1  10      -3.95825970       -25419.517    -1.000
   6   3s1/2  1/2  -1   3      -3.95712451        25418.766     1.000
                                                     -0.751     0.000

   6   3p3/2 -3/2  -2  14      -2.03917837        -3606.909    -1.000
   6   3p3/2 -1/2  -2   4      -2.03880169        -1221.139    -0.317
   6   3p1/2 -1/2   1   5      -2.10002308        -6316.109     0.317
   6   3p3/2  1/2  -2   3      -2.03842960         1184.387     0.349
   6   3p1/2  1/2   1   3      -2.10039615         6353.013    -0.349
   6   3p3/2  3/2  -2   3      -2.03806193         3606.754     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.721
                                      (S)             1.729
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000349

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22327572     -2312165.051    -0.990
   7   1s1/2  1/2  -1   2    -430.22333012      2312163.257     0.990
                                                     -1.794     0.000

   7   2s1/2 -1/2  -1   7     -48.06118644      -209142.698    -0.998
   7   2s1/2  1/2  -1   3     -48.07213095       209081.771     0.998
                                                    -60.927     0.000

   7   2p3/2 -3/2  -2   9     -40.11717629       -35192.437    -0.998
   7   2p3/2 -1/2  -2   4     -40.12000910       -11598.674    -0.344
   7   2p1/2 -1/2   1   5     -40.75649391       -62009.634     0.343
   7   2p3/2  1/2  -2   3     -40.12286675        11864.815     0.321
   7   2p1/2  1/2   1   3     -40.75369950        61753.938    -0.320
   7   2p3/2  3/2  -2   3     -40.12574991        35182.147     0.998
                                                      0.156     0.000

   7   3s1/2 -1/2  -1  11      -4.49159428       -29940.202    -1.000
   7   3s1/2  1/2  -1   3      -4.51723610        29966.871     1.000
                                                     26.668    -0.000

   7   3p3/2 -3/2  -2  14      -2.38420568        -4285.183    -1.000
   7   3p3/2 -1/2  -2   4      -2.39091294        -1199.418    -0.572
   7   3p1/2 -1/2   1   5      -2.47922328        -7801.718     0.572
   7   3p3/2  1/2  -2   4      -2.39884825         2010.375     0.009
   7   3p1/2  1/2   1   4      -2.47124958         6984.730    -0.009
   7   3p3/2  3/2  -2   3      -2.40911894         4291.215     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -35.895
                                      (S)           -36.052
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002190


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360365551
                  INT       -0.0360365551     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001067772
                  INT       -0.0001067772     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000191782
                  INT        0.0000191782     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038435018
                  INT       -0.0038435018     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062829703
                  INT       -0.0062829703     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000062444
                  INT        0.0000062444     RAT   1.0000000000
 IT   3  charge   DNS        0.0115342732
                  INT        0.0115342732     RAT   1.0000000000
 IT   3  spin     DNS       -0.0077530038
                  INT       -0.0077530038     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001378507
                  INT        0.0001378507     RAT   1.0000000000
 IT   4  charge   DNS        0.0120236313
                  INT        0.0120236313     RAT   1.0000000000
 IT   4  spin     DNS       -0.0058942408
                  INT       -0.0058942408     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000159108
                  INT        0.0000159108     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631987719
                  INT       -0.0631987719     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014206478
                  INT       -0.0014206478     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000587243
                  INT       -0.0000587243     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677575559
                  INT       -0.0677575559     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000268851
                  INT       -0.0000268851     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002720906
                  INT       -0.0002720906     RAT   1.0000000000
 IT   7  charge   DNS       -0.0589050374
                  INT       -0.0589050374     RAT   1.0000000000
 IT   7  spin     DNS        0.0112202452
                  INT        0.0112202452     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014385237
                  INT       -0.0014385237     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199016365
 <SCF>:     TOTDOSEF    25.4129122319  TOTDOSEFX   25.4129122319

 <CHRDNS>:  TOTNOS       9.0199016365  DQ          -0.0000983635
 <CHRDNS>:  TOTDOS      25.4129122319  TOTDOSX     25.4129122319


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00009836 els.
 E_F CORRECTION      0.00000387
 NEW FERMI ENERGY    0.70181751


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0059  -0.0007  -0.00000  0.00000    -2.16 s      0.02
  p    1.2492   1.5299    0.0814  -0.0016   0.00096 -0.00003    -0.00 ns     0.00
  d    1.3161   0.3134    0.1036   0.0017  -0.00193 -0.00001    -0.02 cor    0.02
  f    0.3629   0.0597    0.0229   0.0010  -0.00044  0.00002   -0.01
 sum   3.0113   2.9559    0.2138   0.0003  -0.00141 -0.00002    -2.19 v+c   -2.17
 E_band         1.28350274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0062  -0.0011  -0.00000  0.00000    -5.95 s      3.70
  p    1.9617   0.6503    0.0520  -0.0025  -0.00028 -0.00008    -0.07 ns    -0.03
  d   16.3976   2.6146   -1.2363  -0.0374   0.09136 -0.00007     0.09 cor    3.67
  f    0.3546   0.0667    0.0215   0.0009  -0.00021  0.00003   -0.01
 sum  18.8202   3.8939   -1.1566  -0.0401   0.09087 -0.00011    -5.94 v+c   -2.27
 E_band         2.24088950 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0063  -0.0016  -0.00000  0.00000    -8.70 s      7.97
  p    1.8117   0.7176    0.0641  -0.0032  -0.00010 -0.00006    -0.04 ns    -0.04
  d   13.8813   3.5962   -0.0348  -0.0825   0.01903  0.00123     0.63 cor    7.93
  f    0.3444   0.0635    0.0211   0.0009  -0.00021  0.00003   -0.01
 sum  16.1401   4.9839    0.0568  -0.0864   0.01871  0.00120    -8.13 v+c   -0.20
 E_band         2.88503537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0063  -0.0015  -0.00000  0.00000    -8.07 s      7.19
  p    1.7558   0.7619    0.0681  -0.0029  -0.00002 -0.00006    -0.03 ns    -0.03
  d   11.6826   4.5953    0.5111  -0.0848   0.00287  0.00076     0.65 cor    7.16
  f    0.3332   0.0606    0.0208   0.0009  -0.00019  0.00003   -0.01
 sum  13.8736   6.0596    0.6063  -0.0882   0.00267  0.00073    -7.47 v+c   -0.31
 E_band         3.50657396 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0180  -0.0004  -0.00000  0.00000    -1.42 s      0.96
  p    1.4001   0.7388    0.0651  -0.0023  -0.00133  0.00000     0.02 ns    -0.01
  d    9.9826   2.5882    0.6328  -0.0054  -0.02771 -0.00011    -0.00 cor    0.95
  f    0.2868   0.0697    0.0079  -0.0006   0.00006 -0.00001    0.01
 sum  11.8551   3.9449    0.7238  -0.0086  -0.02898 -0.00012    -1.40 v+c   -0.45
 E_band         2.14775028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0186  -0.0004  -0.00000  0.00000    -1.53 s      1.73
  p    1.3522   0.7949    0.0676  -0.0022  -0.00130  0.00000     0.02 ns    -0.01
  d   15.6691   3.5845    1.0559  -0.0022  -0.03307 -0.00055    -0.15 cor    1.72
  f    0.2751   0.0666    0.0073  -0.0006   0.00005 -0.00001    0.01
 sum  17.4874   5.0345    1.1494  -0.0054  -0.03433 -0.00055    -1.65 v+c    0.07
 E_band         2.78755494 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0193   0.0034  -0.00000 -0.00000    20.05 s    -36.05
  p    1.3512   0.8249    0.0656   0.0034  -0.00126 -0.00004    -0.09 ns     0.16
  d   22.5348   4.6092    2.6005   0.3724   0.12678 -0.00649    -4.10 cor  -35.89
  f    0.2639   0.0637    0.0074  -0.0004   0.00005 -0.00001   -0.01
 sum  24.3484   6.1142    2.6928   0.3789   0.12557 -0.00654    15.85 v+c  -20.04
 E_band         3.43980052 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4129   9.0200             0.0388           -0.00129
 E_band         4.88228017 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955873293243314     
 <SCF>:   QEL    21.893913150859351     
 <SCF>:   QEL    22.983870601566693     
 <SCF>:   QEL    24.059590478867079     
 <SCF>:   QEL    21.944912950359132     
 <SCF>:   QEL    23.034518839972602     
 <SCF>:   QEL    24.114177814367210     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95587  -0.04413   0.00000    1  -0.01073   0.00751
       2   721  22  21.89391  -0.10609  -0.00000    1  -0.01073   0.00751
       3   721  23  22.98387  -0.01613  -0.00000    1  -0.01073   0.00751
       4   721  24  24.05959   0.05959   0.00000    1  -0.01073   0.00751
       5   721  22  21.94491  -0.05509   0.00000    2   0.01073  -0.00751
       6   721  23  23.03452   0.03452  -0.00000    2   0.01073  -0.00751
       7   721  24  24.11418   0.11418  -0.00000    2   0.01073  -0.00751

     total energy       -3094.24298096

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  6.3407D-04     B =  6.1920D-04
     rms-error for type  2:  V =  1.5895D-03     B =  8.0374D-04
     rms-error for type  3:  V =  4.8821D-04     B =  4.5264D-04
     rms-error for type  4:  V =  4.9528D-04     B =  1.5342D-03
     rms-error for type  5:  V =  1.6127D-04     B =  1.1576D-03
     rms-error for type  6:  V =  3.9076D-04     B =  3.0589D-03
     rms-error for type  7:  V =  1.0276D-03     B =  2.0500D-03
     iter.  35     average:  V =  1.5895D-03     B =  3.0589D-03

     execution time for last iteration        14.681 sec


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


 *******************************************************************************
  35 ERR 0.159E-02 0.306E-02 EF  0.70182  0.00000 D  25.413 M   0.0388  -0.0013
     ETOT      -3094.24298096    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386537     2     2    core     -
          Al     1  13   2  s  1/2      -6.750872     2     4    core     -
          Al     1  13   2  p  1/2      -3.993920
          Al     1  13   2  p  3/2      -3.961601     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613802     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123550     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679500
          Ti     2  22   2  p  3/2     -31.256493     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361515     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677943
          Ti     2  22   3  p  3/2      -1.629874     6    18    core     -

          V      3  23   1  s  1/2    -392.026110     2     2    core     -
          V      3  23   2  s  1/2     -42.980899     2     4    core     -
          V      3  23   2  p  1/2     -36.105329
          V      3  23   2  p  3/2     -35.585032     6    10    core     -
          V      3  23   3  s  1/2      -3.927888     2    12    core     -
          V      3  23   3  p  1/2      -2.071916
          V      3  23   3  p  3/2      -2.010506     6    18    core     -

          Cr     4  24   1  s  1/2    -430.203508     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048429     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736717
          Cr     4  24   2  p  3/2     -40.103120     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457466
          Cr     4  24   3  p  3/2      -2.380768     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652521     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165345     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720951
          Ti     5  22   2  p  3/2     -31.297962     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395181     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709340
          Ti     5  22   3  p  3/2      -1.661046     6    18    core     -

          V      6  23   1  s  1/2    -392.060174     2     2    core     -
          V      6  23   2  s  1/2     -43.015875     2     4    core     -
          V      6  23   2  p  1/2     -36.140180
          V      6  23   2  p  3/2     -35.619889     6    10    core     -
          V      6  23   3  s  1/2      -3.957687     2    12    core     -
          V      6  23   3  p  1/2      -2.100200
          V      6  23   3  p  3/2      -2.038615     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223164     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066624     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755024
          Cr     7  24   2  p  3/2     -40.121417     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504408     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473446
          Cr     7  24   3  p  3/2      -2.396654     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38655097      -345271.270    -0.997
   1   1s1/2  1/2  -1   2    -109.38652344       345271.304     0.997
                                                      0.035    -0.000

   1   2s1/2 -1/2  -1  12      -6.75088668       -23335.478    -1.000
   1   2s1/2  1/2  -1   3      -6.75085755        23335.457     1.000
                                                     -0.021     0.000

   1   2p3/2 -3/2  -2  18      -3.96161885        -3543.497    -1.000
   1   2p3/2 -1/2  -2   4      -3.96160712        -1182.242    -0.332
   1   2p1/2 -1/2   1   5      -3.99391398        -6003.475     0.332
   1   2p3/2  1/2  -2   3      -3.96159540         1180.092     0.334
   1   2p1/2  1/2   1   3      -3.99392571         6005.625    -0.334
   1   2p3/2  3/2  -2   3      -3.96158369         3543.497     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:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61381178     -1761356.437    -0.992
   2   1s1/2  1/2  -1   2    -355.61379225      1761356.566     0.992
                                                      0.129    -0.000

   2   2s1/2 -1/2  -1   8     -38.12392050      -154129.183    -0.999
   2   2s1/2  1/2  -1   3     -38.12317934       154133.149     0.999
                                                      3.965    -0.000

   2   2p3/2 -3/2  -2  10     -31.25678974       -25846.447    -0.998
   2   2p3/2 -1/2  -2   3     -31.25659176        -8625.739    -0.332
   2   2p1/2 -1/2   1   5     -31.67940284       -45058.846     0.331
   2   2p3/2  1/2  -2   3     -31.25639396         8605.491     0.334
   2   2p1/2  1/2   1   3     -31.67959690        45078.415    -0.333
   2   2p3/2  3/2  -2   3     -31.25619634        25847.118     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36261560       -21216.537    -1.000
   2   3s1/2  1/2  -1   3      -3.36041537        21216.139     1.000
                                                     -0.398     0.000

   2   3p3/2 -3/2  -2  14      -1.63096616        -2965.195    -1.000
   2   3p3/2 -1/2  -2   4      -1.63021544        -1028.746    -0.292
   2   3p1/2 -1/2   1   5      -1.67760111        -5144.641     0.292
   2   3p3/2  1/2  -2   4      -1.62948780          953.011     0.373
   2   3p1/2  1/2   1   4      -1.67832953         5220.460    -0.373
   2   3p3/2  3/2  -2   3      -1.62878124         2965.090     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.668
                                      (S)             3.697
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001915

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02612196     -2023733.785    -0.991
   3   1s1/2  1/2  -1   2    -392.02609887      2023734.103     0.991
                                                      0.319    -0.000

   3   2s1/2 -1/2  -1   7     -42.98190508      -180153.593    -0.998
   3   2s1/2  1/2  -1   3     -42.97989281       180164.608     0.998
                                                     11.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.58582629       -30275.435    -0.998
   3   2p3/2 -1/2  -2   3     -35.58529548       -10118.071    -0.330
   3   2p1/2 -1/2   1   5     -36.10507069       -52988.940     0.329
   3   2p3/2  1/2  -2   3     -35.58476573        10066.405     0.335
   3   2p1/2  1/2   1   3     -36.10558954        53038.720    -0.334
   3   2p3/2  3/2  -2   3     -35.58423703        30277.297     0.998
                                                     -0.024    -0.000

   3   3s1/2 -1/2  -1  10      -3.93051236       -25386.192    -1.000
   3   3s1/2  1/2  -1   3      -3.92526390        25382.861     1.000
                                                     -3.330     0.000

   3   3p3/2 -3/2  -2  14      -2.01307786        -3598.715    -1.000
   3   3p3/2 -1/2  -2   4      -2.01126507        -1294.678    -0.256
   3   3p1/2 -1/2   1   5      -2.07115483        -6224.988     0.256
   3   3p3/2  1/2  -2   4      -2.00955615         1124.816     0.405
   3   3p1/2  1/2   1   4      -2.07286866         6395.603    -0.404
   3   3p3/2  3/2  -2   3      -2.00793508         3597.941     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      7.958
                                      (S)             8.002
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001655

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20352484     -2312159.634    -0.990
   4   1s1/2  1/2  -1   2    -430.20349130      2312160.050     0.990
                                                      0.416    -0.000

   4   2s1/2 -1/2  -1   7     -48.04953914      -209104.257    -0.998
   4   2s1/2  1/2  -1   3     -48.04731962       209116.469     0.998
                                                     12.212    -0.000

   4   2p3/2 -3/2  -2   9     -40.10399324       -35185.748    -0.998
   4   2p3/2 -1/2  -2   3     -40.10340976       -11756.156    -0.330
   4   2p1/2 -1/2   1   5     -40.73643330       -61857.340     0.329
   4   2p3/2  1/2  -2   3     -40.10282733        11701.916     0.335
   4   2p1/2  1/2   1   3     -40.73700309        61909.487    -0.334
   4   2p3/2  3/2  -2   3     -40.10224595        35187.809     0.998
                                                     -0.031    -0.000

   4   3s1/2 -1/2  -1  11      -4.49029609       -29940.939    -1.000
   4   3s1/2  1/2  -1   3      -4.48503674        29936.070     1.000
                                                     -4.869     0.000

   4   3p3/2 -3/2  -2  14      -2.38333323        -4284.558    -1.000
   4   3p3/2 -1/2  -2   4      -2.38154504        -1516.644    -0.272
   4   3p1/2 -1/2   1   5      -2.45668566        -7472.481     0.272
   4   3p3/2  1/2  -2   4      -2.37983845         1355.110     0.391
   4   3p1/2  1/2   1   4      -2.45839926         7635.100    -0.390
   4   3p3/2  3/2  -2   3      -2.37820323         4283.469     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      7.724
                                      (S)             7.759
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000691

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65252805     -1761353.845    -0.992
   5   1s1/2  1/2  -1   2    -355.65251388      1761353.924     0.992
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1   8     -38.16542092      -154128.659    -0.999
   5   2s1/2  1/2  -1   3     -38.16526989       154129.427     0.999
                                                      0.768    -0.000

   5   2p3/2 -3/2  -2  10     -31.29802438       -25845.837    -0.998
   5   2p3/2 -1/2  -2   3     -31.29798258        -8617.441    -0.333
   5   2p1/2 -1/2   1   5     -31.72093046       -45065.008     0.332
   5   2p3/2  1/2  -2   3     -31.29794078         8613.161     0.333
   5   2p1/2  1/2   1   3     -31.72097156        45069.159    -0.332
   5   2p3/2  3/2  -2   2     -31.29789900        25845.965     0.998
                                                     -0.001    -0.000

   5   3s1/2 -1/2  -1  11      -3.39541249       -21263.388    -1.000
   5   3s1/2  1/2  -1   3      -3.39494977        21263.396     1.000
                                                      0.008    -0.000

   5   3p3/2 -3/2  -2  15      -1.66128078        -2976.110    -1.000
   5   3p3/2 -1/2  -2   4      -1.66112336        -1000.269    -0.325
   5   3p1/2 -1/2   1   5      -1.70926314        -5195.528     0.324
   5   3p3/2  1/2  -2   3      -1.66096697          984.040     0.342
   5   3p1/2  1/2   1   3      -1.70941946         5211.731    -0.342
   5   3p3/2  3/2  -2   3      -1.66081157         2976.130     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      0.849
                                      (S)             0.856
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000505

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.06017748     -2023734.198    -0.991
   6   1s1/2  1/2  -1   2    -392.06017027      2023734.284     0.991
                                                      0.086    -0.000

   6   2s1/2 -1/2  -1   7     -43.01605283      -180157.827    -0.998
   6   2s1/2  1/2  -1   3     -43.01569777       180159.784     0.998
                                                      1.957    -0.000

   6   2p3/2 -3/2  -2   9     -35.62002948       -30275.946    -0.998
   6   2p3/2 -1/2  -2   3     -35.61993547       -10096.623    -0.332
   6   2p1/2 -1/2   1   5     -36.14013449       -53009.061     0.331
   6   2p3/2  1/2  -2   3     -35.61984151        10087.458     0.333
   6   2p1/2  1/2   1   3     -36.14022655        53017.893    -0.332
   6   2p3/2  3/2  -2   3     -35.61974757        30276.274     0.998
                                                     -0.004    -0.000

   6   3s1/2 -1/2  -1  10      -3.95815479       -25419.464    -1.000
   6   3s1/2  1/2  -1   3      -3.95722014        25418.851     1.000
                                                     -0.614     0.000

   6   3p3/2 -3/2  -2  14      -2.03907541        -3606.894    -1.000
   6   3p3/2 -1/2  -2   4      -2.03876556        -1217.755    -0.320
   6   3p1/2 -1/2   1   5      -2.10004953        -6319.513     0.320
   6   3p3/2  1/2  -2   3      -2.03845881         1187.461     0.346
   6   3p1/2  1/2   1   3      -2.10035706         6349.927    -0.346
   6   3p3/2  3/2  -2   3      -2.03815509         3606.772     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.423
                                      (S)             1.430
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000302

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22313608     -2312164.892    -0.990
   7   1s1/2  1/2  -1   2    -430.22319143      2312163.092     0.990
                                                     -1.800     0.000

   7   2s1/2 -1/2  -1   7     -48.06113803      -209142.568    -0.998
   7   2s1/2  1/2  -1   3     -48.07211119       209081.490     0.998
                                                    -61.078     0.000

   7   2p3/2 -3/2  -2   9     -40.11711908       -35192.402    -0.998
   7   2p3/2 -1/2  -2   4     -40.11995936       -11598.318    -0.344
   7   2p1/2 -1/2   1   5     -40.75645098       -62009.877     0.343
   7   2p3/2  1/2  -2   3     -40.12282460        11865.167     0.321
   7   2p1/2  1/2   1   3     -40.75364913        61753.499    -0.320
   7   2p3/2  3/2  -2   3     -40.12571549        35182.087     0.998
                                                      0.156     0.000

   7   3s1/2 -1/2  -1  11      -4.49155321       -29940.246    -1.000
   7   3s1/2  1/2  -1   3      -4.51726422        29966.951     1.000
                                                     26.705    -0.000

   7   3p3/2 -3/2  -2  14      -2.38416363        -4285.189    -1.000
   7   3p3/2 -1/2  -2   4      -2.39088547        -1199.157    -0.573
   7   3p1/2 -1/2   1   5      -2.47923514        -7802.004     0.573
   7   3p3/2  1/2  -2   4      -2.39884062         2012.458     0.008
   7   3p1/2  1/2   1   4      -2.47124154         6982.664    -0.008
   7   3p3/2  3/2  -2   3      -2.40914518         4291.229     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -36.015
                                      (S)           -36.172
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002198


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360353629
                  INT       -0.0360353629     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001048194
                  INT       -0.0001048194     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000193415
                  INT        0.0000193415     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038325362
                  INT       -0.0038325362     RAT   1.0000000000
 IT   2  spin     DNS       -0.0063361912
                  INT       -0.0063361912     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000075095
                  INT        0.0000075095     RAT   1.0000000000
 IT   3  charge   DNS        0.0115452243
                  INT        0.0115452243     RAT   1.0000000000
 IT   3  spin     DNS       -0.0078362531
                  INT       -0.0078362531     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001398066
                  INT        0.0001398066     RAT   1.0000000000
 IT   4  charge   DNS        0.0120149164
                  INT        0.0120149164     RAT   1.0000000000
 IT   4  spin     DNS       -0.0059257266
                  INT       -0.0059257266     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000128581
                  INT        0.0000128581     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631981993
                  INT       -0.0631981993     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014133988
                  INT       -0.0014133988     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000583500
                  INT       -0.0000583500     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677505089
                  INT       -0.0677505089     RAT   1.0000000000
 IT   6  spin     DNS        0.0000337958
                  INT        0.0000337958     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002776814
                  INT       -0.0002776814     RAT   1.0000000000
 IT   7  charge   DNS       -0.0588750700
                  INT       -0.0588750700     RAT   1.0000000000
 IT   7  spin     DNS        0.0113438125
                  INT        0.0113438125     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014463562
                  INT       -0.0014463562     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199657308
 <SCF>:     TOTDOSEF    25.4113391925  TOTDOSEFX   25.4113391925

 <CHRDNS>:  TOTNOS       9.0199657308  DQ          -0.0000342692
 <CHRDNS>:  TOTDOS      25.4113391925  TOTDOSX     25.4113391925


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003427 els.
 E_F CORRECTION      0.00000135
 NEW FERMI ENERGY    0.70181886


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0059  -0.0008  -0.00000  0.00000    -2.19 s      0.01
  p    1.2491   1.5300    0.0823  -0.0016   0.00096 -0.00003    -0.01 ns     0.00
  d    1.3161   0.3135    0.1049   0.0017  -0.00191 -0.00001    -0.02 cor    0.01
  f    0.3629   0.0597    0.0232   0.0011  -0.00043  0.00002   -0.01
 sum   3.0111   2.9559    0.2163   0.0004  -0.00139 -0.00002    -2.22 v+c   -2.21
 E_band         1.28351090 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0063  -0.0011  -0.00000  0.00000    -5.93 s      3.70
  p    1.9617   0.6503    0.0533  -0.0024  -0.00030 -0.00008    -0.08 ns    -0.03
  d   16.4013   2.6146   -1.2543  -0.0375   0.09203 -0.00007     0.09 cor    3.67
  f    0.3546   0.0667    0.0218   0.0009  -0.00020  0.00003   -0.01
 sum  18.8238   3.8939   -1.1730  -0.0401   0.09152 -0.00012    -5.92 v+c   -2.26
 E_band         2.24091147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0063  -0.0016  -0.00000  0.00000    -8.72 s      8.00
  p    1.8117   0.7176    0.0654  -0.0031  -0.00012 -0.00006    -0.04 ns    -0.04
  d   13.8809   3.5962   -0.0397  -0.0831   0.01881  0.00124     0.63 cor    7.96
  f    0.3443   0.0635    0.0214   0.0009  -0.00020  0.00003   -0.01
 sum  16.1396   4.9839    0.0535  -0.0869   0.01848  0.00121    -8.14 v+c   -0.19
 E_band         2.88505810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0063  -0.0015  -0.00000  0.00000    -8.40 s      7.76
  p    1.7557   0.7619    0.0695  -0.0029  -0.00004 -0.00006    -0.03 ns    -0.04
  d   11.6805   4.5953    0.5282  -0.0893   0.00159  0.00080     0.68 cor    7.72
  f    0.3332   0.0606    0.0210   0.0009  -0.00018  0.00003   -0.01
 sum  13.8714   6.0596    0.6251  -0.0928   0.00137  0.00077    -7.77 v+c   -0.05
 E_band         3.50656647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0182  -0.0003  -0.00000  0.00000    -1.33 s      0.86
  p    1.4001   0.7388    0.0663  -0.0023  -0.00135  0.00000     0.02 ns    -0.01
  d    9.9826   2.5882    0.6441  -0.0048  -0.02833 -0.00011    -0.01 cor    0.85
  f    0.2867   0.0697    0.0081  -0.0006   0.00007 -0.00001    0.01
 sum  11.8551   3.9449    0.7367  -0.0080  -0.02961 -0.00012    -1.30 v+c   -0.45
 E_band         2.14774880 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0188  -0.0003  -0.00000  0.00000    -1.30 s      1.43
  p    1.3521   0.7949    0.0687  -0.0022  -0.00133  0.00000     0.02 ns    -0.01
  d   15.6695   3.5845    1.0780   0.0003  -0.03386 -0.00060    -0.18 cor    1.42
  f    0.2751   0.0666    0.0075  -0.0006   0.00007 -0.00001    0.01
 sum  17.4878   5.0345    1.1730  -0.0028  -0.03512 -0.00061    -1.45 v+c   -0.03
 E_band         2.78756823 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0195   0.0035  -0.00000 -0.00000    20.18 s    -36.17
  p    1.3512   0.8249    0.0668   0.0034  -0.00128 -0.00004    -0.09 ns     0.16
  d   22.5306   4.6092    2.6168   0.3742   0.12711 -0.00652    -4.12 cor  -36.01
  f    0.2639   0.0637    0.0075  -0.0004   0.00007 -0.00001   -0.01
 sum  24.3441   6.1142    2.7107   0.3807   0.12589 -0.00657    15.96 v+c  -20.06
 E_band         3.43980334 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4113   9.0200             0.0390           -0.00130
 E_band         4.88229109 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955881237569692     
 <SCF>:   QEL    21.893925988329624     
 <SCF>:   QEL    22.983881564005632     
 <SCF>:   QEL    24.059590751547798     
 <SCF>:   QEL    21.944900915634879     
 <SCF>:   QEL    23.034525387534863     
 <SCF>:   QEL    24.114165615674807     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412   0.00000    1  -0.01072   0.00751
       2   721  22  21.89393  -0.10607   0.00000    1  -0.01072   0.00751
       3   721  23  22.98388  -0.01612  -0.00000    1  -0.01072   0.00751
       4   721  24  24.05959   0.05959   0.00000    1  -0.01072   0.00751
       5   721  22  21.94490  -0.05510   0.00000    2   0.01072  -0.00751
       6   721  23  23.03453   0.03453   0.00000    2   0.01072  -0.00751
       7   721  24  24.11417   0.11417   0.00000    2   0.01072  -0.00751

     total energy       -3094.24298220

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  5.1648D-04     B =  5.6155D-04
     rms-error for type  2:  V =  1.4498D-03     B =  7.5178D-04
     rms-error for type  3:  V =  4.0914D-04     B =  3.8956D-04
     rms-error for type  4:  V =  4.5599D-04     B =  1.4022D-03
     rms-error for type  5:  V =  1.6176D-04     B =  1.0150D-03
     rms-error for type  6:  V =  2.3944D-04     B =  2.9278D-03
     rms-error for type  7:  V =  9.3132D-04     B =  2.0739D-03
     iter.  36     average:  V =  1.4498D-03     B =  2.9278D-03

     execution time for last iteration        14.681 sec


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


 *******************************************************************************
  36 ERR 0.145E-02 0.293E-02 EF  0.70182  0.00000 D  25.411 M   0.0390  -0.0013
     ETOT      -3094.24298220    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386449     2     2    core     -
          Al     1  13   2  s  1/2      -6.750791     2     4    core     -
          Al     1  13   2  p  1/2      -3.993851
          Al     1  13   2  p  3/2      -3.961532     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613298     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123452     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679356
          Ti     2  22   2  p  3/2     -31.256353     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361546     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677966
          Ti     2  22   3  p  3/2      -1.629896     6    18    core     -

          V      3  23   1  s  1/2    -392.025178     2     2    core     -
          V      3  23   2  s  1/2     -42.980498     2     4    core     -
          V      3  23   2  p  1/2     -36.104864
          V      3  23   2  p  3/2     -35.584571     6    10    core     -
          V      3  23   3  s  1/2      -3.927851     2    12    core     -
          V      3  23   3  p  1/2      -2.071881
          V      3  23   3  p  3/2      -2.010473     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202106     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047873     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736053
          Cr     4  24   2  p  3/2     -40.102464     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487626     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457426
          Cr     4  24   3  p  3/2      -2.380730     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652228     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297894     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395173     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709329
          Ti     5  22   3  p  3/2      -1.661034     6    18    core     -

          V      6  23   1  s  1/2    -392.059680     2     2    core     -
          V      6  23   2  s  1/2     -43.015705     2     4    core     -
          V      6  23   2  p  1/2     -36.139973
          V      6  23   2  p  3/2     -35.619684     6    10    core     -
          V      6  23   3  s  1/2      -3.957662     2    12    core     -
          V      6  23   3  p  1/2      -2.100174
          V      6  23   3  p  3/2      -2.038589     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222172     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066312     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754628
          Cr     7  24   2  p  3/2     -40.121027     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504368     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473399
          Cr     7  24   3  p  3/2      -2.396606     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38646146      -345271.063    -0.997
   1   1s1/2  1/2  -1   2    -109.38643682       345271.083     0.997
                                                      0.020    -0.000

   1   2s1/2 -1/2  -1  12      -6.75080370       -23335.550    -1.000
   1   2s1/2  1/2  -1   3      -6.75077870        23335.524     1.000
                                                     -0.026     0.000

   1   2p3/2 -3/2  -2  18      -3.96154708        -3543.509    -1.000
   1   2p3/2 -1/2  -2   4      -3.96153721        -1182.075    -0.332
   1   2p1/2 -1/2   1   5      -3.99384603        -6003.664     0.332
   1   2p3/2  1/2  -2   3      -3.96152735         1180.266     0.334
   1   2p1/2  1/2   1   3      -3.99385590         6005.475    -0.334
   1   2p3/2  3/2  -2   3      -3.96151750         3543.507     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    -355.61330704     -1761355.827    -0.992
   2   1s1/2  1/2  -1   2    -355.61328992      1761355.946     0.992
                                                      0.119    -0.000

   2   2s1/2 -1/2  -1   8     -38.12381962      -154128.476    -0.999
   2   2s1/2  1/2  -1   3     -38.12308348       154132.425     0.999
                                                      3.949    -0.000

   2   2p3/2 -3/2  -2  10     -31.25664692       -25846.281    -0.998
   2   2p3/2 -1/2  -2   3     -31.25645060        -8625.599    -0.332
   2   2p1/2 -1/2   1   5     -31.67926024       -45058.640     0.331
   2   2p3/2  1/2  -2   3     -31.25625445         8605.519     0.334
   2   2p1/2  1/2   1   3     -31.67945267        45078.043    -0.333
   2   2p3/2  3/2  -2   3     -31.25605848        25846.951     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36263742       -21216.745    -1.000
   2   3s1/2  1/2  -1   3      -3.36045550        21216.323     1.000
                                                     -0.422     0.000

   2   3p3/2 -3/2  -2  14      -1.63097789        -2965.242    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023436        -1028.362    -0.292
   2   3p1/2 -1/2   1   5      -1.67762663        -5145.107     0.292
   2   3p3/2  1/2  -2   4      -1.62951348          953.331     0.372
   2   3p1/2  1/2   1   4      -1.67834834         5220.231    -0.372
   2   3p3/2  3/2  -2   3      -1.62881329         2965.127     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.618
                                      (S)             3.647
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001857

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02518923     -2023732.993    -0.991
   3   1s1/2  1/2  -1   2    -392.02516772      2023733.309     0.991
                                                      0.316    -0.000

   3   2s1/2 -1/2  -1   7     -42.98152187      -180152.378    -0.998
   3   2s1/2  1/2  -1   3     -42.97947384       180163.595     0.998
                                                     11.217    -0.000

   3   2p3/2 -3/2  -2   9     -35.58537926       -30275.170    -0.998
   3   2p3/2 -1/2  -2   3     -35.58483927       -10118.438    -0.330
   3   2p1/2 -1/2   1   5     -36.10460076       -52988.078     0.329
   3   2p3/2  1/2  -2   3     -35.58430037        10065.880     0.335
   3   2p1/2  1/2   1   3     -36.10512855        53038.714    -0.334
   3   2p3/2  3/2  -2   3     -35.58376256        30277.067     0.998
                                                     -0.025    -0.000

   3   3s1/2 -1/2  -1  10      -3.93052016       -25385.935    -1.000
   3   3s1/2  1/2  -1   3      -3.92518243        25382.524     1.000
                                                     -3.411     0.000

   3   3p3/2 -3/2  -2  14      -2.01308710        -3598.666    -1.000
   3   3p3/2 -1/2  -2   4      -2.01124240        -1296.426    -0.254
   3   3p1/2 -1/2   1   5      -2.07110917        -6223.103     0.254
   3   3p3/2  1/2  -2   4      -2.00950520         1123.718     0.406
   3   3p1/2  1/2   1   4      -2.07285141         6396.588    -0.405
   3   3p3/2  3/2  -2   3      -2.00785867         3597.870     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      8.077
                                      (S)             8.122
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001662

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20212280     -2312158.370    -0.990
   4   1s1/2  1/2  -1   2    -430.20208947      2312158.891     0.990
                                                      0.521    -0.000

   4   2s1/2 -1/2  -1   7     -48.04934216      -209100.392    -0.998
   4   2s1/2  1/2  -1   3     -48.04640358       209116.651     0.998
                                                     16.259    -0.000

   4   2p3/2 -3/2  -2   9     -40.10361795       -35184.995    -0.998
   4   2p3/2 -1/2  -2   3     -40.10284651       -11764.815    -0.329
   4   2p1/2 -1/2   1   5     -40.73567824       -61848.171     0.328
   4   2p3/2  1/2  -2   3     -40.10207691        11693.147     0.336
   4   2p1/2  1/2   1   3     -40.73643101        61917.054    -0.335
   4   2p3/2  3/2  -2   3     -40.10130912        35187.739     0.998
                                                     -0.041    -0.000

   4   3s1/2 -1/2  -1  11      -4.49108973       -29941.583    -1.000
   4   3s1/2  1/2  -1   3      -4.48416263        29934.746     1.000
                                                     -6.838     0.000

   4   3p3/2 -3/2  -2  14      -2.38410152        -4284.707    -1.000
   4   3p3/2 -1/2  -2   4      -2.38171787        -1547.866    -0.252
   4   3p1/2 -1/2   1   5      -2.45643362        -7440.881     0.251
   4   3p3/2  1/2  -2   4      -2.37947796         1335.248     0.408
   4   3p1/2  1/2   1   4      -2.45868338         7655.030    -0.408
   4   3p3/2  3/2  -2   3      -2.37735857         4283.172     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      9.897
                                      (S)             9.942
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000860

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223594     -1761353.413    -0.992
   5   1s1/2  1/2  -1   2    -355.65222065      1761353.488     0.992
                                                      0.075    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532945      -154128.508    -0.999
   5   2s1/2  1/2  -1   2     -38.16527262       154128.751     0.999
                                                      0.242    -0.000

   5   2p3/2 -3/2  -2  10     -31.29791920       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790207        -8616.146    -0.333
   5   2p1/2 -1/2   1   5     -31.72087256       -45066.058     0.332
   5   2p3/2  1/2  -2   3     -31.29788493         8614.390     0.333
   5   2p1/2  1/2   1   3     -31.72088949        45067.775    -0.332
   5   2p3/2  3/2  -2   2     -31.29786780        25845.824     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526548       -21263.538    -1.000
   5   3s1/2  1/2  -1   3      -3.39508148        21263.620     1.000
                                                      0.081    -0.000

   5   3p3/2 -3/2  -2  15      -1.66113124        -2976.130    -1.000
   5   3p3/2 -1/2  -2   4      -1.66106655         -995.415    -0.330
   5   3p1/2 -1/2   1   5      -1.70929707        -5200.453     0.330
   5   3p3/2  1/2  -2   3      -1.66100202          988.724     0.337
   5   3p1/2  1/2   1   3      -1.70936138         5207.102    -0.337
   5   3p3/2  3/2  -2   3      -1.66093767         2976.171     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.395
                                      (S)             0.398
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000324

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968305     -2023733.676    -0.991
   6   1s1/2  1/2  -1   2    -392.05967645      2023733.712     0.991
                                                      0.036    -0.000

   6   2s1/2 -1/2  -1   7     -43.01569132      -180158.249    -0.998
   6   2s1/2  1/2  -1   2     -43.01571826       180158.094     0.998
                                                     -0.155     0.000

   6   2p3/2 -3/2  -2   9     -35.61967476       -30275.982    -0.998
   6   2p3/2 -1/2  -2   3     -35.61968088       -10091.691    -0.333
   6   2p1/2 -1/2   1   5     -36.13997611       -53013.515     0.332
   6   2p3/2  1/2  -2   3     -35.61968699        10092.287     0.333
   6   2p1/2  1/2   1   3     -36.13997018        53012.949    -0.332
   6   2p3/2  3/2  -2   2     -35.61969311        30275.953     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95763478       -25419.156    -1.000
   6   3s1/2  1/2  -1   3      -3.95768925        25419.228     1.000
                                                      0.073    -0.000

   6   3p3/2 -3/2  -2  14      -2.03856531        -3606.815    -1.000
   6   3p3/2 -1/2  -2   3      -2.03858089        -1201.507    -0.334
   6   3p1/2 -1/2   1   5      -2.10018158        -6335.840     0.334
   6   3p3/2  1/2  -2   3      -2.03859648         1203.050     0.333
   6   3p1/2  1/2   1   3      -2.10016576         6334.260    -0.332
   6   3p3/2  3/2  -2   3      -2.03861207         3606.853     1.000
                                                      0.000     0.000

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


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000067

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22214220     -2312163.894    -0.990
   7   1s1/2  1/2  -1   2    -430.22220167      2312162.053     0.990
                                                     -1.841     0.000

   7   2s1/2 -1/2  -1   7     -48.06072108      -209141.745    -0.998
   7   2s1/2  1/2  -1   3     -48.07190444       209079.533     0.998
                                                    -62.212     0.000

   7   2p3/2 -3/2  -2   9     -40.11664659       -35192.180    -0.998
   7   2p3/2 -1/2  -2   4     -40.11954123       -11595.738    -0.345
   7   2p1/2 -1/2   1   5     -40.75608313       -62011.697     0.344
   7   2p3/2  1/2  -2   3     -40.12246180        11867.743     0.320
   7   2p1/2  1/2   1   3     -40.75322713        61750.359    -0.319
   7   2p3/2  3/2  -2   3     -40.12540903        35181.673     0.998
                                                      0.159     0.000

   7   3s1/2 -1/2  -1  11      -4.49126111       -29940.248    -1.000
   7   3s1/2  1/2  -1   3      -4.51747476        29967.303     1.000
                                                     27.054    -0.000

   7   3p3/2 -3/2  -2  14      -2.38386953        -4285.176    -1.000
   7   3p3/2 -1/2  -2   4      -2.39069623        -1197.302    -0.577
   7   3p1/2 -1/2   1   5      -2.47933055        -7803.953     0.576
   7   3p3/2  1/2  -2   4      -2.39879435         2027.572     0.001
   7   3p1/2  1/2   1   4      -2.47119347         6967.566    -0.001
   7   3p3/2  3/2  -2   3      -2.40934477         4291.295     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -36.838
                                      (S)           -36.999
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002246


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360184570
                  INT       -0.0360184570     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001120700
                  INT       -0.0001120700     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000202375
                  INT        0.0000202375     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038094781
                  INT       -0.0038094781     RAT   1.0000000000
 IT   2  spin     DNS       -0.0065763509
                  INT       -0.0065763509     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000077873
                  INT        0.0000077873     RAT   1.0000000000
 IT   3  charge   DNS        0.0116231991
                  INT        0.0116231991     RAT   1.0000000000
 IT   3  spin     DNS       -0.0082807881
                  INT       -0.0082807881     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001491861
                  INT        0.0001491861     RAT   1.0000000000
 IT   4  charge   DNS        0.0120215273
                  INT        0.0120215273     RAT   1.0000000000
 IT   4  spin     DNS       -0.0061756680
                  INT       -0.0061756680     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000020166
                  INT        0.0000020166     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631616525
                  INT       -0.0631616525     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014459252
                  INT       -0.0014459252     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000568409
                  INT       -0.0000568409     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676654066
                  INT       -0.0676654066     RAT   1.0000000000
 IT   6  spin     DNS        0.0002196643
                  INT        0.0002196643     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003049461
                  INT       -0.0003049461     RAT   1.0000000000
 IT   7  charge   DNS       -0.0586590878
                  INT       -0.0586590878     RAT   1.0000000000
 IT   7  spin     DNS        0.0118424132
                  INT        0.0118424132     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014904976
                  INT       -0.0014904976     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199686141
 <SCF>:     TOTDOSEF    25.4087843082  TOTDOSEFX   25.4087843082

 <CHRDNS>:  TOTNOS       9.0199686141  DQ          -0.0000313859
 <CHRDNS>:  TOTDOS      25.4087843082  TOTDOSX     25.4087843082


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003139 els.
 E_F CORRECTION      0.00000124
 NEW FERMI ENERGY    0.70182010


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0527    0.0060  -0.0008  -0.00000  0.00000    -2.40 s     -0.01
  p    1.2491   1.5300    0.0863  -0.0014   0.00095 -0.00004    -0.01 ns     0.00
  d    1.3156   0.3135    0.1114   0.0019  -0.00184 -0.00001    -0.02 cor   -0.01
  f    0.3627   0.0597    0.0248   0.0012  -0.00039  0.00003   -0.02
 sum   3.0105   2.9559    0.2286   0.0009  -0.00128 -0.00002    -2.44 v+c   -2.45
 E_band         1.28355061 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1063   0.5623    0.0064  -0.0011  -0.00000  0.00000    -5.92 s      3.65
  p    1.9632   0.6502    0.0566  -0.0023  -0.00040 -0.00008    -0.08 ns    -0.03
  d   16.4335   2.6146   -1.3580  -0.0376   0.09634 -0.00010     0.09 cor    3.62
  f    0.3544   0.0667    0.0232   0.0010  -0.00016  0.00004   -0.01
 sum  18.8574   3.8938   -1.2718  -0.0400   0.09578 -0.00014    -5.93 v+c   -2.31
 E_band         2.24089206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0064  -0.0016  -0.00000  0.00000    -8.88 s      8.12
  p    1.8128   0.7175    0.0692  -0.0030  -0.00021 -0.00007    -0.05 ns    -0.04
  d   13.8908   3.5963   -0.0768  -0.0858   0.01879  0.00129     0.65 cor    8.08
  f    0.3442   0.0635    0.0229   0.0010  -0.00015  0.00004   -0.01
 sum  16.1506   4.9839    0.0217  -0.0894   0.01843  0.00126    -8.29 v+c   -0.21
 E_band         2.88514077 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6418    0.0065  -0.0017  -0.00000  0.00000    -9.77 s      9.94
  p    1.7566   0.7619    0.0738  -0.0031  -0.00013 -0.00007    -0.03 ns    -0.05
  d   11.6781   4.5953    0.5895  -0.1076  -0.00321  0.00096     0.82 cor    9.90
  f    0.3331   0.0606    0.0224   0.0010  -0.00013  0.00003   -0.01
 sum  13.8699   6.0597    0.6922  -0.1114  -0.00347  0.00093    -9.01 v+c    0.89
 E_band         3.50655782 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0192  -0.0003  -0.00000  0.00000    -0.96 s      0.40
  p    1.4009   0.7388    0.0705  -0.0022  -0.00146  0.00000     0.02 ns    -0.00
  d    9.9836   2.5881    0.6941  -0.0025  -0.03119 -0.00013    -0.02 cor    0.40
  f    0.2867   0.0697    0.0086  -0.0007   0.00013 -0.00001    0.01
 sum  11.8568   3.9449    0.7923  -0.0056  -0.03252 -0.00013    -0.94 v+c   -0.55
 E_band         2.14774276 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0198  -0.0002  -0.00000  0.00000    -0.30 s     -0.05
  p    1.3528   0.7950    0.0727  -0.0019  -0.00144  0.00000     0.02 ns     0.00
  d   15.6696   3.5845    1.1853   0.0121  -0.03786 -0.00086    -0.29 cor   -0.05
  f    0.2751   0.0666    0.0080  -0.0006   0.00012 -0.00001    0.01
 sum  17.4886   5.0345    1.2859   0.0093  -0.03918 -0.00087    -0.57 v+c   -0.61
 E_band         2.78761622 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0206   0.0036  -0.00000 -0.00000    20.80 s    -37.00
  p    1.3519   0.8249    0.0710   0.0035  -0.00140 -0.00004    -0.09 ns     0.16
  d   22.5051   4.6091    2.7130   0.3843   0.12847 -0.00670    -4.23 cor  -36.84
  f    0.2639   0.0637    0.0080  -0.0005   0.00012 -0.00001   -0.01
 sum  24.3192   6.1140    2.8125   0.3909   0.12719 -0.00675    16.46 v+c  -20.37
 E_band         3.43973781 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4088   9.0200             0.0406           -0.00137
 E_band         4.88232115 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955938346040462     
 <SCF>:   QEL    21.893801464909671     
 <SCF>:   QEL    22.983912849083577     
 <SCF>:   QEL    24.059650346134269     
 <SCF>:   QEL    21.944857425540285     
 <SCF>:   QEL    23.034547755624100     
 <SCF>:   QEL    24.114012235896087     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95594  -0.04406  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89380  -0.10620  -0.00000    1  -0.01067   0.00747
       3   721  23  22.98391  -0.01609  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05965   0.05965  -0.00000    1  -0.01067   0.00747
       5   721  22  21.94486  -0.05514   0.00000    2   0.01067  -0.00747
       6   721  23  23.03455   0.03455  -0.00000    2   0.01067  -0.00747
       7   721  24  24.11401   0.11401   0.00000    2   0.01067  -0.00747

     total energy       -3094.24298702

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  1.5509D-04     B =  2.9203D-04
     rms-error for type  2:  V =  1.5169D-03     B =  4.0573D-04
     rms-error for type  3:  V =  4.3891D-04     B =  3.5589D-04
     rms-error for type  4:  V =  1.6409D-04     B =  1.0894D-03
     rms-error for type  5:  V =  2.6413D-04     B =  2.7498D-04
     rms-error for type  6:  V =  6.3823D-04     B =  2.1527D-03
     rms-error for type  7:  V =  5.1909D-04     B =  2.0447D-03
     iter.  37     average:  V =  1.5169D-03     B =  2.1527D-03

     execution time for last iteration        14.711 sec


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


 *******************************************************************************
  37 ERR 0.152E-02 0.215E-02 EF  0.70182  0.00000 D  25.409 M   0.0406  -0.0014
     ETOT      -3094.24298702    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386422     2     2    core     -
          Al     1  13   2  s  1/2      -6.750773     2     4    core     -
          Al     1  13   2  p  1/2      -3.993835
          Al     1  13   2  p  3/2      -3.961517     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613161     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123412     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679306
          Ti     2  22   2  p  3/2     -31.256303     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361552     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677971
          Ti     2  22   3  p  3/2      -1.629900     6    18    core     -

          V      3  23   1  s  1/2    -392.024958     2     2    core     -
          V      3  23   2  s  1/2     -42.980398     2     4    core     -
          V      3  23   2  p  1/2     -36.104749
          V      3  23   2  p  3/2     -35.584457     6    10    core     -
          V      3  23   3  s  1/2      -3.927841     2    12    core     -
          V      3  23   3  p  1/2      -2.071872
          V      3  23   3  p  3/2      -2.010464     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201792     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047745     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735901
          Cr     4  24   2  p  3/2     -40.102314     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487617     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457417
          Cr     4  24   3  p  3/2      -2.380721     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652149     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165283     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720857
          Ti     5  22   2  p  3/2     -31.297869     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395171     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709326
          Ti     5  22   3  p  3/2      -1.661031     6    18    core     -

          V      6  23   1  s  1/2    -392.059560     2     2    core     -
          V      6  23   2  s  1/2     -43.015660     2     4    core     -
          V      6  23   2  p  1/2     -36.139920
          V      6  23   2  p  3/2     -35.619631     6    10    core     -
          V      6  23   3  s  1/2      -3.957655     2    12    core     -
          V      6  23   3  p  1/2      -2.100166
          V      6  23   3  p  3/2      -2.038581     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221937     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066232     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754529
          Cr     7  24   2  p  3/2     -40.120930     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504357     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473387
          Cr     7  24   3  p  3/2      -2.396594     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38643410      -345271.010    -0.997
   1   1s1/2  1/2  -1   2    -109.38640978       345271.027     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75078557       -23335.561    -1.000
   1   2s1/2  1/2  -1   3      -6.75076110        23335.534     1.000
                                                     -0.027     0.000

   1   2p3/2 -3/2  -2  18      -3.96153103        -3543.510    -1.000
   1   2p3/2 -1/2  -2   4      -3.96152143        -1182.051    -0.332
   1   2p1/2 -1/2   1   5      -3.99383052        -6003.690     0.332
   1   2p3/2  1/2  -2   3      -3.96151183         1180.290     0.334
   1   2p1/2  1/2   1   3      -3.99384013         6005.453    -0.334
   1   2p3/2  3/2  -2   3      -3.96150224         3543.508     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    -355.61316892     -1761355.682    -0.992
   2   1s1/2  1/2  -1   2    -355.61315228      1761355.799     0.992
                                                      0.117    -0.000

   2   2s1/2 -1/2  -1   8     -38.12377979      -154128.296    -0.999
   2   2s1/2  1/2  -1   3     -38.12304516       154132.239     0.999
                                                      3.943    -0.000

   2   2p3/2 -3/2  -2  10     -31.25659669       -25846.240    -0.998
   2   2p3/2 -1/2  -2   3     -31.25640083        -8625.561    -0.332
   2   2p1/2 -1/2   1   5     -31.67921017       -45058.591     0.331
   2   2p3/2  1/2  -2   3     -31.25620515         8605.529     0.334
   2   2p1/2  1/2   1   3     -31.67940213        45077.947    -0.333
   2   2p3/2  3/2  -2   3     -31.25600964        25846.908     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36264044       -21216.758    -1.000
   2   3s1/2  1/2  -1   3      -3.36046404        21216.330     1.000
                                                     -0.428     0.000

   2   3p3/2 -3/2  -2  14      -1.63097957        -2965.245    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023816        -1028.245    -0.292
   2   3p1/2 -1/2   1   5      -1.67763222        -5145.228     0.292
   2   3p3/2  1/2  -2   4      -1.62951928          953.422     0.372
   2   3p1/2  1/2   1   4      -1.67835195         5220.146    -0.372
   2   3p3/2  3/2  -2   3      -1.62882098         2965.129     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.604
                                      (S)             3.632
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001841

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02496850     -2023732.815    -0.991
   3   1s1/2  1/2  -1   2    -392.02494723      2023733.131     0.991
                                                      0.315    -0.000

   3   2s1/2 -1/2  -1   7     -42.98142631      -180152.094    -0.998
   3   2s1/2  1/2  -1   3     -42.97936927       180163.361     0.998
                                                     11.267    -0.000

   3   2p3/2 -3/2  -2   9     -35.58526901       -30275.109    -0.998
   3   2p3/2 -1/2  -2   3     -35.58472668       -10118.533    -0.330
   3   2p1/2 -1/2   1   5     -36.10448481       -52987.869     0.329
   3   2p3/2  1/2  -2   3     -35.58418546        10065.749     0.335
   3   2p1/2  1/2   1   3     -36.10501486        53038.723    -0.334
   3   2p3/2  3/2  -2   3     -35.58364534        30277.015     0.998
                                                     -0.025    -0.000

   3   3s1/2 -1/2  -1  10      -3.93052141       -25385.858    -1.000
   3   3s1/2  1/2  -1   3      -3.92516118        25382.427     1.000
                                                     -3.430     0.000

   3   3p3/2 -3/2  -2  14      -2.01308916        -3598.651    -1.000
   3   3p3/2 -1/2  -2   4      -2.01123638        -1296.868    -0.254
   3   3p1/2 -1/2   1   5      -2.07109733        -6222.622     0.254
   3   3p3/2  1/2  -2   4      -2.00949205         1123.440     0.406
   3   3p1/2  1/2   1   4      -2.07284674         6396.831    -0.406
   3   3p3/2  3/2  -2   3      -2.00783909         3597.849     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      8.107
                                      (S)             8.152
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001664

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20180827     -2312158.093    -0.990
   4   1s1/2  1/2  -1   2    -430.20177485      2312158.636     0.990
                                                      0.543    -0.000

   4   2s1/2 -1/2  -1   7     -48.04929013      -209099.556    -0.998
   4   2s1/2  1/2  -1   3     -48.04620078       209116.663     0.998
                                                     17.107    -0.000

   4   2p3/2 -3/2  -2   9     -40.10352725       -35184.831    -0.998
   4   2p3/2 -1/2  -2   3     -40.10271637       -11766.632    -0.329
   4   2p1/2 -1/2   1   5     -40.73550782       -61846.236     0.328
   4   2p3/2  1/2  -2   3     -40.10190751        11691.308     0.336
   4   2p1/2  1/2   1   3     -40.73629896        61918.629    -0.335
   4   2p3/2  3/2  -2   3     -40.10110066        35187.719     0.998
                                                     -0.043    -0.000

   4   3s1/2 -1/2  -1  11      -4.49125488       -29941.713    -1.000
   4   3s1/2  1/2  -1   3      -4.48397858        29934.460     1.000
                                                     -7.253     0.000

   4   3p3/2 -3/2  -2  14      -2.38426131        -4284.738    -1.000
   4   3p3/2 -1/2  -2   4      -2.38175096        -1554.607    -0.247
   4   3p1/2 -1/2   1   5      -2.45638188        -7434.057     0.247
   4   3p3/2  1/2  -2   4      -2.37939972         1331.270     0.411
   4   3p1/2  1/2   1   4      -2.45874355         7659.020    -0.411
   4   3p3/2  3/2  -2   3      -2.37718074         4283.108     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     10.350
                                      (S)            10.397
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000895

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65215666     -1761353.310    -0.992
   5   1s1/2  1/2  -1   2    -355.65214099      1761353.384     0.992
                                                      0.074    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530099      -154128.461    -0.999
   5   2s1/2  1/2  -1   2     -38.16526506       154128.585     0.999
                                                      0.125    -0.000

   5   2p3/2 -3/2  -2  10     -31.29788696       -25845.771    -0.998
   5   2p3/2 -1/2  -2   4     -31.29787528        -8615.859    -0.333
   5   2p1/2 -1/2   1   5     -31.72085071       -45066.284     0.332
   5   2p3/2  1/2  -2   3     -31.29786360         8614.661     0.333
   5   2p1/2  1/2   1   3     -31.72086231        45067.464    -0.332
   5   2p3/2  3/2  -2   2     -31.29785193        25845.789     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39523169       -21263.562    -1.000
   5   3s1/2  1/2  -1   3      -3.39510968        21263.660     1.000
                                                      0.098    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109712        -2976.133    -1.000
   5   3p3/2 -1/2  -2   4      -1.66105295         -994.346    -0.331
   5   3p1/2 -1/2   1   5      -1.70930380        -5201.534     0.331
   5   3p3/2  1/2  -2   3      -1.66100885          989.775     0.336
   5   3p1/2  1/2   1   3      -1.70934766         5206.058    -0.336
   5   3p3/2  3/2  -2   3      -1.66096483         2976.178     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.294
                                      (S)             0.297
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000284

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05956293     -2023733.556    -0.991
   6   1s1/2  1/2  -1   2    -392.05955631      2023733.581     0.991
                                                      0.024    -0.000

   6   2s1/2 -1/2  -1   7     -43.01559930      -180158.361    -0.998
   6   2s1/2  1/2  -1   3     -43.01572126       180157.680     0.998
                                                     -0.681     0.000

   6   2p3/2 -3/2  -2   9     -35.61958489       -30275.993    -0.998
   6   2p3/2 -1/2  -2   3     -35.61961588       -10090.468    -0.333
   6   2p1/2 -1/2   1   5     -36.13993507       -53014.624     0.332
   6   2p3/2  1/2  -2   3     -35.61964686        10093.489     0.333
   6   2p1/2  1/2   1   2     -36.13990479        53011.723    -0.332
   6   2p3/2  3/2  -2   2     -35.61967785        30275.875     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95750441       -25419.071    -1.000
   6   3s1/2  1/2  -1   3      -3.95780488        25419.316     1.000
                                                      0.245    -0.000

   6   3p3/2 -3/2  -2  14      -2.03843756        -3606.794    -1.000
   6   3p3/2 -1/2  -2   3      -2.03853300        -1197.581    -0.337
   6   3p1/2 -1/2   1   5      -2.10021452        -6339.785     0.337
   6   3p3/2  1/2  -2   3      -2.03862874         1207.039     0.329
   6   3p1/2  1/2   1   3      -2.10011830         6330.249    -0.329
   6   3p3/2  3/2  -2   3      -2.03872478         3606.872     1.000
                                                      0.001     0.000

  ---------------------------------------------------------
                                                     -0.410
                                      (S)            -0.412
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22190686     -2312163.671    -0.990
   7   1s1/2  1/2  -1   2    -430.22196723      2312161.817     0.990
                                                     -1.854     0.000

   7   2s1/2 -1/2  -1   7     -48.06060707      -209141.607    -0.998
   7   2s1/2  1/2  -1   3     -48.07185850       209079.024     0.998
                                                    -62.583     0.000

   7   2p3/2 -3/2  -2   9     -40.11652197       -35192.138    -0.998
   7   2p3/2 -1/2  -2   4     -40.11943415       -11594.915    -0.345
   7   2p1/2 -1/2   1   5     -40.75599288       -62012.335     0.344
   7   2p3/2  1/2  -2   3     -40.12237258        11868.584     0.320
   7   2p1/2  1/2   1   3     -40.75311940        61749.396    -0.319
   7   2p3/2  3/2  -2   3     -40.12533799        35181.568     0.998
                                                      0.160     0.000

   7   3s1/2 -1/2  -1  11      -4.49116899       -29940.211    -1.000
   7   3s1/2  1/2  -1   3      -4.51754457        29967.393     1.000
                                                     27.182    -0.000

   7   3p3/2 -3/2  -2  14      -2.38377782        -4285.165    -1.000
   7   3p3/2 -1/2  -2   4      -2.39063800        -1196.721    -0.578
   7   3p1/2 -1/2   1   5      -2.47936407        -7804.555     0.578
   7   3p3/2  1/2  -2   4      -2.39878187         2032.449    -0.001
   7   3p1/2  1/2   1   4      -2.47118104         6962.681     0.001
   7   3p3/2  3/2  -2   3      -2.40941162         4291.313     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -37.093
                                      (S)           -37.255
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002261


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360138267
                  INT       -0.0360138267     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001159293
                  INT       -0.0001159293     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000204854
                  INT        0.0000204854     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038051044
                  INT       -0.0038051044     RAT   1.0000000000
 IT   2  spin     DNS       -0.0066376421
                  INT       -0.0066376421     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000071989
                  INT        0.0000071989     RAT   1.0000000000
 IT   3  charge   DNS        0.0116418472
                  INT        0.0116418472     RAT   1.0000000000
 IT   3  spin     DNS       -0.0083992135
                  INT       -0.0083992135     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001515483
                  INT        0.0001515483     RAT   1.0000000000
 IT   4  charge   DNS        0.0120242792
                  INT        0.0120242792     RAT   1.0000000000
 IT   4  spin     DNS       -0.0062533474
                  INT       -0.0062533474     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000366
                  INT       -0.0000000366     RAT   1.0000000004
 IT   5  charge   DNS       -0.0631512362
                  INT       -0.0631512362     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014634437
                  INT       -0.0014634437     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000566033
                  INT       -0.0000566033     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676415062
                  INT       -0.0676415062     RAT   1.0000000000
 IT   6  spin     DNS        0.0002515078
                  INT        0.0002515078     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003119239
                  INT       -0.0003119239     RAT   1.0000000000
 IT   7  charge   DNS       -0.0585963263
                  INT       -0.0585963263     RAT   1.0000000000
 IT   7  spin     DNS        0.0119597820
                  INT        0.0119597820     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015030132
                  INT       -0.0015030132     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200038112
 <SCF>:     TOTDOSEF    25.4085268151  TOTDOSEFX   25.4085268151

 <CHRDNS>:  TOTNOS       9.0200038112  DQ           0.0000038112
 <CHRDNS>:  TOTDOS      25.4085268151  TOTDOSX     25.4085268151


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000381 els.
 E_F CORRECTION     -0.00000015
 NEW FERMI ENERGY    0.70181995


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0527    0.0061  -0.0008  -0.00000  0.00000    -2.46 s     -0.01
  p    1.2491   1.5300    0.0872  -0.0014   0.00095 -0.00004    -0.01 ns     0.00
  d    1.3155   0.3135    0.1131   0.0019  -0.00182 -0.00000    -0.02 cor   -0.01
  f    0.3626   0.0597    0.0252   0.0012  -0.00038  0.00003   -0.02
 sum   3.0104   2.9560    0.2317   0.0010  -0.00125 -0.00001    -2.50 v+c   -2.51
 E_band         1.28356087 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1063   0.5623    0.0064  -0.0011  -0.00000  0.00000    -5.93 s      3.63
  p    1.9635   0.6502    0.0571  -0.0023  -0.00042 -0.00008    -0.08 ns    -0.03
  d   16.4415   2.6146   -1.3859  -0.0377   0.09758 -0.00011     0.09 cor    3.60
  f    0.3544   0.0667    0.0236   0.0010  -0.00014  0.00004   -0.01
 sum  18.8657   3.8938   -1.2988  -0.0400   0.09702 -0.00015    -5.95 v+c   -2.34
 E_band         2.24090539 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0065  -0.0016  -0.00000  0.00000    -8.94 s      8.15
  p    1.8131   0.7175    0.0698  -0.0030  -0.00023 -0.00007    -0.05 ns    -0.05
  d   13.8935   3.5963   -0.0873  -0.0865   0.01894  0.00130     0.66 cor    8.11
  f    0.3442   0.0635    0.0232   0.0010  -0.00014  0.00004   -0.01
 sum  16.1535   4.9839    0.0122  -0.0901   0.01856  0.00127    -8.34 v+c   -0.23
 E_band         2.88516391 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6418    0.0065  -0.0018  -0.00000  0.00000   -10.08 s     10.40
  p    1.7569   0.7619    0.0746  -0.0031  -0.00014 -0.00007    -0.03 ns    -0.05
  d   11.6779   4.5953    0.6019  -0.1115  -0.00417  0.00100     0.84 cor   10.35
  f    0.3330   0.0606    0.0228   0.0010  -0.00012  0.00003   -0.01
 sum  13.8699   6.0596    0.7057  -0.1154  -0.00444  0.00097    -9.28 v+c    1.07
 E_band         3.50655040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0195  -0.0003  -0.00000  0.00000    -0.89 s      0.30
  p    1.4011   0.7388    0.0713  -0.0022  -0.00149  0.00001     0.02 ns    -0.00
  d    9.9840   2.5881    0.7059  -0.0020  -0.03187 -0.00013    -0.02 cor    0.29
  f    0.2867   0.0697    0.0087  -0.0007   0.00014 -0.00001    0.01
 sum  11.8574   3.9449    0.8054  -0.0051  -0.03322 -0.00014    -0.88 v+c   -0.58
 E_band         2.14774544 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0201  -0.0001  -0.00000  0.00000    -0.07 s     -0.41
  p    1.3530   0.7950    0.0736  -0.0019  -0.00146  0.00000     0.02 ns     0.00
  d   15.6698   3.5845    1.2122   0.0149  -0.03886 -0.00093    -0.32 cor   -0.41
  f    0.2751   0.0666    0.0081  -0.0006   0.00013 -0.00001    0.01
 sum  17.4890   5.0345    1.3141   0.0122  -0.04019 -0.00093    -0.36 v+c   -0.77
 E_band         2.78762154 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0209   0.0036  -0.00000 -0.00000    20.96 s    -37.25
  p    1.3521   0.8249    0.0718   0.0036  -0.00142 -0.00004    -0.09 ns     0.16
  d   22.4990   4.6091    2.7403   0.3871   0.12893 -0.00675    -4.27 cor  -37.09
  f    0.2639   0.0637    0.0081  -0.0005   0.00013 -0.00001   -0.01
 sum  24.3133   6.1140    2.8411   0.3938   0.12764 -0.00680    16.60 v+c  -20.49
 E_band         3.43972410 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4085   9.0200             0.0412           -0.00140
 E_band         4.88232880 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955952293509476     
 <SCF>:   QEL    21.893809697410170     
 <SCF>:   QEL    22.983930181255563     
 <SCF>:   QEL    24.059649673882060     
 <SCF>:   QEL    21.944854130184019     
 <SCF>:   QEL    23.034540174968654     
 <SCF>:   QEL    24.113983568182118     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01066   0.00747
       2   721  22  21.89381  -0.10619   0.00000    1  -0.01066   0.00747
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01066   0.00747
       4   721  24  24.05965   0.05965  -0.00000    1  -0.01066   0.00747
       5   721  22  21.94485  -0.05515   0.00000    2   0.01066  -0.00747
       6   721  23  23.03454   0.03454  -0.00000    2   0.01066  -0.00747
       7   721  24  24.11398   0.11398  -0.00000    2   0.01066  -0.00747

     total energy       -3094.24298811

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751083
 *******************************************************************************

     rms-error for type  1:  V =  2.9730D-04     B =  2.3858D-04
     rms-error for type  2:  V =  1.6757D-03     B =  3.0977D-04
     rms-error for type  3:  V =  4.0662D-04     B =  4.5076D-04
     rms-error for type  4:  V =  7.4317D-05     B =  1.0753D-03
     rms-error for type  5:  V =  2.2902D-04     B =  1.1265D-04
     rms-error for type  6:  V =  6.6030D-04     B =  1.9449D-03
     rms-error for type  7:  V =  7.7451D-04     B =  2.0294D-03
     iter.  38     average:  V =  1.6757D-03     B =  2.0294D-03

     execution time for last iteration        14.790 sec


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


 *******************************************************************************
  38 ERR 0.168E-02 0.203E-02 EF  0.70182 -0.00000 D  25.409 M   0.0412  -0.0014
     ETOT      -3094.24298811    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386408     2     2    core     -
          Al     1  13   2  s  1/2      -6.750774     2     4    core     -
          Al     1  13   2  p  1/2      -3.993835
          Al     1  13   2  p  3/2      -3.961517     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613104     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679276
          Ti     2  22   2  p  3/2     -31.256274     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361551     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677970
          Ti     2  22   3  p  3/2      -1.629900     6    18    core     -

          V      3  23   1  s  1/2    -392.024895     2     2    core     -
          V      3  23   2  s  1/2     -42.980366     2     4    core     -
          V      3  23   2  p  1/2     -36.104713
          V      3  23   2  p  3/2     -35.584422     6    10    core     -
          V      3  23   3  s  1/2      -3.927839     2    12    core     -
          V      3  23   3  p  1/2      -2.071870
          V      3  23   3  p  3/2      -2.010462     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201697     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047700     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735849
          Cr     4  24   2  p  3/2     -40.102262     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457416
          Cr     4  24   3  p  3/2      -2.380720     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652118     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165274     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720845
          Ti     5  22   2  p  3/2     -31.297858     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395172     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709327
          Ti     5  22   3  p  3/2      -1.661032     6    18    core     -

          V      6  23   1  s  1/2    -392.059522     2     2    core     -
          V      6  23   2  s  1/2     -43.015645     2     4    core     -
          V      6  23   2  p  1/2     -36.139902
          V      6  23   2  p  3/2     -35.619614     6    10    core     -
          V      6  23   3  s  1/2      -3.957654     2    12    core     -
          V      6  23   3  p  1/2      -2.100165
          V      6  23   3  p  3/2      -2.038581     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221849     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066189     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754480
          Cr     7  24   2  p  3/2     -40.120881     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504351     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473382
          Cr     7  24   3  p  3/2      -2.396589     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38642063      -345270.992    -0.997
   1   1s1/2  1/2  -1   2    -109.38639623       345271.009     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75078618       -23335.555    -1.000
   1   2s1/2  1/2  -1   3      -6.75076169        23335.528     1.000
                                                     -0.027     0.000

   1   2p3/2 -3/2  -2  18      -3.96153114        -3543.508    -1.000
   1   2p3/2 -1/2  -2   4      -3.96152154        -1182.050    -0.332
   1   2p1/2 -1/2   1   5      -3.99383062        -6003.687     0.332
   1   2p3/2  1/2  -2   3      -3.96151196         1180.291     0.334
   1   2p1/2  1/2   1   3      -3.99384022         6005.449    -0.334
   1   2p3/2  3/2  -2   3      -3.96150238         3543.506     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61311193     -1761355.642    -0.992
   2   1s1/2  1/2  -1   2    -355.61309543      1761355.758     0.992
                                                      0.116    -0.000

   2   2s1/2 -1/2  -1   8     -38.12375396      -154128.232    -0.999
   2   2s1/2  1/2  -1   3     -38.12301930       154132.176     0.999
                                                      3.944    -0.000

   2   2p3/2 -3/2  -2  10     -31.25656730       -25846.226    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637145        -8625.555    -0.332
   2   2p1/2 -1/2   1   5     -31.67918055       -45058.567     0.331
   2   2p3/2  1/2  -2   3     -31.25617578         8605.525     0.334
   2   2p1/2  1/2   1   3     -31.67937250        45077.921    -0.333
   2   2p3/2  3/2  -2   3     -31.25598029        25846.894     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36263934       -21216.733    -1.000
   2   3s1/2  1/2  -1   3      -3.36046339        21216.302     1.000
                                                     -0.431     0.000

   2   3p3/2 -3/2  -2  14      -1.63097880        -2965.241    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023764        -1028.230    -0.292
   2   3p1/2 -1/2   1   5      -1.67763181        -5145.232     0.292
   2   3p3/2  1/2  -2   4      -1.62951899          953.431     0.372
   2   3p1/2  1/2   1   4      -1.67835132         5220.127    -0.372
   2   3p3/2  3/2  -2   3      -1.62882091         2965.123     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.600
                                      (S)             3.628
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001837

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02490572     -2023732.773    -0.991
   3   1s1/2  1/2  -1   2    -392.02488447      2023733.089     0.991
                                                      0.315    -0.000

   3   2s1/2 -1/2  -1   7     -42.98139781      -180152.005    -0.998
   3   2s1/2  1/2  -1   3     -42.97933406       180163.309     0.998
                                                     11.304    -0.000

   3   2p3/2 -3/2  -2   9     -35.58523611       -30275.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.58469202       -10118.614    -0.330
   3   2p1/2 -1/2   1   5     -36.10444814       -52987.760     0.329
   3   2p3/2  1/2  -2   3     -35.58414905        10065.660     0.335
   3   2p1/2  1/2   1   3     -36.10497991        53038.778    -0.335
   3   2p3/2  3/2  -2   3     -35.58360719        30277.003     0.998
                                                     -0.025    -0.000

   3   3s1/2 -1/2  -1  10      -3.93052734       -25385.825    -1.000
   3   3s1/2  1/2  -1   3      -3.92515003        25382.383     1.000
                                                     -3.443     0.000

   3   3p3/2 -3/2  -2  14      -2.01309546        -3598.646    -1.000
   3   3p3/2 -1/2  -2   4      -2.01123650        -1297.208    -0.254
   3   3p1/2 -1/2   1   5      -2.07109309        -6222.264     0.254
   3   3p3/2  1/2  -2   4      -2.00948669         1123.230     0.406
   3   3p1/2  1/2   1   4      -2.07284800         6397.027    -0.406
   3   3p3/2  3/2  -2   3      -2.00782881         3597.840     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      8.131
                                      (S)             8.177
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001667

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20171382     -2312158.023    -0.990
   4   1s1/2  1/2  -1   2    -430.20168017      2312158.575     0.990
                                                      0.553    -0.000

   4   2s1/2 -1/2  -1   7     -48.04927661      -209099.258    -0.998
   4   2s1/2  1/2  -1   3     -48.04612279       209116.725     0.998
                                                     17.467    -0.000

   4   2p3/2 -3/2  -2   9     -40.10350068       -35184.775    -0.998
   4   2p3/2 -1/2  -2   4     -40.10267289       -11767.416    -0.329
   4   2p1/2 -1/2   1   5     -40.73544738       -61845.430     0.328
   4   2p3/2  1/2  -2   3     -40.10184721        11690.526     0.336
   4   2p1/2  1/2   1   3     -40.73625496        61919.328    -0.335
   4   2p3/2  3/2  -2   3     -40.10102363        35187.724     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49132837       -29941.746    -1.000
   4   3s1/2  1/2  -1   3      -4.48390203        29934.323     1.000
                                                     -7.423     0.000

   4   3p3/2 -3/2  -2  14      -2.38433296        -4284.747    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176784        -1557.530    -0.246
   4   3p1/2 -1/2   1   5      -2.45636265        -7431.094     0.245
   4   3p3/2  1/2  -2   4      -2.37936872         1329.576     0.413
   4   3p1/2  1/2   1   4      -2.45877245         7660.712    -0.413
   4   3p3/2  3/2  -2   3      -2.37710707         4283.078     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     10.549
                                      (S)            10.597
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000911

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65212576     -1761353.279    -0.992
   5   1s1/2  1/2  -1   2    -355.65210987      1761353.353     0.992
                                                      0.074    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528794      -154128.441    -0.999
   5   2s1/2  1/2  -1   2     -38.16525926       154128.524     0.999
                                                      0.083    -0.000

   5   2p3/2 -3/2  -2  10     -31.29787240       -25845.765    -0.998
   5   2p3/2 -1/2  -2   4     -31.29786260        -8615.760    -0.333
   5   2p1/2 -1/2   1   5     -31.72083972       -45066.361     0.332
   5   2p3/2  1/2  -2   3     -31.29785280         8614.754     0.333
   5   2p1/2  1/2   1   3     -31.72084948        45067.355    -0.332
   5   2p3/2  3/2  -2   2     -31.29784300        25845.776     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39522204       -21263.560    -1.000
   5   3s1/2  1/2  -1   3      -3.39512152        21263.664     1.000
                                                      0.104    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108742        -2976.132    -1.000
   5   3p3/2 -1/2  -2   4      -1.66105034         -993.977    -0.331
   5   3p1/2 -1/2   1   5      -1.70930824        -5201.905     0.331
   5   3p3/2  1/2  -2   3      -1.66101332          990.140     0.335
   5   3p1/2  1/2   1   3      -1.70934501         5205.693    -0.335
   5   3p3/2  3/2  -2   3      -1.66097636         2976.179     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.259
                                      (S)             0.261
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000271

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05952490     -2023733.525    -0.991
   6   1s1/2  1/2  -1   2    -392.05951818      2023733.545     0.991
                                                      0.019    -0.000

   6   2s1/2 -1/2  -1   7     -43.01556316      -180158.429    -0.998
   6   2s1/2  1/2  -1   3     -43.01572689       180157.516     0.998
                                                     -0.913     0.000

   6   2p3/2 -3/2  -2   9     -35.61955068       -30276.002    -0.998
   6   2p3/2 -1/2  -2   3     -35.61959258       -10089.932    -0.333
   6   2p1/2 -1/2   1   5     -36.13992239       -53015.118     0.332
   6   2p3/2  1/2  -2   3     -35.61963449        10094.018     0.332
   6   2p1/2  1/2   1   2     -36.13988142        53011.191    -0.332
   6   2p3/2  3/2  -2   2     -35.61967641        30275.844     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95744979       -25419.026    -1.000
   6   3s1/2  1/2  -1   3      -3.95785838        25419.348     1.000
                                                      0.322    -0.000

   6   3p3/2 -3/2  -2  14      -2.03838412        -3606.783    -1.000
   6   3p3/2 -1/2  -2   4      -2.03851451        -1195.870    -0.339
   6   3p1/2 -1/2   1   5      -2.10023179        -6341.502     0.339
   6   3p3/2  1/2  -2   3      -2.03864545         1208.805     0.328
   6   3p1/2  1/2   1   3      -2.10010025         6328.472    -0.327
   6   3p3/2  3/2  -2   3      -2.03877696         3606.879     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.569
                                      (S)            -0.572
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22181874     -2312163.613    -0.990
   7   1s1/2  1/2  -1   2    -430.22187940      2312161.752     0.990
                                                     -1.860     0.000

   7   2s1/2 -1/2  -1   7     -48.06054409      -209141.611    -0.998
   7   2s1/2  1/2  -1   3     -48.07183534       209078.808     0.998
                                                    -62.803     0.000

   7   2p3/2 -3/2  -2   9     -40.11645778       -35192.134    -0.998
   7   2p3/2 -1/2  -2   4     -40.11938018       -11594.442    -0.345
   7   2p1/2 -1/2   1   5     -40.75594913       -62012.741     0.344
   7   2p3/2  1/2  -2   3     -40.12232903        11869.081     0.320
   7   2p1/2  1/2   1   3     -40.75306547        61748.870    -0.319
   7   2p3/2  3/2  -2   3     -40.12530504        35181.526     0.998
                                                      0.160     0.000

   7   3s1/2 -1/2  -1  11      -4.49111641       -29940.130    -1.000
   7   3s1/2  1/2  -1   3      -4.51758595        29967.398     1.000
                                                     27.269    -0.000

   7   3p3/2 -3/2  -2  14      -2.38372672        -4285.148    -1.000
   7   3p3/2 -1/2  -2   4      -2.39060619        -1196.386    -0.578
   7   3p1/2 -1/2   1   5      -2.47938523        -7804.884     0.578
   7   3p3/2  1/2  -2   4      -2.39877647         2035.270    -0.003
   7   3p1/2  1/2   1   4      -2.47117567         6959.835     0.003
   7   3p3/2  3/2  -2   3      -2.40945216         4291.315     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -37.232
                                      (S)           -37.395
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002269


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360117153
                  INT       -0.0360117153     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001174656
                  INT       -0.0001174656     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000206064
                  INT        0.0000206064     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038029545
                  INT       -0.0038029545     RAT   1.0000000000
 IT   2  spin     DNS       -0.0066702042
                  INT       -0.0066702042     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000070114
                  INT        0.0000070114     RAT   1.0000000000
 IT   3  charge   DNS        0.0116494779
                  INT        0.0116494779     RAT   1.0000000000
 IT   3  spin     DNS       -0.0084568680
                  INT       -0.0084568680     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001526815
                  INT        0.0001526815     RAT   1.0000000000
 IT   4  charge   DNS        0.0120242937
                  INT        0.0120242937     RAT   1.0000000000
 IT   4  spin     DNS       -0.0062915062
                  INT       -0.0062915062     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008964
                  INT       -0.0000008964     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631469569
                  INT       -0.0631469569     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014718514
                  INT       -0.0014718514     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000565452
                  INT       -0.0000565452     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676312186
                  INT       -0.0676312186     RAT   1.0000000000
 IT   6  spin     DNS        0.0002662708
                  INT        0.0002662708     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003152277
                  INT       -0.0003152277     RAT   1.0000000000
 IT   7  charge   DNS       -0.0585652544
                  INT       -0.0585652544     RAT   1.0000000000
 IT   7  spin     DNS        0.0120212794
                  INT        0.0120212794     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015094822
                  INT       -0.0015094822     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200405292
 <SCF>:     TOTDOSEF    25.4082212870  TOTDOSEFX   25.4082212870

 <CHRDNS>:  TOTNOS       9.0200405292  DQ           0.0000405292
 <CHRDNS>:  TOTDOS      25.4082212870  TOTDOSX     25.4082212870


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004053 els.
 E_F CORRECTION     -0.00000160
 NEW FERMI ENERGY    0.70181835


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0527    0.0061  -0.0008  -0.00000  0.00000    -2.49 s     -0.01
  p    1.2491   1.5300    0.0877  -0.0013   0.00096 -0.00004    -0.01 ns     0.00
  d    1.3155   0.3135    0.1139   0.0020  -0.00182 -0.00000    -0.02 cor   -0.01
  f    0.3626   0.0597    0.0254   0.0012  -0.00038  0.00003   -0.02
 sum   3.0103   2.9560    0.2332   0.0010  -0.00125 -0.00001    -2.53 v+c   -2.54
 E_band         1.28356001 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1063   0.5623    0.0065  -0.0011  -0.00000  0.00000    -5.94 s      3.63
  p    1.9637   0.6502    0.0574  -0.0022  -0.00043 -0.00008    -0.09 ns    -0.03
  d   16.4448   2.6146   -1.3988  -0.0378   0.09819 -0.00011     0.08 cor    3.60
  f    0.3544   0.0667    0.0237   0.0010  -0.00014  0.00004   -0.01
 sum  18.8692   3.8938   -1.3112  -0.0401   0.09762 -0.00016    -5.96 v+c   -2.36
 E_band         2.24089506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0065  -0.0016  -0.00000  0.00000    -8.97 s      8.18
  p    1.8132   0.7175    0.0702  -0.0030  -0.00024 -0.00007    -0.05 ns    -0.05
  d   13.8944   3.5963   -0.0915  -0.0869   0.01900  0.00131     0.66 cor    8.13
  f    0.3441   0.0635    0.0234   0.0010  -0.00014  0.00004   -0.01
 sum  16.1545   4.9839    0.0086  -0.0905   0.01862  0.00127    -8.37 v+c   -0.24
 E_band         2.88516641 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6418    0.0065  -0.0018  -0.00000  0.00000   -10.22 s     10.60
  p    1.7570   0.7619    0.0750  -0.0031  -0.00015 -0.00007    -0.03 ns    -0.05
  d   11.6777   4.5953    0.6077  -0.1133  -0.00457  0.00101     0.86 cor   10.55
  f    0.3330   0.0606    0.0229   0.0010  -0.00012  0.00004   -0.01
 sum  13.8698   6.0597    0.7122  -0.1172  -0.00484  0.00098    -9.41 v+c    1.14
 E_band         3.50654609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0196  -0.0003  -0.00000  0.00000    -0.87 s      0.26
  p    1.4011   0.7388    0.0718  -0.0022  -0.00150  0.00001     0.02 ns    -0.00
  d    9.9842   2.5881    0.7115  -0.0018  -0.03218 -0.00014    -0.02 cor    0.26
  f    0.2867   0.0697    0.0088  -0.0007   0.00014 -0.00001    0.01
 sum  11.8577   3.9449    0.8117  -0.0050  -0.03354 -0.00014    -0.85 v+c   -0.59
 E_band         2.14774446 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0202  -0.0001  -0.00000 -0.00000     0.03 s     -0.57
  p    1.3530   0.7950    0.0740  -0.0019  -0.00148  0.00000     0.02 ns     0.00
  d   15.6700   3.5845    1.2249   0.0161  -0.03930 -0.00096    -0.33 cor   -0.57
  f    0.2751   0.0666    0.0082  -0.0007   0.00014 -0.00001    0.01
 sum  17.4892   5.0345    1.3274   0.0135  -0.04064 -0.00096    -0.27 v+c   -0.84
 E_band         2.78761938 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0210   0.0036  -0.00000 -0.00000    21.05 s    -37.40
  p    1.3521   0.8249    0.0723   0.0036  -0.00144 -0.00004    -0.09 ns     0.16
  d   22.4959   4.6091    2.7542   0.3887   0.12928 -0.00678    -4.28 cor  -37.23
  f    0.2639   0.0637    0.0082  -0.0005   0.00013 -0.00001   -0.01
 sum  24.3103   6.1140    2.8557   0.3954   0.12798 -0.00683    16.67 v+c  -20.57
 E_band         3.43970470 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4082   9.0200             0.0414           -0.00141
 E_band         4.88232189 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955950016100626     
 <SCF>:   QEL    21.893798035433509     
 <SCF>:   QEL    22.983936841093612     
 <SCF>:   QEL    24.059663420289059     
 <SCF>:   QEL    21.944856322854044     
 <SCF>:   QEL    23.034537096057317     
 <SCF>:   QEL    24.113966542533809     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405   0.00000    1  -0.01066   0.00746
       2   721  22  21.89380  -0.10620  -0.00000    1  -0.01066   0.00746
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01066   0.00746
       4   721  24  24.05966   0.05966  -0.00000    1  -0.01066   0.00746
       5   721  22  21.94486  -0.05514  -0.00000    2   0.01066  -0.00746
       6   721  23  23.03454   0.03454  -0.00000    2   0.01066  -0.00746
       7   721  24  24.11397   0.11397  -0.00000    2   0.01066  -0.00746

     total energy       -3094.24298861

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751083
 *******************************************************************************

     rms-error for type  1:  V =  2.5676D-04     B =  2.2143D-04
     rms-error for type  2:  V =  1.8269D-03     B =  2.6819D-04
     rms-error for type  3:  V =  3.6196D-04     B =  4.9155D-04
     rms-error for type  4:  V =  1.8770D-04     B =  1.0607D-03
     rms-error for type  5:  V =  1.6829D-04     B =  8.0038D-05
     rms-error for type  6:  V =  6.5494D-04     B =  1.8580D-03
     rms-error for type  7:  V =  9.1909D-04     B =  2.0384D-03
     iter.  39     average:  V =  1.8269D-03     B =  2.0384D-03

     execution time for last iteration        14.712 sec


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


 *******************************************************************************
  39 ERR 0.183E-02 0.204E-02 EF  0.70182 -0.00000 D  25.408 M   0.0414  -0.0014
     ETOT      -3094.24298861    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386409     2     2    core     -
          Al     1  13   2  s  1/2      -6.750774     2     4    core     -
          Al     1  13   2  p  1/2      -3.993836
          Al     1  13   2  p  3/2      -3.961517     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613104     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679277
          Ti     2  22   2  p  3/2     -31.256275     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361551     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677970
          Ti     2  22   3  p  3/2      -1.629900     6    18    core     -

          V      3  23   1  s  1/2    -392.024892     2     2    core     -
          V      3  23   2  s  1/2     -42.980365     2     4    core     -
          V      3  23   2  p  1/2     -36.104711
          V      3  23   2  p  3/2     -35.584420     6    10    core     -
          V      3  23   3  s  1/2      -3.927838     2    12    core     -
          V      3  23   3  p  1/2      -2.071870
          V      3  23   3  p  3/2      -2.010462     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201694     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047698     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735847
          Cr     4  24   2  p  3/2     -40.102260     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487615     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457416
          Cr     4  24   3  p  3/2      -2.380720     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652118     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165274     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720845
          Ti     5  22   2  p  3/2     -31.297858     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395172     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709326
          Ti     5  22   3  p  3/2      -1.661032     6    18    core     -

          V      6  23   1  s  1/2    -392.059521     2     2    core     -
          V      6  23   2  s  1/2     -43.015644     2     4    core     -
          V      6  23   2  p  1/2     -36.139901
          V      6  23   2  p  3/2     -35.619613     6    10    core     -
          V      6  23   3  s  1/2      -3.957654     2    12    core     -
          V      6  23   3  p  1/2      -2.100165
          V      6  23   3  p  3/2      -2.038580     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221851     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754482
          Cr     7  24   2  p  3/2     -40.120883     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504352     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473382
          Cr     7  24   3  p  3/2      -2.396589     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38642147      -345270.993    -0.997
   1   1s1/2  1/2  -1   2    -109.38639711       345271.009     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75078665       -23335.555    -1.000
   1   2s1/2  1/2  -1   3      -6.75076220        23335.528     1.000
                                                     -0.027     0.000

   1   2p3/2 -3/2  -2  18      -3.96153158        -3543.508    -1.000
   1   2p3/2 -1/2  -2   4      -3.96152200        -1182.048    -0.332
   1   2p1/2 -1/2   1   5      -3.99383110        -6003.689     0.332
   1   2p3/2  1/2  -2   3      -3.96151243         1180.292     0.334
   1   2p1/2  1/2   1   3      -3.99384068         6005.447    -0.334
   1   2p3/2  3/2  -2   3      -3.96150287         3543.506     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61311249     -1761355.641    -0.992
   2   1s1/2  1/2  -1   2    -355.61309598      1761355.758     0.992
                                                      0.116    -0.000

   2   2s1/2 -1/2  -1   8     -38.12375471      -154128.233    -0.999
   2   2s1/2  1/2  -1   3     -38.12302008       154132.176     0.999
                                                      3.943    -0.000

   2   2p3/2 -3/2  -2  10     -31.25656804       -25846.226    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637220        -8625.555    -0.332
   2   2p1/2 -1/2   1   5     -31.67918130       -45058.568     0.331
   2   2p3/2  1/2  -2   3     -31.25617654         8605.526     0.334
   2   2p1/2  1/2   1   3     -31.67937324        45077.921    -0.333
   2   2p3/2  3/2  -2   3     -31.25598105        25846.894     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36263922       -21216.735    -1.000
   2   3s1/2  1/2  -1   3      -3.36046325        21216.305     1.000
                                                     -0.431     0.000

   2   3p3/2 -3/2  -2  14      -1.63097862        -2965.241    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023744        -1028.231    -0.292
   2   3p1/2 -1/2   1   5      -1.67763160        -5145.232     0.292
   2   3p3/2  1/2  -2   4      -1.62951877          953.431     0.372
   2   3p1/2  1/2   1   4      -1.67835112         5220.128    -0.372
   2   3p3/2  3/2  -2   3      -1.62882067         2965.124     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.601
                                      (S)             3.629
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001837

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02490279     -2023732.772    -0.991
   3   1s1/2  1/2  -1   2    -392.02488156      2023733.087     0.991
                                                      0.315    -0.000

   3   2s1/2 -1/2  -1   7     -42.98139592      -180152.005    -0.998
   3   2s1/2  1/2  -1   3     -42.97933316       180163.304     0.998
                                                     11.299    -0.000

   3   2p3/2 -3/2  -2   9     -35.58523414       -30275.091    -0.998
   3   2p3/2 -1/2  -2   3     -35.58469032       -10118.601    -0.330
   3   2p1/2 -1/2   1   5     -36.10444668       -52987.771     0.329
   3   2p3/2  1/2  -2   3     -35.58414761        10065.672     0.335
   3   2p1/2  1/2   1   3     -36.10497819        53038.765    -0.335
   3   2p3/2  3/2  -2   3     -35.58360601        30277.002     0.998
                                                     -0.025    -0.000

   3   3s1/2 -1/2  -1  10      -3.93052587       -25385.823    -1.000
   3   3s1/2  1/2  -1   3      -3.92515111        25382.381     1.000
                                                     -3.441     0.000

   3   3p3/2 -3/2  -2  14      -2.01309406        -3598.645    -1.000
   3   3p3/2 -1/2  -2   4      -2.01123602        -1297.157    -0.254
   3   3p1/2 -1/2   1   5      -2.07109323        -6222.314     0.254
   3   3p3/2  1/2  -2   4      -2.00948703         1123.261     0.406
   3   3p1/2  1/2   1   4      -2.07284733         6396.995    -0.406
   3   3p3/2  3/2  -2   3      -2.00782989         3597.840     1.000
                                                     -0.020     0.000

  ---------------------------------------------------------
                                                      8.128
                                      (S)             8.173
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001667

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20171052     -2312158.020    -0.990
   4   1s1/2  1/2  -1   2    -430.20167691      2312158.572     0.990
                                                      0.552    -0.000

   4   2s1/2 -1/2  -1   7     -48.04927224      -209099.270    -0.998
   4   2s1/2  1/2  -1   3     -48.04612405       209116.706     0.998
                                                     17.436    -0.000

   4   2p3/2 -3/2  -2   9     -40.10349672       -35184.777    -0.998
   4   2p3/2 -1/2  -2   4     -40.10267042       -11767.346    -0.329
   4   2p1/2 -1/2   1   5     -40.73544632       -61845.496     0.328
   4   2p3/2  1/2  -2   3     -40.10184621        11690.593     0.336
   4   2p1/2  1/2   1   3     -40.73625247        61919.261    -0.335
   4   2p3/2  3/2  -2   3     -40.10102409        35187.720     0.998
                                                     -0.044    -0.000

   4   3s1/2 -1/2  -1  11      -4.49132170       -29941.736    -1.000
   4   3s1/2  1/2  -1   3      -4.48390847        29934.328     1.000
                                                     -7.408     0.000

   4   3p3/2 -3/2  -2  14      -2.38432653        -4284.745    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176621        -1557.273    -0.246
   4   3p1/2 -1/2   1   5      -2.45636414        -7431.351     0.246
   4   3p3/2  1/2  -2   4      -2.37937127         1329.723     0.413
   4   3p1/2  1/2   1   4      -2.45876973         7660.562    -0.413
   4   3p3/2  3/2  -2   3      -2.37711334         4283.080     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     10.532
                                      (S)            10.580
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000910

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65212589     -1761353.279    -0.992
   5   1s1/2  1/2  -1   2    -355.65211003      1761353.353     0.992
                                                      0.074    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528830      -154128.440    -0.999
   5   2s1/2  1/2  -1   2     -38.16525899       154128.527     0.999
                                                      0.087    -0.000

   5   2p3/2 -3/2  -2  10     -31.29787269       -25845.765    -0.998
   5   2p3/2 -1/2  -2   4     -31.29786273        -8615.768    -0.333
   5   2p1/2 -1/2   1   5     -31.72083970       -45066.353     0.332
   5   2p3/2  1/2  -2   3     -31.29785277         8614.746     0.333
   5   2p1/2  1/2   1   3     -31.72084961        45067.363    -0.332
   5   2p3/2  3/2  -2   2     -31.29784282        25845.777     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39522289       -21263.560    -1.000
   5   3s1/2  1/2  -1   3      -3.39512053        21263.664     1.000
                                                      0.104    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108827        -2976.132    -1.000
   5   3p3/2 -1/2  -2   4      -1.66105058         -994.008    -0.331
   5   3p1/2 -1/2   1   5      -1.70930787        -5201.873     0.331
   5   3p3/2  1/2  -2   3      -1.66101295          990.109     0.335
   5   3p1/2  1/2   1   3      -1.70934525         5205.725    -0.335
   5   3p3/2  3/2  -2   3      -1.66097538         2976.179     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.262
                                      (S)             0.264
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000272

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05952398     -2023733.525    -0.991
   6   1s1/2  1/2  -1   2    -392.05951728      2023733.545     0.991
                                                      0.020    -0.000

   6   2s1/2 -1/2  -1   7     -43.01556520      -180158.414    -0.998
   6   2s1/2  1/2  -1   3     -43.01572374       180157.530     0.998
                                                     -0.885     0.000

   6   2p3/2 -3/2  -2   9     -35.61955211       -30275.999    -0.998
   6   2p3/2 -1/2  -2   3     -35.61959266       -10089.998    -0.333
   6   2p1/2 -1/2   1   5     -36.13992112       -53015.054     0.332
   6   2p3/2  1/2  -2   3     -35.61963321        10093.952     0.333
   6   2p1/2  1/2   1   2     -36.13988148        53011.255    -0.332
   6   2p3/2  3/2  -2   2     -35.61967377        30275.847     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95745642       -25419.029    -1.000
   6   3s1/2  1/2  -1   3      -3.95785158        25419.342     1.000
                                                      0.312    -0.000

   6   3p3/2 -3/2  -2  14      -2.03839063        -3606.784    -1.000
   6   3p3/2 -1/2  -2   4      -2.03851669        -1196.081    -0.339
   6   3p1/2 -1/2   1   5      -2.10022951        -6341.288     0.339
   6   3p3/2  1/2  -2   3      -2.03864326         1208.585     0.328
   6   3p1/2  1/2   1   3      -2.10010236         6328.692    -0.328
   6   3p3/2  3/2  -2   3      -2.03877036         3606.878     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.549
                                      (S)            -0.553
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22182029     -2312163.611    -0.990
   7   1s1/2  1/2  -1   2    -430.22188093      2312161.752     0.990
                                                     -1.859     0.000

   7   2s1/2 -1/2  -1   7     -48.06054933      -209141.593    -0.998
   7   2s1/2  1/2  -1   3     -48.07183375       209078.827     0.998
                                                    -62.766     0.000

   7   2p3/2 -3/2  -2   9     -40.11646228       -35192.130    -0.998
   7   2p3/2 -1/2  -2   4     -40.11938293       -11594.522    -0.345
   7   2p1/2 -1/2   1   5     -40.75595005       -62012.665     0.344
   7   2p3/2  1/2  -2   3     -40.12232999        11868.995     0.320
   7   2p1/2  1/2   1   3     -40.75306814        61748.954    -0.319
   7   2p3/2  3/2  -2   3     -40.12530419        35181.529     0.998
                                                      0.160     0.000

   7   3s1/2 -1/2  -1  11      -4.49112530       -29940.140    -1.000
   7   3s1/2  1/2  -1   3      -4.51757876        29967.393     1.000
                                                     27.253    -0.000

   7   3p3/2 -3/2  -2  14      -2.38373532        -4285.150    -1.000
   7   3p3/2 -1/2  -2   4      -2.39061150        -1196.443    -0.578
   7   3p1/2 -1/2   1   5      -2.47938146        -7804.826     0.578
   7   3p3/2  1/2  -2   4      -2.39877727         2034.787    -0.002
   7   3p1/2  1/2   1   4      -2.47117644         6960.320     0.002
   7   3p3/2  3/2  -2   3      -2.40944510         4291.314     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -37.209
                                      (S)           -37.372
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002267


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360113331
                  INT       -0.0360113331     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001172575
                  INT       -0.0001172575     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000205848
                  INT        0.0000205848     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038039525
                  INT       -0.0038039525     RAT   1.0000000000
 IT   2  spin     DNS       -0.0066649375
                  INT       -0.0066649375     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000070148
                  INT        0.0000070148     RAT   1.0000000000
 IT   3  charge   DNS        0.0116507580
                  INT        0.0116507580     RAT   1.0000000000
 IT   3  spin     DNS       -0.0084489164
                  INT       -0.0084489164     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001525321
                  INT        0.0001525321     RAT   1.0000000000
 IT   4  charge   DNS        0.0120273478
                  INT        0.0120273478     RAT   1.0000000000
 IT   4  spin     DNS       -0.0062855351
                  INT       -0.0062855351     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000008498
                  INT       -0.0000008498     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631455458
                  INT       -0.0631455458     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014703922
                  INT       -0.0014703922     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000565014
                  INT       -0.0000565014     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676299956
                  INT       -0.0676299956     RAT   1.0000000000
 IT   6  spin     DNS        0.0002648443
                  INT        0.0002648443     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003147176
                  INT       -0.0003147176     RAT   1.0000000000
 IT   7  charge   DNS       -0.0585678172
                  INT       -0.0585678172     RAT   1.0000000000
 IT   7  spin     DNS        0.0120119021
                  INT        0.0120119021     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015083542
                  INT       -0.0015083542     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199969299
 <SCF>:     TOTDOSEF    25.4083637828  TOTDOSEFX   25.4083637828

 <CHRDNS>:  TOTNOS       9.0199969299  DQ          -0.0000030701
 <CHRDNS>:  TOTDOS      25.4083637828  TOTDOSX     25.4083637828


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000307 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70181847


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0527    0.0061  -0.0008  -0.00000  0.00000    -2.49 s     -0.01
  p    1.2491   1.5300    0.0877  -0.0013   0.00095 -0.00004    -0.01 ns     0.00
  d    1.3154   0.3135    0.1138   0.0020  -0.00182 -0.00000    -0.02 cor   -0.01
  f    0.3626   0.0597    0.0254   0.0012  -0.00038  0.00003   -0.02
 sum   3.0103   2.9559    0.2330   0.0010  -0.00125 -0.00001    -2.53 v+c   -2.54
 E_band         1.28355986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1063   0.5623    0.0065  -0.0011  -0.00000  0.00000    -5.94 s      3.63
  p    1.9638   0.6502    0.0573  -0.0022  -0.00043 -0.00008    -0.09 ns    -0.03
  d   16.4453   2.6146   -1.3972  -0.0378   0.09810 -0.00011     0.08 cor    3.60
  f    0.3543   0.0667    0.0237   0.0010  -0.00014  0.00004   -0.01
 sum  18.8698   3.8938   -1.3097  -0.0401   0.09753 -0.00016    -5.95 v+c   -2.35
 E_band         2.24089270 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0065  -0.0016  -0.00000  0.00000    -8.96 s      8.17
  p    1.8133   0.7175    0.0702  -0.0030  -0.00024 -0.00007    -0.05 ns    -0.05
  d   13.8950   3.5963   -0.0910  -0.0869   0.01898  0.00131     0.66 cor    8.13
  f    0.3441   0.0635    0.0234   0.0010  -0.00014  0.00004   -0.01
 sum  16.1551   4.9839    0.0090  -0.0905   0.01860  0.00127    -8.37 v+c   -0.24
 E_band         2.88516619 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6418    0.0065  -0.0018  -0.00000  0.00000   -10.20 s     10.58
  p    1.7571   0.7619    0.0750  -0.0031  -0.00015 -0.00007    -0.03 ns    -0.05
  d   11.6781   4.5953    0.6071  -0.1131  -0.00454  0.00101     0.86 cor   10.53
  f    0.3330   0.0606    0.0229   0.0010  -0.00012  0.00003   -0.01
 sum  13.8702   6.0597    0.7115  -0.1170  -0.00481  0.00098    -9.39 v+c    1.14
 E_band         3.50654817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0196  -0.0003  -0.00000  0.00000    -0.87 s      0.26
  p    1.4012   0.7388    0.0717  -0.0022  -0.00150  0.00001     0.02 ns    -0.00
  d    9.9841   2.5881    0.7108  -0.0019  -0.03215 -0.00014    -0.02 cor    0.26
  f    0.2867   0.0697    0.0088  -0.0007   0.00014 -0.00001    0.01
 sum  11.8577   3.9449    0.8109  -0.0050  -0.03350 -0.00014    -0.85 v+c   -0.59
 E_band         2.14774433 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0202  -0.0001  -0.00000 -0.00000     0.02 s     -0.55
  p    1.3531   0.7950    0.0740  -0.0019  -0.00147  0.00000     0.02 ns     0.00
  d   15.6697   3.5845    1.2232   0.0160  -0.03925 -0.00095    -0.33 cor   -0.55
  f    0.2751   0.0666    0.0082  -0.0007   0.00014 -0.00001    0.01
 sum  17.4889   5.0345    1.3256   0.0134  -0.04059 -0.00096    -0.28 v+c   -0.83
 E_band         2.78761914 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0210   0.0036  -0.00000 -0.00000    21.04 s    -37.37
  p    1.3522   0.8249    0.0722   0.0036  -0.00143 -0.00004    -0.09 ns     0.16
  d   22.4957   4.6091    2.7520   0.3885   0.12918 -0.00678    -4.28 cor  -37.21
  f    0.2639   0.0637    0.0082  -0.0005   0.00013 -0.00001   -0.01
 sum  24.3102   6.1140    2.8534   0.3952   0.12788 -0.00682    16.66 v+c  -20.55
 E_band         3.43970502 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4084   9.0200             0.0414           -0.00140
 E_band         4.88232224 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955949688812582     
 <SCF>:   QEL    21.893793158017434     
 <SCF>:   QEL    22.983936797823684     
 <SCF>:   QEL    24.059666220506713     
 <SCF>:   QEL    21.944855979830908     
 <SCF>:   QEL    23.034537469522739     
 <SCF>:   QEL    24.113964520649496     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01066   0.00746
       2   721  22  21.89379  -0.10621  -0.00000    1  -0.01066   0.00746
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01066   0.00746
       4   721  24  24.05967   0.05967  -0.00000    1  -0.01066   0.00746
       5   721  22  21.94486  -0.05514   0.00000    2   0.01066  -0.00746
       6   721  23  23.03454   0.03454  -0.00000    2   0.01066  -0.00746
       7   721  24  24.11396   0.11396   0.00000    2   0.01066  -0.00746

     total energy       -3094.24298850

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751083
 *******************************************************************************

     rms-error for type  1:  V =  2.4875D-04     B =  2.2317D-04
     rms-error for type  2:  V =  1.8966D-03     B =  2.7415D-04
     rms-error for type  3:  V =  3.6435D-04     B =  4.8611D-04
     rms-error for type  4:  V =  2.1416D-04     B =  1.0588D-03
     rms-error for type  5:  V =  1.6709D-04     B =  8.1700D-05
     rms-error for type  6:  V =  6.6987D-04     B =  1.8698D-03
     rms-error for type  7:  V =  9.4822D-04     B =  2.0382D-03
     iter.  40     average:  V =  1.8966D-03     B =  2.0382D-03

     execution time for last iteration        14.716 sec


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


 *******************************************************************************
  40 ERR 0.190E-02 0.204E-02 EF  0.70182  0.00000 D  25.408 M   0.0414  -0.0014
     ETOT      -3094.24298850    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386376     2     2    core     -
          Al     1  13   2  s  1/2      -6.750787     2     4    core     -
          Al     1  13   2  p  1/2      -3.993845
          Al     1  13   2  p  3/2      -3.961527     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613037     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123319     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679208
          Ti     2  22   2  p  3/2     -31.256205     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361542     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677964
          Ti     2  22   3  p  3/2      -1.629895     6    18    core     -

          V      3  23   1  s  1/2    -392.024963     2     2    core     -
          V      3  23   2  s  1/2     -42.980384     2     4    core     -
          V      3  23   2  p  1/2     -36.104737
          V      3  23   2  p  3/2     -35.584445     6    10    core     -
          V      3  23   3  s  1/2      -3.927841     2    12    core     -
          V      3  23   3  p  1/2      -2.071873
          V      3  23   3  p  3/2      -2.010465     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201761     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047701     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735858
          Cr     4  24   2  p  3/2     -40.102270     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487619     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457421
          Cr     4  24   3  p  3/2      -2.380725     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652084     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165253     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720822
          Ti     5  22   2  p  3/2     -31.297835     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395176     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709331
          Ti     5  22   3  p  3/2      -1.661036     6    18    core     -

          V      6  23   1  s  1/2    -392.059527     2     2    core     -
          V      6  23   2  s  1/2     -43.015644     2     4    core     -
          V      6  23   2  p  1/2     -36.139901
          V      6  23   2  p  3/2     -35.619612     6    10    core     -
          V      6  23   3  s  1/2      -3.957658     2    12    core     -
          V      6  23   3  p  1/2      -2.100169
          V      6  23   3  p  3/2      -2.038584     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221753     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066080     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754370
          Cr     7  24   2  p  3/2     -40.120771     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504322     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473356
          Cr     7  24   3  p  3/2      -2.396564     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638859      -345270.968    -0.997
   1   1s1/2  1/2  -1   2    -109.38636270       345270.983     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75080042       -23335.525    -1.000
   1   2s1/2  1/2  -1   3      -6.75077442        23335.497     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96154195        -3543.500    -1.000
   1   2p3/2 -1/2  -2   4      -3.96153180        -1182.098    -0.332
   1   2p1/2 -1/2   1   5      -3.99384024        -6003.622     0.332
   1   2p3/2  1/2  -2   3      -3.96152166         1180.237     0.334
   1   2p1/2  1/2   1   3      -3.99385039         6005.485    -0.334
   1   2p3/2  3/2  -2   3      -3.96151152         3543.498     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: -0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61304494     -1761355.662    -0.992
   2   1s1/2  1/2  -1   2    -355.61302853      1761355.775     0.992
                                                      0.113    -0.000

   2   2s1/2 -1/2  -1   8     -38.12368799      -154128.186    -0.999
   2   2s1/2  1/2  -1   3     -38.12295051       154132.145     0.999
                                                      3.958    -0.000

   2   2p3/2 -3/2  -2  10     -31.25650000       -25846.219    -0.998
   2   2p3/2 -1/2  -2   3     -31.25630344        -8625.590    -0.332
   2   2p1/2 -1/2   1   5     -31.67911174       -45058.523     0.331
   2   2p3/2  1/2  -2   3     -31.25610706         8605.487     0.334
   2   2p1/2  1/2   1   3     -31.67930439        45077.947    -0.333
   2   2p3/2  3/2  -2   3     -31.25591086        25846.890     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36263264       -21216.585    -1.000
   2   3s1/2  1/2  -1   3      -3.36045085        21216.139     1.000
                                                     -0.447     0.000

   2   3p3/2 -3/2  -2  14      -1.63097618        -2965.211    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023328        -1028.315    -0.292
   2   3p1/2 -1/2   1   5      -1.67762548        -5145.078     0.292
   2   3p3/2  1/2  -2   4      -1.62951300          953.346     0.372
   2   3p1/2  1/2   1   4      -1.67834664         5220.149    -0.372
   2   3p3/2  3/2  -2   3      -1.62881338         2965.089     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.597
                                      (S)             3.625
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001825

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02497420     -2023732.851    -0.991
   3   1s1/2  1/2  -1   2    -392.02495256      2023733.170     0.991
                                                      0.319    -0.000

   3   2s1/2 -1/2  -1   7     -42.98143535      -180151.987    -0.998
   3   2s1/2  1/2  -1   3     -42.97933304       180163.500     0.998
                                                     11.513    -0.000

   3   2p3/2 -3/2  -2   9     -35.58527481       -30275.094    -0.998
   3   2p3/2 -1/2  -2   3     -35.58472055       -10119.120    -0.330
   3   2p1/2 -1/2   1   5     -36.10446713       -52987.316     0.329
   3   2p3/2  1/2  -2   3     -35.58416745        10065.177     0.336
   3   2p1/2  1/2   1   3     -36.10500882        53039.286    -0.335
   3   2p3/2  3/2  -2   3     -35.58361549        30277.041     0.998
                                                     -0.025    -0.000

   3   3s1/2 -1/2  -1  10      -3.93057929       -25385.856    -1.000
   3   3s1/2  1/2  -1   3      -3.92510283        25382.346     1.000
                                                     -3.510     0.000

   3   3p3/2 -3/2  -2  14      -2.01314646        -3598.654    -1.000
   3   3p3/2 -1/2  -2   4      -2.01125138        -1299.214    -0.252
   3   3p1/2 -1/2   1   5      -2.07108345        -6220.249     0.252
   3   3p3/2  1/2  -2   4      -2.00946965         1122.022     0.407
   3   3p1/2  1/2   1   4      -2.07287038         6398.243    -0.407
   3   3p3/2  3/2  -2   3      -2.00778310         3597.832     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.277
                                      (S)             8.323
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001692

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20177823     -2312158.112    -0.990
   4   1s1/2  1/2  -1   2    -430.20174303      2312158.699     0.990
                                                      0.587    -0.000

   4   2s1/2 -1/2  -1   7     -48.04938359      -209098.764    -0.998
   4   2s1/2  1/2  -1   3     -48.04601948       209117.401     0.998
                                                     18.637    -0.000

   4   2p3/2 -3/2  -2   9     -40.10359112       -35184.701    -0.998
   4   2p3/2 -1/2  -2   4     -40.10270808       -11770.013    -0.329
   4   2p1/2 -1/2   1   5     -40.73542929       -61842.984     0.328
   4   2p3/2  1/2  -2   3     -40.10182745        11688.005     0.336
   4   2p1/2  1/2   1   3     -40.73629062        61921.798    -0.335
   4   2p3/2  3/2  -2   3     -40.10094920        35187.846     0.998
                                                     -0.047    -0.000

   4   3s1/2 -1/2  -1  11      -4.49157828       -29941.970    -1.000
   4   3s1/2  1/2  -1   3      -4.48366065        29934.016     1.000
                                                     -7.954     0.000

   4   3p3/2 -3/2  -2  14      -2.38457617        -4284.800    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183055        -1567.216    -0.240
   4   3p1/2 -1/2   1   5      -2.45630931        -7421.334     0.239
   4   3p3/2  1/2  -2   4      -2.37927458         1324.109     0.418
   4   3p1/2  1/2   1   4      -2.45887673         7666.226    -0.418
   4   3p3/2  3/2  -2   3      -2.37687373         4283.011     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.218
                                      (S)            11.270
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000965

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65209264     -1761353.272    -0.992
   5   1s1/2  1/2  -1   2    -355.65207566      1761353.347     0.992
                                                      0.075    -0.000

   5   2s1/2 -1/2  -1   8     -38.16525835      -154128.454    -0.999
   5   2s1/2  1/2  -1   2     -38.16524763       154128.432     0.999
                                                     -0.023     0.000

   5   2p3/2 -3/2  -2  10     -31.29784293       -25845.766    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783773        -8615.522    -0.333
   5   2p1/2 -1/2   1   5     -31.72081924       -45066.572     0.332
   5   2p3/2  1/2  -2   3     -31.29783252         8614.986     0.333
   5   2p1/2  1/2   1   3     -31.72082451        45067.115    -0.332
   5   2p3/2  3/2  -2   2     -31.29782731        25845.759     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39519960       -21263.522    -1.000
   5   3s1/2  1/2  -1   3      -3.39515267        21263.644     1.000
                                                      0.122    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106561        -2976.125    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104615         -993.058    -0.332
   5   3p1/2 -1/2   1   5      -1.70932148        -5202.816     0.332
   5   3p3/2  1/2  -2   3      -1.66102671          991.046     0.334
   5   3p1/2  1/2   1   3      -1.70934064         5204.775    -0.334
   5   3p3/2  3/2  -2   3      -1.66100729         2976.177     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.174
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000239

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05953061     -2023733.554    -0.991
   6   1s1/2  1/2  -1   2    -392.05952303      2023733.554     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01547894      -180158.894    -0.998
   6   2s1/2  1/2  -1   3     -43.01580832       180157.057     0.998
                                                     -1.837     0.000

   6   2p3/2 -3/2  -2   9     -35.61948473       -30276.081    -0.998
   6   2p3/2 -1/2  -2   3     -35.61956987       -10087.826    -0.333
   6   2p1/2 -1/2   1   5     -36.13994255       -53017.148     0.332
   6   2p3/2  1/2  -2   3     -35.61965504        10096.130     0.332
   6   2p1/2  1/2   1   3     -36.13985924        53009.161    -0.331
   6   2p3/2  3/2  -2   3     -35.61974023        30275.767     0.998
                                                      0.004     0.000

   6   3s1/2 -1/2  -1  10      -3.95723941       -25418.875    -1.000
   6   3s1/2  1/2  -1   3      -3.95807650        25419.508     1.000
                                                      0.632    -0.000

   6   3p3/2 -3/2  -2  14      -2.03817815        -3606.749    -1.000
   6   3p3/2 -1/2  -2   4      -2.03844619        -1189.180    -0.345
   6   3p1/2 -1/2   1   5      -2.10030682        -6348.232     0.345
   6   3p3/2  1/2  -2   3      -2.03871658         1215.889     0.321
   6   3p1/2  1/2   1   3      -2.10003539         6321.356    -0.321
   6   3p3/2  3/2  -2   3      -2.03898938         3606.918     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.198
                                      (S)            -1.205
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000114

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22172199     -2312163.677    -0.990
   7   1s1/2  1/2  -1   2    -430.22178353      2312161.780     0.990
                                                     -1.896     0.000

   7   2s1/2 -1/2  -1   7     -48.06032278      -209142.192    -0.998
   7   2s1/2  1/2  -1   3     -48.07183812       209078.141     0.998
                                                    -64.051     0.000

   7   2p3/2 -3/2  -2   9     -40.11626054       -35192.235    -0.998
   7   2p3/2 -1/2  -2   4     -40.11924037       -11591.830    -0.345
   7   2p1/2 -1/2   1   5     -40.75586924       -62015.240     0.344
   7   2p3/2  1/2  -2   3     -40.12224769        11871.917     0.320
   7   2p1/2  1/2   1   3     -40.75292840        61746.135    -0.319
   7   2p3/2  3/2  -2   3     -40.12528328        35181.417     0.998
                                                      0.164     0.000

   7   3s1/2 -1/2  -1  11      -4.49082403       -29939.641    -1.000
   7   3s1/2  1/2  -1   3      -4.51782044        29967.435     1.000
                                                     27.794    -0.000

   7   3p3/2 -3/2  -2  14      -2.38344585        -4285.043    -1.000
   7   3p3/2 -1/2  -2   4      -2.39043266        -1194.562    -0.582
   7   3p1/2 -1/2   1   5      -2.47950913        -7806.675     0.582
   7   3p3/2  1/2  -2   4      -2.39875013         2051.122    -0.010
   7   3p1/2  1/2   1   4      -2.47115162         6943.831     0.010
   7   3p3/2  3/2  -2   3      -2.40968384         4291.330     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -37.987
                                      (S)           -38.153
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002308


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360006146
                  INT       -0.0360006146     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001264023
                  INT       -0.0001264023     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000211672
                  INT        0.0000211672     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038003219
                  INT       -0.0038003219     RAT   1.0000000000
 IT   2  spin     DNS       -0.0068244227
                  INT       -0.0068244227     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000054411
                  INT        0.0000054411     RAT   1.0000000000
 IT   3  charge   DNS        0.0116808855
                  INT        0.0116808855     RAT   1.0000000000
 IT   3  spin     DNS       -0.0087238092
                  INT       -0.0087238092     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001577259
                  INT        0.0001577259     RAT   1.0000000000
 IT   4  charge   DNS        0.0120320396
                  INT        0.0120320396     RAT   1.0000000000
 IT   4  spin     DNS       -0.0064859133
                  INT       -0.0064859133     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000031639
                  INT       -0.0000031639     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631224235
                  INT       -0.0631224235     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015236480
                  INT       -0.0015236480     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000566121
                  INT       -0.0000566121     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675777202
                  INT       -0.0675777202     RAT   1.0000000000
 IT   6  spin     DNS        0.0003048646
                  INT        0.0003048646     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003294851
                  INT       -0.0003294851     RAT   1.0000000000
 IT   7  charge   DNS       -0.0584004769
                  INT       -0.0584004769     RAT   1.0000000000
 IT   7  spin     DNS        0.0122962676
                  INT        0.0122962676     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015412695
                  INT       -0.0015412695     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0202099158
 <SCF>:     TOTDOSEF    25.4080527869  TOTDOSEFX   25.4080527869

 <CHRDNS>:  TOTNOS       9.0202099158  DQ           0.0002099158
 <CHRDNS>:  TOTDOS      25.4080527869  TOTDOSX     25.4080527869


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00020992 els.
 E_F CORRECTION     -0.00000826
 NEW FERMI ENERGY    0.70181021


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0062  -0.0009  -0.00000  0.00000    -2.62 s     -0.01
  p    1.2492   1.5300    0.0900  -0.0014   0.00097 -0.00004    -0.01 ns     0.00
  d    1.3153   0.3135    0.1176   0.0020  -0.00183 -0.00000    -0.02 cor   -0.01
  f    0.3625   0.0597    0.0263   0.0013  -0.00037  0.00003   -0.02
 sum   3.0101   2.9559    0.2401   0.0011  -0.00124 -0.00001    -2.67 v+c   -2.68
 E_band         1.28355838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0066  -0.0011  -0.00000  0.00000    -6.03 s      3.63
  p    1.9644   0.6502    0.0583  -0.0022  -0.00047 -0.00009    -0.09 ns    -0.03
  d   16.4601   2.6145   -1.4565  -0.0382   0.10117 -0.00013     0.08 cor    3.60
  f    0.3543   0.0667    0.0245   0.0011  -0.00012  0.00004   -0.01
 sum  18.8852   3.8938   -1.3671  -0.0405   0.10057 -0.00018    -6.05 v+c   -2.45
 E_band         2.24085522 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6067    0.0066  -0.0017  -0.00000  0.00000    -9.18 s      8.32
  p    1.8139   0.7175    0.0716  -0.0030  -0.00027 -0.00007    -0.05 ns    -0.05
  d   13.9002   3.5963   -0.1087  -0.0890   0.01947  0.00134     0.68 cor    8.28
  f    0.3441   0.0635    0.0242   0.0011  -0.00013  0.00004   -0.01
 sum  16.1609   4.9839   -0.0064  -0.0926   0.01908  0.00130    -8.56 v+c   -0.29
 E_band         2.88515396 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6418    0.0067  -0.0019  -0.00000  0.00000   -10.74 s     11.27
  p    1.7576   0.7619    0.0767  -0.0032  -0.00018 -0.00007    -0.03 ns    -0.05
  d   11.6790   4.5953    0.6283  -0.1195  -0.00577  0.00106     0.90 cor   11.22
  f    0.3329   0.0606    0.0237   0.0010  -0.00011  0.00004   -0.01
 sum  13.8716   6.0597    0.7354  -0.1235  -0.00605  0.00103    -9.89 v+c    1.33
 E_band         3.50650242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0202  -0.0002  -0.00000  0.00000    -0.83 s      0.17
  p    1.4016   0.7388    0.0736  -0.0022  -0.00155  0.00001     0.02 ns    -0.00
  d    9.9852   2.5881    0.7347  -0.0015  -0.03343 -0.00014    -0.02 cor    0.17
  f    0.2868   0.0697    0.0090  -0.0007   0.00016 -0.00001    0.01
 sum  11.8592   3.9449    0.8374  -0.0047  -0.03482 -0.00014    -0.82 v+c   -0.64
 E_band         2.14773924 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0208  -0.0000  -0.00000 -0.00000     0.41 s     -1.20
  p    1.3534   0.7949    0.0758  -0.0018  -0.00153  0.00000     0.02 ns     0.01
  d   15.6710   3.5845    1.2793   0.0209  -0.04112 -0.00108    -0.38 cor   -1.20
  f    0.2751   0.0666    0.0084  -0.0007   0.00015 -0.00001    0.01
 sum  17.4906   5.0345    1.3844   0.0184  -0.04249 -0.00108     0.06 v+c   -1.14
 E_band         2.78761655 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0216   0.0037  -0.00000 -0.00000    21.48 s    -38.15
  p    1.3525   0.8249    0.0742   0.0036  -0.00149 -0.00004    -0.09 ns     0.17
  d   22.4809   4.6091    2.8223   0.3969   0.13140 -0.00693    -4.37 cor  -37.99
  f    0.2639   0.0637    0.0084  -0.0005   0.00015 -0.00001   -0.01
 sum  24.2958   6.1140    2.9265   0.4037   0.13006 -0.00697    17.00 v+c  -20.98
 E_band         3.43965800 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4081   9.0200             0.0428           -0.00146
 E_band         4.88229151 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955948559711908     
 <SCF>:   QEL    21.893782222935830     
 <SCF>:   QEL    22.983927963717324     
 <SCF>:   QEL    24.059654932207653     
 <SCF>:   QEL    21.944861951099831     
 <SCF>:   QEL    23.034523225088027     
 <SCF>:   QEL    24.113995727740857     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01066   0.00747
       2   721  22  21.89378  -0.10622  -0.00000    1  -0.01066   0.00747
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01066   0.00747
       4   721  24  24.05965   0.05965   0.00000    1  -0.01066   0.00747
       5   721  22  21.94486  -0.05514  -0.00000    2   0.01066  -0.00747
       6   721  23  23.03452   0.03452   0.00000    2   0.01066  -0.00747
       7   721  24  24.11400   0.11400  -0.00000    2   0.01066  -0.00747

     total energy       -3094.24299071

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751081
 *******************************************************************************

     rms-error for type  1:  V =  2.3216D-04     B =  1.7297D-04
     rms-error for type  2:  V =  1.5544D-03     B =  1.3182D-04
     rms-error for type  3:  V =  3.7419D-04     B =  6.5062D-04
     rms-error for type  4:  V =  2.0679D-04     B =  1.0392D-03
     rms-error for type  5:  V =  1.4066D-04     B =  1.8123D-04
     rms-error for type  6:  V =  2.9360D-04     B =  1.5082D-03
     rms-error for type  7:  V =  3.0439D-04     B =  2.0970D-03
     iter.  41     average:  V =  1.5544D-03     B =  2.0970D-03

     execution time for last iteration        14.826 sec


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


 *******************************************************************************
  41 ERR 0.155E-02 0.210E-02 EF  0.70181 -0.00001 D  25.408 M   0.0428  -0.0015
     ETOT      -3094.24299071    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386376     2     2    core     -
          Al     1  13   2  s  1/2      -6.750790     2     4    core     -
          Al     1  13   2  p  1/2      -3.993848
          Al     1  13   2  p  3/2      -3.961529     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613047     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123322     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679211
          Ti     2  22   2  p  3/2     -31.256209     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361544     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677967
          Ti     2  22   3  p  3/2      -1.629898     6    18    core     -

          V      3  23   1  s  1/2    -392.024983     2     2    core     -
          V      3  23   2  s  1/2     -42.980392     2     4    core     -
          V      3  23   2  p  1/2     -36.104746
          V      3  23   2  p  3/2     -35.584455     6    10    core     -
          V      3  23   3  s  1/2      -3.927842     2    12    core     -
          V      3  23   3  p  1/2      -2.071874
          V      3  23   3  p  3/2      -2.010466     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201789     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047711     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735869
          Cr     4  24   2  p  3/2     -40.102281     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487619     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457421
          Cr     4  24   3  p  3/2      -2.380725     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652087     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165252     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720821
          Ti     5  22   2  p  3/2     -31.297835     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395177     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709332
          Ti     5  22   3  p  3/2      -1.661037     6    18    core     -

          V      6  23   1  s  1/2    -392.059534     2     2    core     -
          V      6  23   2  s  1/2     -43.015645     2     4    core     -
          V      6  23   2  p  1/2     -36.139903
          V      6  23   2  p  3/2     -35.619614     6    10    core     -
          V      6  23   3  s  1/2      -3.957658     2    12    core     -
          V      6  23   3  p  1/2      -2.100169
          V      6  23   3  p  3/2      -2.038584     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221767     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066080     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754372
          Cr     7  24   2  p  3/2     -40.120773     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504321     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473355
          Cr     7  24   3  p  3/2      -2.396563     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638899      -345270.970    -0.997
   1   1s1/2  1/2  -1   2    -109.38636289       345270.985     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75080336       -23335.523    -1.000
   1   2s1/2  1/2  -1   3      -6.75077713        23335.494     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96154450        -3543.499    -1.000
   1   2p3/2 -1/2  -2   4      -3.96153426        -1182.106    -0.332
   1   2p1/2 -1/2   1   5      -3.99384260        -6003.612     0.332
   1   2p3/2  1/2  -2   3      -3.96152403         1180.229     0.334
   1   2p1/2  1/2   1   3      -3.99385285         6005.492    -0.334
   1   2p3/2  3/2  -2   3      -3.96151380         3543.497     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: -0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61305524     -1761355.674    -0.992
   2   1s1/2  1/2  -1   2    -355.61303878      1761355.787     0.992
                                                      0.113    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369116      -154128.196    -0.999
   2   2s1/2  1/2  -1   3     -38.12295299       154132.158     0.999
                                                      3.962    -0.000

   2   2p3/2 -3/2  -2  10     -31.25650383       -25846.221    -0.998
   2   2p3/2 -1/2  -2   3     -31.25630709        -8625.600    -0.332
   2   2p1/2 -1/2   1   5     -31.67911526       -45058.518     0.331
   2   2p3/2  1/2  -2   3     -31.25611052         8605.479     0.334
   2   2p1/2  1/2   1   3     -31.67930808        45077.961    -0.333
   2   2p3/2  3/2  -2   3     -31.25591413        25846.893     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36263633       -21216.578    -1.000
   2   3s1/2  1/2  -1   3      -3.36045266        21216.130     1.000
                                                     -0.448     0.000

   2   3p3/2 -3/2  -2  14      -1.63098011        -2965.210    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023657        -1028.351    -0.292
   2   3p1/2 -1/2   1   5      -1.67762821        -5145.039     0.292
   2   3p3/2  1/2  -2   4      -1.62951568          953.318     0.372
   2   3p1/2  1/2   1   4      -1.67834997         5220.173    -0.372
   2   3p3/2  3/2  -2   3      -1.62881550         2965.087     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.599
                                      (S)             3.628
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001826

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02499416     -2023732.869    -0.991
   3   1s1/2  1/2  -1   2    -392.02497244      2023733.188     0.991
                                                      0.320    -0.000

   3   2s1/2 -1/2  -1   7     -42.98144559      -180151.999    -0.998
   3   2s1/2  1/2  -1   3     -42.97933894       180163.535     0.998
                                                     11.537    -0.000

   3   2p3/2 -3/2  -2   9     -35.58528590       -30275.097    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473049       -10119.178    -0.330
   3   2p1/2 -1/2   1   5     -36.10447604       -52987.271     0.329
   3   2p3/2  1/2  -2   3     -35.58417624        10065.123     0.336
   3   2p1/2  1/2   1   3     -36.10501886        53039.348    -0.335
   3   2p3/2  3/2  -2   3     -35.58362315        30277.049     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93058626       -25385.863    -1.000
   3   3s1/2  1/2  -1   3      -3.92509855        25382.347     1.000
                                                     -3.517     0.000

   3   3p3/2 -3/2  -2  14      -2.01315328        -3598.655    -1.000
   3   3p3/2 -1/2  -2   4      -2.01125409        -1299.444    -0.252
   3   3p1/2 -1/2   1   5      -2.07108339        -6220.021     0.252
   3   3p3/2  1/2  -2   4      -2.00946873         1121.885     0.408
   3   3p1/2  1/2   1   4      -2.07287396         6398.383    -0.407
   3   3p3/2  3/2  -2   3      -2.00777892         3597.832     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.294
                                      (S)             8.340
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001696

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20180620     -2312158.139    -0.990
   4   1s1/2  1/2  -1   2    -430.20177083      2312158.728     0.990
                                                      0.589    -0.000

   4   2s1/2 -1/2  -1   7     -48.04939762      -209098.775    -0.998
   4   2s1/2  1/2  -1   3     -48.04602348       209117.467     0.998
                                                     18.692    -0.000

   4   2p3/2 -3/2  -2   9     -40.10360623       -35184.705    -0.998
   4   2p3/2 -1/2  -2   4     -40.10272055       -11770.140    -0.329
   4   2p1/2 -1/2   1   5     -40.73543937       -61842.880     0.328
   4   2p3/2  1/2  -2   3     -40.10183729        11687.887     0.336
   4   2p1/2  1/2   1   3     -40.73630327        61921.930    -0.335
   4   2p3/2  3/2  -2   3     -40.10095642        35187.860     0.998
                                                     -0.047    -0.000

   4   3s1/2 -1/2  -1  11      -4.49159013       -29941.984    -1.000
   4   3s1/2  1/2  -1   3      -4.48364883        29934.008     1.000
                                                     -7.976     0.000

   4   3p3/2 -3/2  -2  14      -2.38458773        -4284.804    -1.000
   4   3p3/2 -1/2  -2   4      -2.38183333        -1567.688    -0.239
   4   3p1/2 -1/2   1   5      -2.45630658        -7420.860     0.239
   4   3p3/2  1/2  -2   4      -2.37926979         1323.848     0.418
   4   3p1/2  1/2   1   4      -2.45888161         7666.491    -0.418
   4   3p3/2  3/2  -2   3      -2.37686222         4283.010     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.253
                                      (S)            11.304
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000968

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65209531     -1761353.279    -0.992
   5   1s1/2  1/2  -1   2    -355.65207823      1761353.354     0.992
                                                      0.075    -0.000

   5   2s1/2 -1/2  -1   8     -38.16525760      -154128.459    -0.999
   5   2s1/2  1/2  -1   2     -38.16524686       154128.436     0.999
                                                     -0.023     0.000

   5   2p3/2 -3/2  -2  10     -31.29784248       -25845.767    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783725        -8615.523    -0.333
   5   2p1/2 -1/2   1   5     -31.72081877       -45066.573     0.332
   5   2p3/2  1/2  -2   3     -31.29783203         8614.986     0.333
   5   2p1/2  1/2   1   3     -31.72082406        45067.118    -0.332
   5   2p3/2  3/2  -2   2     -31.29782680        25845.760     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520003       -21263.517    -1.000
   5   3s1/2  1/2  -1   3      -3.39515305        21263.639     1.000
                                                      0.122    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106615        -2976.124    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104667         -993.059    -0.332
   5   3p1/2 -1/2   1   5      -1.70932196        -5202.814     0.332
   5   3p3/2  1/2  -2   3      -1.66102720          991.045     0.334
   5   3p1/2  1/2   1   3      -1.70934114         5204.774    -0.334
   5   3p3/2  3/2  -2   3      -1.66100775         2976.176     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.174
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000240

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05953772     -2023733.565    -0.991
   6   1s1/2  1/2  -1   2    -392.05953003      2023733.564     0.991
                                                     -0.001     0.000

   6   2s1/2 -1/2  -1   7     -43.01547490      -180158.934    -0.998
   6   2s1/2  1/2  -1   3     -43.01581486       180157.037     0.998
                                                     -1.896     0.000

   6   2p3/2 -3/2  -2   9     -35.61948243       -30276.088    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957032       -10087.692    -0.333
   6   2p1/2 -1/2   1   5     -36.13994578       -53017.281     0.332
   6   2p3/2  1/2  -2   3     -35.61965825        10096.265     0.332
   6   2p1/2  1/2   1   3     -36.13985977        53009.036    -0.331
   6   2p3/2  3/2  -2   3     -35.61974620        30275.765     0.998
                                                      0.004     0.000

   6   3s1/2 -1/2  -1  10      -3.95722554       -25418.863    -1.000
   6   3s1/2  1/2  -1   3      -3.95808994        25419.515     1.000
                                                      0.653    -0.000

   6   3p3/2 -3/2  -2  14      -2.03816465        -3606.746    -1.000
   6   3p3/2 -1/2  -2   4      -2.03844141        -1188.758    -0.345
   6   3p1/2 -1/2   1   5      -2.10031125        -6348.656     0.345
   6   3p3/2  1/2  -2   3      -2.03872068         1216.345     0.321
   6   3p1/2  1/2   1   3      -2.10003091         6320.897    -0.321
   6   3p3/2  3/2  -2   3      -2.03900252         3606.920     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.238
                                      (S)            -1.245
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000120

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22173630     -2312163.701    -0.990
   7   1s1/2  1/2  -1   2    -430.22179789      2312161.801     0.990
                                                     -1.900     0.000

   7   2s1/2 -1/2  -1   7     -48.06031155      -209142.282    -0.998
   7   2s1/2  1/2  -1   3     -48.07185011       209078.101     0.998
                                                    -64.181     0.000

   7   2p3/2 -3/2  -2   9     -40.11625335       -35192.252    -0.998
   7   2p3/2 -1/2  -2   4     -40.11923912       -11591.562    -0.345
   7   2p1/2 -1/2   1   5     -40.75587433       -62015.509     0.344
   7   2p3/2  1/2  -2   3     -40.12225249        11872.213     0.320
   7   2p1/2  1/2   1   3     -40.75292757        61745.863    -0.319
   7   2p3/2  3/2  -2   3     -40.12529425        35181.412     0.998
                                                      0.164     0.000

   7   3s1/2 -1/2  -1  11      -4.49079581       -29939.598    -1.000
   7   3s1/2  1/2  -1   3      -4.51784665        29967.450     1.000
                                                     27.851    -0.000

   7   3p3/2 -3/2  -2  14      -2.38341875        -4285.034    -1.000
   7   3p3/2 -1/2  -2   4      -2.39041657        -1194.379    -0.583
   7   3p1/2 -1/2   1   5      -2.47952387        -7806.859     0.583
   7   3p3/2  1/2  -2   4      -2.39874918         2052.764    -0.010
   7   3p1/2  1/2   1   4      -2.47115115         6942.177     0.011
   7   3p3/2  3/2  -2   3      -2.40970959         4291.334     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -38.063
                                      (S)           -38.230
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002312


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359958348
                  INT       -0.0359958348     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001280436
                  INT       -0.0001280436     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000211938
                  INT        0.0000211938     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038045445
                  INT       -0.0038045445     RAT   1.0000000000
 IT   2  spin     DNS       -0.0068344281
                  INT       -0.0068344281     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000049269
                  INT        0.0000049269     RAT   1.0000000000
 IT   3  charge   DNS        0.0116942886
                  INT        0.0116942886     RAT   1.0000000000
 IT   3  spin     DNS       -0.0087477527
                  INT       -0.0087477527     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001581574
                  INT        0.0001581574     RAT   1.0000000000
 IT   4  charge   DNS        0.0120508084
                  INT        0.0120508084     RAT   1.0000000000
 IT   4  spin     DNS       -0.0065058291
                  INT       -0.0065058291     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000032117
                  INT       -0.0000032117     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631085940
                  INT       -0.0631085940     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015312604
                  INT       -0.0015312604     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000564507
                  INT       -0.0000564507     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675578253
                  INT       -0.0675578253     RAT   1.0000000000
 IT   6  spin     DNS        0.0003015474
                  INT        0.0003015474     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003301913
                  INT       -0.0003301913     RAT   1.0000000000
 IT   7  charge   DNS       -0.0583710603
                  INT       -0.0583710603     RAT   1.0000000000
 IT   7  spin     DNS        0.0123110082
                  INT        0.0123110082     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015434396
                  INT       -0.0015434396     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200323207
 <SCF>:     TOTDOSEF    25.4089958910  TOTDOSEFX   25.4089958910

 <CHRDNS>:  TOTNOS       9.0200323207  DQ           0.0000323207
 <CHRDNS>:  TOTDOS      25.4089958910  TOTDOSX     25.4089958910


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003232 els.
 E_F CORRECTION     -0.00000127
 NEW FERMI ENERGY    0.70180894


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0062  -0.0009  -0.00000  0.00000    -2.63 s     -0.01
  p    1.2493   1.5300    0.0902  -0.0014   0.00097 -0.00004    -0.01 ns     0.00
  d    1.3151   0.3135    0.1179   0.0020  -0.00183 -0.00000    -0.02 cor   -0.01
  f    0.3625   0.0597    0.0264   0.0013  -0.00037  0.00003   -0.02
 sum   3.0101   2.9559    0.2406   0.0011  -0.00123 -0.00001    -2.68 v+c   -2.69
 E_band         1.28355846 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0066  -0.0011  -0.00000  0.00000    -6.04 s      3.63
  p    1.9651   0.6502    0.0582  -0.0022  -0.00047 -0.00009    -0.09 ns    -0.03
  d   16.4660   2.6145   -1.4622  -0.0382   0.10145 -0.00013     0.08 cor    3.60
  f    0.3543   0.0667    0.0246   0.0011  -0.00012  0.00004   -0.01
 sum  18.8917   3.8938   -1.3728  -0.0405   0.10086 -0.00018    -6.06 v+c   -2.46
 E_band         2.24086884 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6067    0.0066  -0.0017  -0.00000  0.00000    -9.20 s      8.34
  p    1.8144   0.7175    0.0716  -0.0030  -0.00027 -0.00007    -0.05 ns    -0.05
  d   13.9047   3.5963   -0.1107  -0.0893   0.01953  0.00134     0.68 cor    8.29
  f    0.3440   0.0635    0.0242   0.0011  -0.00012  0.00004   -0.01
 sum  16.1660   4.9839   -0.0083  -0.0929   0.01914  0.00130    -8.59 v+c   -0.29
 E_band         2.88515647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0067  -0.0019  -0.00000  0.00000   -10.78 s     11.30
  p    1.7581   0.7619    0.0767  -0.0032  -0.00018 -0.00007    -0.03 ns    -0.05
  d   11.6817   4.5953    0.6292  -0.1198  -0.00582  0.00107     0.90 cor   11.25
  f    0.3329   0.0606    0.0237   0.0010  -0.00011  0.00004   -0.01
 sum  13.8748   6.0596    0.7364  -0.1239  -0.00610  0.00104    -9.92 v+c    1.33
 E_band         3.50648775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0202  -0.0002  -0.00000  0.00000    -0.83 s      0.17
  p    1.4019   0.7388    0.0737  -0.0022  -0.00156  0.00001     0.02 ns    -0.00
  d    9.9852   2.5881    0.7362  -0.0015  -0.03351 -0.00014    -0.02 cor    0.17
  f    0.2868   0.0697    0.0090  -0.0007   0.00016 -0.00001    0.01
 sum  11.8596   3.9449    0.8391  -0.0047  -0.03491 -0.00014    -0.82 v+c   -0.65
 E_band         2.14774033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0209  -0.0000  -0.00000 -0.00000     0.43 s     -1.24
  p    1.3538   0.7949    0.0759  -0.0018  -0.00153  0.00000     0.02 ns     0.01
  d   15.6697   3.5845    1.2832   0.0212  -0.04128 -0.00109    -0.39 cor   -1.24
  f    0.2751   0.0666    0.0084  -0.0007   0.00015 -0.00001    0.01
 sum  17.4897   5.0345    1.3884   0.0187  -0.04266 -0.00109     0.08 v+c   -1.16
 E_band         2.78760977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0217   0.0037  -0.00000 -0.00000    21.52 s    -38.23
  p    1.3528   0.8249    0.0743   0.0037  -0.00149 -0.00004    -0.09 ns     0.17
  d   22.4764   4.6091    2.8280   0.3977   0.13146 -0.00694    -4.38 cor  -38.06
  f    0.2640   0.0637    0.0084  -0.0005   0.00015 -0.00001   -0.01
 sum  24.2916   6.1140    2.9323   0.4045   0.13012 -0.00699    17.03 v+c  -21.03
 E_band         3.43966764 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4090   9.0200             0.0429           -0.00146
 E_band         4.88228892 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955948885938172     
 <SCF>:   QEL    21.893813826585504     
 <SCF>:   QEL    22.983936301448949     
 <SCF>:   QEL    24.059631413964262     
 <SCF>:   QEL    21.944864922817736     
 <SCF>:   QEL    23.034510771232235     
 <SCF>:   QEL    24.114023822632237     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89381  -0.10619  -0.00000    1  -0.01067   0.00747
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01067   0.00747
       4   721  24  24.05963   0.05963   0.00000    1  -0.01067   0.00747
       5   721  22  21.94486  -0.05514   0.00000    2   0.01067  -0.00747
       6   721  23  23.03451   0.03451   0.00000    2   0.01067  -0.00747
       7   721  24  24.11402   0.11402   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299065

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751081
 *******************************************************************************

     rms-error for type  1:  V =  2.4869D-04     B =  1.7114D-04
     rms-error for type  2:  V =  1.0900D-03     B =  1.2898D-04
     rms-error for type  3:  V =  2.3501D-04     B =  6.5875D-04
     rms-error for type  4:  V =  1.0284D-04     B =  1.0402D-03
     rms-error for type  5:  V =  1.4250D-04     B =  1.8475D-04
     rms-error for type  6:  V =  1.0302D-04     B =  1.4857D-03
     rms-error for type  7:  V =  7.5685D-05     B =  2.1031D-03
     iter.  42     average:  V =  1.0900D-03     B =  2.1031D-03

     execution time for last iteration        14.694 sec


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


 *******************************************************************************
  42 ERR 0.109E-02 0.210E-02 EF  0.70181 -0.00000 D  25.409 M   0.0429  -0.0015
     ETOT      -3094.24299065    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386376     2     2    core     -
          Al     1  13   2  s  1/2      -6.750795     2     4    core     -
          Al     1  13   2  p  1/2      -3.993852
          Al     1  13   2  p  3/2      -3.961533     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613061     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123322     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679213
          Ti     2  22   2  p  3/2     -31.256211     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677969
          Ti     2  22   3  p  3/2      -1.629899     6    18    core     -

          V      3  23   1  s  1/2    -392.025017     2     2    core     -
          V      3  23   2  s  1/2     -42.980405     2     4    core     -
          V      3  23   2  p  1/2     -36.104761
          V      3  23   2  p  3/2     -35.584469     6    10    core     -
          V      3  23   3  s  1/2      -3.927843     2    12    core     -
          V      3  23   3  p  1/2      -2.071875
          V      3  23   3  p  3/2      -2.010467     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201843     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047730     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735893
          Cr     4  24   2  p  3/2     -40.102305     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487623     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457424
          Cr     4  24   3  p  3/2      -2.380728     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652091     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165251     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720820
          Ti     5  22   2  p  3/2     -31.297834     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395177     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709332
          Ti     5  22   3  p  3/2      -1.661038     6    18    core     -

          V      6  23   1  s  1/2    -392.059549     2     2    core     -
          V      6  23   2  s  1/2     -43.015649     2     4    core     -
          V      6  23   2  p  1/2     -36.139908
          V      6  23   2  p  3/2     -35.619620     6    10    core     -
          V      6  23   3  s  1/2      -3.957659     2    12    core     -
          V      6  23   3  p  1/2      -2.100170
          V      6  23   3  p  3/2      -2.038585     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221787     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066075     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754370
          Cr     7  24   2  p  3/2     -40.120770     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504314     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473349
          Cr     7  24   3  p  3/2      -2.396557     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38638955      -345270.974    -0.997
   1   1s1/2  1/2  -1   2    -109.38636306       345270.989     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75080844       -23335.518    -1.000
   1   2s1/2  1/2  -1   3      -6.75078178        23335.489     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96154889        -3543.498    -1.000
   1   2p3/2 -1/2  -2   4      -3.96153848        -1182.122    -0.332
   1   2p1/2 -1/2   1   5      -3.99384663        -6003.595     0.332
   1   2p3/2  1/2  -2   3      -3.96152807         1180.213     0.334
   1   2p1/2  1/2   1   3      -3.99385705         6005.506    -0.334
   1   2p3/2  3/2  -2   3      -3.96151767         3543.496     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: -0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61306904     -1761355.696    -0.992
   2   1s1/2  1/2  -1   2    -355.61305250      1761355.809     0.992
                                                      0.113    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369220      -154128.213    -0.999
   2   2s1/2  1/2  -1   3     -38.12295264       154132.182     0.999
                                                      3.969    -0.000

   2   2p3/2 -3/2  -2  10     -31.25650603       -25846.226    -0.998
   2   2p3/2 -1/2  -2   3     -31.25630891        -8625.621    -0.332
   2   2p1/2 -1/2   1   5     -31.67911681       -45058.509     0.331
   2   2p3/2  1/2  -2   3     -31.25611197         8605.461     0.334
   2   2p1/2  1/2   1   3     -31.67931000        45077.988    -0.333
   2   2p3/2  3/2  -2   3     -31.25591522        25846.899     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36263911       -21216.561    -1.000
   2   3s1/2  1/2  -1   3      -3.36045168        21216.110     1.000
                                                     -0.450     0.000

   2   3p3/2 -3/2  -2  14      -1.63098343        -2965.207    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023861        -1028.421    -0.292
   2   3p1/2 -1/2   1   5      -1.67762912        -5144.961     0.292
   2   3p3/2  1/2  -2   4      -1.62951651          953.262     0.372
   2   3p1/2  1/2   1   4      -1.67835210         5220.222    -0.372
   2   3p3/2  3/2  -2   3      -1.62881519         2965.083     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.604
                                      (S)             3.632
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001828

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02502798     -2023732.901    -0.991
   3   1s1/2  1/2  -1   2    -392.02500611      2023733.222     0.991
                                                      0.321    -0.000

   3   2s1/2 -1/2  -1   7     -42.98146228      -180152.018    -0.998
   3   2s1/2  1/2  -1   3     -42.97934721       180163.600     0.998
                                                     11.582    -0.000

   3   2p3/2 -3/2  -2   9     -35.58530404       -30275.103    -0.998
   3   2p3/2 -1/2  -2   3     -35.58474641       -10119.291    -0.330
   3   2p1/2 -1/2   1   5     -36.10448997       -52987.182     0.329
   3   2p3/2  1/2  -2   3     -35.58418994        10065.019     0.336
   3   2p1/2  1/2   1   3     -36.10503495        53039.468    -0.335
   3   2p3/2  3/2  -2   3     -35.58363463        30277.062     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93059796       -25385.876    -1.000
   3   3s1/2  1/2  -1   3      -3.92508843        25382.345     1.000
                                                     -3.531     0.000

   3   3p3/2 -3/2  -2  14      -2.01316476        -3598.658    -1.000
   3   3p3/2 -1/2  -2   4      -2.01125758        -1299.888    -0.252
   3   3p1/2 -1/2   1   5      -2.07108151        -6219.577     0.252
   3   3p3/2  1/2  -2   4      -2.00946517         1121.619     0.408
   3   3p1/2  1/2   1   4      -2.07287915         6398.652    -0.408
   3   3p3/2  3/2  -2   3      -2.00776904         3597.831     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.326
                                      (S)             8.373
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001702

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20186040     -2312158.188    -0.990
   4   1s1/2  1/2  -1   2    -430.20182471      2312158.780     0.990
                                                      0.592    -0.000

   4   2s1/2 -1/2  -1   7     -48.04942722      -209098.792    -0.998
   4   2s1/2  1/2  -1   3     -48.04603375       209117.590     0.998
                                                     18.798    -0.000

   4   2p3/2 -3/2  -2   9     -40.10363769       -35184.712    -0.998
   4   2p3/2 -1/2  -2   4     -40.10274690       -11770.385    -0.329
   4   2p1/2 -1/2   1   5     -40.73546107       -61842.677     0.328
   4   2p3/2  1/2  -2   3     -40.10185856        11687.659     0.336
   4   2p1/2  1/2   1   3     -40.73632994        61922.182    -0.335
   4   2p3/2  3/2  -2   3     -40.10097264        35187.885     0.998
                                                     -0.048    -0.000

   4   3s1/2 -1/2  -1  11      -4.49161600       -29942.014    -1.000
   4   3s1/2  1/2  -1   3      -4.48362904        29933.995     1.000
                                                     -8.019     0.000

   4   3p3/2 -3/2  -2  14      -2.38461296        -4284.811    -1.000
   4   3p3/2 -1/2  -2   4      -2.38184164        -1568.601    -0.239
   4   3p1/2 -1/2   1   5      -2.45630427        -7419.947     0.238
   4   3p3/2  1/2  -2   4      -2.37926347         1323.345     0.419
   4   3p1/2  1/2   1   4      -2.45889399         7667.003    -0.418
   4   3p3/2  3/2  -2   3      -2.37684297         4283.007     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.319
                                      (S)            11.371
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000973

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65210009     -1761353.291    -0.992
   5   1s1/2  1/2  -1   2    -355.65208284      1761353.367     0.992
                                                      0.076    -0.000

   5   2s1/2 -1/2  -1   8     -38.16525617      -154128.467    -0.999
   5   2s1/2  1/2  -1   2     -38.16524537       154128.443     0.999
                                                     -0.024     0.000

   5   2p3/2 -3/2  -2  10     -31.29784157       -25845.769    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783631        -8615.526    -0.333
   5   2p1/2 -1/2   1   5     -31.72081783       -45066.575     0.332
   5   2p3/2  1/2  -2   3     -31.29783105         8614.985     0.333
   5   2p1/2  1/2   1   3     -31.72082316        45067.124    -0.332
   5   2p3/2  3/2  -2   2     -31.29782579        25845.762     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520078       -21263.506    -1.000
   5   3s1/2  1/2  -1   3      -3.39515367        21263.629     1.000
                                                      0.123    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106711        -2976.122    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104757         -993.062    -0.332
   5   3p1/2 -1/2   1   5      -1.70932277        -5202.807     0.332
   5   3p3/2  1/2  -2   3      -1.66102804          991.041     0.334
   5   3p1/2  1/2   1   3      -1.70934201         5204.775    -0.334
   5   3p3/2  3/2  -2   3      -1.66100852         2976.174     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.173
                                      (S)             0.175
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000241

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05955291     -2023733.585    -0.991
   6   1s1/2  1/2  -1   2    -392.05954504      2023733.582     0.991
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   7     -43.01546943      -180159.009    -0.998
   6   2s1/2  1/2  -1   3     -43.01582943       180157.000     0.998
                                                     -2.009     0.000

   6   2p3/2 -3/2  -2   9     -35.61948020       -30276.102    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957331       -10087.439    -0.333
   6   2p1/2 -1/2   1   5     -36.13995403       -53017.534     0.332
   6   2p3/2  1/2  -2   3     -35.61966646        10096.522     0.332
   6   2p1/2  1/2   1   3     -36.13986291        53008.798    -0.331
   6   2p3/2  3/2  -2   3     -35.61975964        30275.760     0.998
                                                      0.005     0.000

   6   3s1/2 -1/2  -1  10      -3.95720119       -25418.840    -1.000
   6   3s1/2  1/2  -1   3      -3.95811739        25419.532     1.000
                                                      0.691    -0.000

   6   3p3/2 -3/2  -2  14      -2.03814095        -3606.742    -1.000
   6   3p3/2 -1/2  -2   4      -2.03843424        -1187.960    -0.346
   6   3p1/2 -1/2   1   5      -2.10032158        -6349.458     0.346
   6   3p3/2  1/2  -2   3      -2.03873035         1217.210     0.320
   6   3p1/2  1/2   1   3      -2.10002434         6320.026    -0.320
   6   3p3/2  3/2  -2   3      -2.03902935         3606.925     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.313
                                      (S)            -1.320
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000132

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22175590     -2312163.745    -0.990
   7   1s1/2  1/2  -1   2    -430.22181758      2312161.838     0.990
                                                     -1.907     0.000

   7   2s1/2 -1/2  -1   7     -48.06028367      -209142.451    -0.998
   7   2s1/2  1/2  -1   3     -48.07186695       209078.020     0.998
                                                    -64.431     0.000

   7   2p3/2 -3/2  -2   9     -40.11623304       -35192.284    -0.998
   7   2p3/2 -1/2  -2   4     -40.11923025       -11591.045    -0.345
   7   2p1/2 -1/2   1   5     -40.75587764       -62016.027     0.344
   7   2p3/2  1/2  -2   3     -40.12225528        11872.782     0.320
   7   2p1/2  1/2   1   3     -40.75291949        61745.337    -0.319
   7   2p3/2  3/2  -2   3     -40.12530892        35181.402     0.998
                                                      0.165     0.000

   7   3s1/2 -1/2  -1  11      -4.49073677       -29939.512    -1.000
   7   3s1/2  1/2  -1   3      -4.51789244        29967.474     1.000
                                                     27.962    -0.000

   7   3p3/2 -3/2  -2  14      -2.38336198        -4285.016    -1.000
   7   3p3/2 -1/2  -2   4      -2.39038098        -1194.029    -0.583
   7   3p1/2 -1/2   1   5      -2.47954769        -7807.209     0.583
   7   3p3/2  1/2  -2   4      -2.39874270         2055.930    -0.012
   7   3p1/2  1/2   1   4      -2.47114569         6938.986     0.012
   7   3p3/2  3/2  -2   3      -2.40975462         4291.340     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -38.209
                                      (S)           -38.376
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002319


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359934696
                  INT       -0.0359934696     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001297426
                  INT       -0.0001297426     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000212816
                  INT        0.0000212816     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038039135
                  INT       -0.0038039135     RAT   1.0000000000
 IT   2  spin     DNS       -0.0068607775
                  INT       -0.0068607775     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000045866
                  INT        0.0000045866     RAT   1.0000000000
 IT   3  charge   DNS        0.0117010989
                  INT        0.0117010989     RAT   1.0000000000
 IT   3  spin     DNS       -0.0087912135
                  INT       -0.0087912135     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001589347
                  INT        0.0001589347     RAT   1.0000000000
 IT   4  charge   DNS        0.0120558271
                  INT        0.0120558271     RAT   1.0000000000
 IT   4  spin     DNS       -0.0065399438
                  INT       -0.0065399438     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000033127
                  INT       -0.0000033127     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631026734
                  INT       -0.0631026734     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015416110
                  INT       -0.0015416110     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000564932
                  INT       -0.0000564932     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675470200
                  INT       -0.0675470200     RAT   1.0000000000
 IT   6  spin     DNS        0.0003027185
                  INT        0.0003027185     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003322072
                  INT       -0.0003322072     RAT   1.0000000000
 IT   7  charge   DNS       -0.0583423778
                  INT       -0.0583423778     RAT   1.0000000000
 IT   7  spin     DNS        0.0123544197
                  INT        0.0123544197     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015489448
                  INT       -0.0015489448     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200353320
 <SCF>:     TOTDOSEF    25.4088807934  TOTDOSEFX   25.4088807934

 <CHRDNS>:  TOTNOS       9.0200353320  DQ           0.0000353320
 <CHRDNS>:  TOTDOS      25.4088807934  TOTDOSX     25.4088807934


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003533 els.
 E_F CORRECTION     -0.00000139
 NEW FERMI ENERGY    0.70180755


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0063  -0.0009  -0.00000  0.00000    -2.65 s     -0.01
  p    1.2493   1.5300    0.0906  -0.0014   0.00097 -0.00004    -0.01 ns     0.00
  d    1.3150   0.3135    0.1184   0.0021  -0.00183 -0.00000    -0.02 cor   -0.01
  f    0.3624   0.0597    0.0265   0.0013  -0.00037  0.00003   -0.02
 sum   3.0100   2.9559    0.2417   0.0011  -0.00123 -0.00001    -2.70 v+c   -2.71
 E_band         1.28355817 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0066  -0.0011  -0.00000  0.00000    -6.06 s      3.63
  p    1.9653   0.6503    0.0583  -0.0022  -0.00047 -0.00009    -0.09 ns    -0.03
  d   16.4691   2.6146   -1.4711  -0.0384   0.10196 -0.00014     0.08 cor    3.60
  f    0.3542   0.0667    0.0247   0.0011  -0.00012  0.00004   -0.01
 sum  18.8950   3.8938   -1.3815  -0.0406   0.10136 -0.00018    -6.08 v+c   -2.48
 E_band         2.24087838 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6067    0.0066  -0.0017  -0.00000  0.00000    -9.24 s      8.37
  p    1.8146   0.7175    0.0718  -0.0030  -0.00027 -0.00007    -0.05 ns    -0.05
  d   13.9063   3.5963   -0.1129  -0.0896   0.01963  0.00134     0.68 cor    8.33
  f    0.3440   0.0635    0.0244   0.0011  -0.00012  0.00004   -0.01
 sum  16.1677   4.9839   -0.0102  -0.0933   0.01924  0.00131    -8.63 v+c   -0.30
 E_band         2.88515612 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0067  -0.0019  -0.00000  0.00000   -10.84 s     11.37
  p    1.7582   0.7619    0.0770  -0.0032  -0.00018 -0.00007    -0.03 ns    -0.05
  d   11.6823   4.5953    0.6316  -0.1205  -0.00590  0.00107     0.91 cor   11.32
  f    0.3329   0.0606    0.0239   0.0011  -0.00010  0.00004   -0.01
 sum  13.8756   6.0597    0.7391  -0.1246  -0.00619  0.00104    -9.98 v+c    1.34
 E_band         3.50649906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0203  -0.0002  -0.00000  0.00000    -0.84 s      0.17
  p    1.4020   0.7388    0.0739  -0.0023  -0.00156  0.00001     0.02 ns    -0.00
  d    9.9853   2.5881    0.7395  -0.0015  -0.03367 -0.00014    -0.02 cor    0.17
  f    0.2868   0.0697    0.0090  -0.0007   0.00016 -0.00001    0.01
 sum  11.8598   3.9449    0.8427  -0.0047  -0.03508 -0.00014    -0.83 v+c   -0.65
 E_band         2.14774163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0210  -0.0000  -0.00000 -0.00000     0.48 s     -1.32
  p    1.3539   0.7949    0.0762  -0.0018  -0.00154  0.00000     0.02 ns     0.01
  d   15.6695   3.5845    1.2911   0.0218  -0.04153 -0.00110    -0.39 cor   -1.31
  f    0.2751   0.0666    0.0084  -0.0007   0.00015 -0.00001    0.01
 sum  17.4896   5.0345    1.3967   0.0193  -0.04292 -0.00111     0.11 v+c   -1.20
 E_band         2.78762047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0218   0.0037  -0.00000 -0.00000    21.60 s    -38.38
  p    1.3529   0.8249    0.0746   0.0037  -0.00150 -0.00004    -0.09 ns     0.17
  d   22.4731   4.6090    2.8399   0.3992   0.13187 -0.00697    -4.40 cor  -38.21
  f    0.2640   0.0637    0.0084  -0.0005   0.00015 -0.00001   -0.01
 sum  24.2884   6.1140    2.9446   0.4061   0.13052 -0.00702    17.09 v+c  -21.11
 E_band         3.43961568 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4089   9.0200             0.0432           -0.00147
 E_band         4.88228393 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955948198977866     
 <SCF>:   QEL    21.893839071969403     
 <SCF>:   QEL    22.983938124325444     
 <SCF>:   QEL    24.059658933694884     
 <SCF>:   QEL    21.944870131717707     
 <SCF>:   QEL    23.034530114929630     
 <SCF>:   QEL    24.113952158199165     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01066   0.00747
       2   721  22  21.89384  -0.10616  -0.00000    1  -0.01066   0.00747
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01066   0.00747
       4   721  24  24.05966   0.05966  -0.00000    1  -0.01066   0.00747
       5   721  22  21.94487  -0.05513  -0.00000    2   0.01066  -0.00747
       6   721  23  23.03453   0.03453   0.00000    2   0.01066  -0.00747
       7   721  24  24.11395   0.11395  -0.00000    2   0.01066  -0.00747

     total energy       -3094.24299094

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751081
 *******************************************************************************

     rms-error for type  1:  V =  1.7359D-04     B =  1.6822D-04
     rms-error for type  2:  V =  8.0384D-04     B =  1.2720D-04
     rms-error for type  3:  V =  2.7067D-04     B =  6.7323D-04
     rms-error for type  4:  V =  2.1797D-04     B =  1.0409D-03
     rms-error for type  5:  V =  6.0602D-05     B =  1.9030D-04
     rms-error for type  6:  V =  3.9874D-04     B =  1.4444D-03
     rms-error for type  7:  V =  7.4504D-04     B =  2.1162D-03
     iter.  43     average:  V =  8.0384D-04     B =  2.1162D-03

     execution time for last iteration        14.706 sec


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


 *******************************************************************************
  43 ERR 0.804E-03 0.212E-02 EF  0.70181 -0.00000 D  25.409 M   0.0432  -0.0015
     ETOT      -3094.24299094    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386377     2     2    core     -
          Al     1  13   2  s  1/2      -6.750798     2     4    core     -
          Al     1  13   2  p  1/2      -3.993854
          Al     1  13   2  p  3/2      -3.961536     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613068     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123322     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679214
          Ti     2  22   2  p  3/2     -31.256211     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677969
          Ti     2  22   3  p  3/2      -1.629900     6    18    core     -

          V      3  23   1  s  1/2    -392.025035     2     2    core     -
          V      3  23   2  s  1/2     -42.980411     2     4    core     -
          V      3  23   2  p  1/2     -36.104769
          V      3  23   2  p  3/2     -35.584477     6    10    core     -
          V      3  23   3  s  1/2      -3.927844     2    12    core     -
          V      3  23   3  p  1/2      -2.071875
          V      3  23   3  p  3/2      -2.010467     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201870     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047740     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735905
          Cr     4  24   2  p  3/2     -40.102317     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487623     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457424
          Cr     4  24   3  p  3/2      -2.380729     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652094     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165250     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720820
          Ti     5  22   2  p  3/2     -31.297833     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395177     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709333
          Ti     5  22   3  p  3/2      -1.661038     6    18    core     -

          V      6  23   1  s  1/2    -392.059556     2     2    core     -
          V      6  23   2  s  1/2     -43.015651     2     4    core     -
          V      6  23   2  p  1/2     -36.139911
          V      6  23   2  p  3/2     -35.619622     6    10    core     -
          V      6  23   3  s  1/2      -3.957659     2    12    core     -
          V      6  23   3  p  1/2      -2.100170
          V      6  23   3  p  3/2      -2.038585     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221800     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066075     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754371
          Cr     7  24   2  p  3/2     -40.120772     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504313     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473348
          Cr     7  24   3  p  3/2      -2.396556     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639004      -345270.976    -0.997
   1   1s1/2  1/2  -1   2    -109.38636334       345270.992     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75081135       -23335.516    -1.000
   1   2s1/2  1/2  -1   3      -6.75078445        23335.487     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96155142        -3543.498    -1.000
   1   2p3/2 -1/2  -2   4      -3.96154091        -1182.130    -0.332
   1   2p1/2 -1/2   1   5      -3.99384897        -6003.585     0.332
   1   2p3/2  1/2  -2   3      -3.96153041         1180.204     0.334
   1   2p1/2  1/2   1   3      -3.99385948         6005.514    -0.334
   1   2p3/2  3/2  -2   3      -3.96151992         3543.496     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: -0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61307597     -1761355.708    -0.992
   2   1s1/2  1/2  -1   2    -355.61305938      1761355.821     0.992
                                                      0.113    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369226      -154128.221    -0.999
   2   2s1/2  1/2  -1   3     -38.12295191       154132.194     0.999
                                                      3.973    -0.000

   2   2p3/2 -3/2  -2  10     -31.25650672       -25846.228    -0.998
   2   2p3/2 -1/2  -2   3     -31.25630939        -8625.633    -0.332
   2   2p1/2 -1/2   1   5     -31.67911712       -45058.503     0.331
   2   2p3/2  1/2  -2   3     -31.25611224         8605.451     0.334
   2   2p1/2  1/2   1   3     -31.67931053        45078.003    -0.333
   2   2p3/2  3/2  -2   3     -31.25591526        25846.902     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36264022       -21216.551    -1.000
   2   3s1/2  1/2  -1   3      -3.36045061        21216.099     1.000
                                                     -0.452     0.000

   2   3p3/2 -3/2  -2  14      -1.63098484        -2965.205    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023928        -1028.461    -0.292
   2   3p1/2 -1/2   1   5      -1.67762914        -5144.916     0.292
   2   3p3/2  1/2  -2   4      -1.62951648          953.230     0.372
   2   3p1/2  1/2   1   4      -1.67835282         5220.251    -0.372
   2   3p3/2  3/2  -2   3      -1.62881450         2965.081     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.607
                                      (S)             3.635
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001829

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02504605     -2023732.918    -0.991
   3   1s1/2  1/2  -1   2    -392.02502411      2023733.239     0.991
                                                      0.322    -0.000

   3   2s1/2 -1/2  -1   7     -42.98147132      -180152.028    -0.998
   3   2s1/2  1/2  -1   3     -42.97935148       180163.636     0.998
                                                     11.608    -0.000

   3   2p3/2 -3/2  -2   9     -35.58531383       -30275.106    -0.998
   3   2p3/2 -1/2  -2   3     -35.58475493       -10119.354    -0.330
   3   2p1/2 -1/2   1   5     -36.10449735       -52987.131     0.329
   3   2p3/2  1/2  -2   3     -35.58419720        10064.960     0.336
   3   2p1/2  1/2   1   3     -36.10504357        53039.536    -0.335
   3   2p3/2  3/2  -2   3     -35.58364064        30277.069     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93060458       -25385.883    -1.000
   3   3s1/2  1/2  -1   3      -3.92508269        25382.344     1.000
                                                     -3.538     0.000

   3   3p3/2 -3/2  -2  14      -2.01317126        -3598.660    -1.000
   3   3p3/2 -1/2  -2   4      -2.01125955        -1300.140    -0.252
   3   3p1/2 -1/2   1   5      -2.07108044        -6219.326     0.251
   3   3p3/2  1/2  -2   4      -2.00946315         1121.469     0.408
   3   3p1/2  1/2   1   4      -2.07288208         6398.805    -0.408
   3   3p3/2  3/2  -2   3      -2.00776343         3597.831     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.345
                                      (S)             8.391
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001705

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20188802     -2312158.214    -0.990
   4   1s1/2  1/2  -1   2    -430.20185216      2312158.808     0.990
                                                      0.594    -0.000

   4   2s1/2 -1/2  -1   7     -48.04944197      -209098.799    -0.998
   4   2s1/2  1/2  -1   3     -48.04603759       209117.657     0.998
                                                     18.858    -0.000

   4   2p3/2 -3/2  -2   9     -40.10365336       -35184.715    -0.998
   4   2p3/2 -1/2  -2   4     -40.10275970       -11770.523    -0.329
   4   2p1/2 -1/2   1   5     -40.73547124       -61842.562     0.328
   4   2p3/2  1/2  -2   3     -40.10186849        11687.530     0.336
   4   2p1/2  1/2   1   3     -40.73634291        61922.324    -0.335
   4   2p3/2  3/2  -2   3     -40.10097973        35187.898     0.998
                                                     -0.048    -0.000

   4   3s1/2 -1/2  -1  11      -4.49162950       -29942.030    -1.000
   4   3s1/2  1/2  -1   3      -4.48361678        29933.986     1.000
                                                     -8.044     0.000

   4   3p3/2 -3/2  -2  14      -2.38462613        -4284.814    -1.000
   4   3p3/2 -1/2  -2   4      -2.38184526        -1569.117    -0.238
   4   3p1/2 -1/2   1   5      -2.45630190        -7419.431     0.238
   4   3p3/2  1/2  -2   4      -2.37925883         1323.062     0.419
   4   3p1/2  1/2   1   4      -2.45889991         7667.291    -0.419
   4   3p3/2  3/2  -2   3      -2.37683105         4283.005     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.356
                                      (S)            11.408
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000976

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65210244     -1761353.298    -0.992
   5   1s1/2  1/2  -1   2    -355.65208509      1761353.374     0.992
                                                      0.076    -0.000

   5   2s1/2 -1/2  -1   8     -38.16525515      -154128.471    -0.999
   5   2s1/2  1/2  -1   2     -38.16524432       154128.447     0.999
                                                     -0.024     0.000

   5   2p3/2 -3/2  -2  10     -31.29784085       -25845.770    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783556        -8615.527    -0.333
   5   2p1/2 -1/2   1   5     -31.72081709       -45066.576     0.332
   5   2p3/2  1/2  -2   3     -31.29783028         8614.984     0.333
   5   2p1/2  1/2   1   3     -31.72082243        45067.127    -0.332
   5   2p3/2  3/2  -2   2     -31.29782500        25845.763     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520095       -21263.500    -1.000
   5   3s1/2  1/2  -1   3      -3.39515375        21263.623     1.000
                                                      0.123    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106740        -2976.121    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104781         -993.063    -0.332
   5   3p1/2 -1/2   1   5      -1.70932296        -5202.804     0.332
   5   3p3/2  1/2  -2   3      -1.66102824          991.038     0.334
   5   3p1/2  1/2   1   3      -1.70934224         5204.775    -0.334
   5   3p3/2  3/2  -2   3      -1.66100869         2976.173     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.174
                                      (S)             0.175
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000242

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05956008     -2023733.596    -0.991
   6   1s1/2  1/2  -1   2    -392.05955210      2023733.592     0.991
                                                     -0.004     0.000

   6   2s1/2 -1/2  -1   7     -43.01546531      -180159.050    -0.998
   6   2s1/2  1/2  -1   3     -43.01583649       180156.979     0.998
                                                     -2.071     0.000

   6   2p3/2 -3/2  -2   9     -35.61947786       -30276.110    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957389       -10087.298    -0.333
   6   2p1/2 -1/2   1   5     -36.13995753       -53017.674     0.332
   6   2p3/2  1/2  -2   3     -35.61966995        10096.665     0.332
   6   2p1/2  1/2   1   3     -36.13986356        53008.665    -0.331
   6   2p3/2  3/2  -2   3     -35.61976604        30275.757     0.998
                                                      0.005     0.000

   6   3s1/2 -1/2  -1  10      -3.95718679       -25418.827    -1.000
   6   3s1/2  1/2  -1   3      -3.95813186        25419.540     1.000
                                                      0.713    -0.000

   6   3p3/2 -3/2  -2  14      -2.03812694        -3606.739    -1.000
   6   3p3/2 -1/2  -2   4      -2.03842943        -1187.516    -0.346
   6   3p1/2 -1/2   1   5      -2.10032654        -6349.904     0.346
   6   3p3/2  1/2  -2   3      -2.03873493         1217.694     0.320
   6   3p1/2  1/2   1   3      -2.10001988         6319.540    -0.320
   6   3p3/2  3/2  -2   3      -2.03904351         3606.927     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.355
                                      (S)            -1.363
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000138

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22176926     -2312163.768    -0.990
   7   1s1/2  1/2  -1   2    -430.22183099      2312161.857     0.990
                                                     -1.911     0.000

   7   2s1/2 -1/2  -1   7     -48.06027079      -209142.546    -0.998
   7   2s1/2  1/2  -1   3     -48.07187929       209077.974     0.998
                                                    -64.572     0.000

   7   2p3/2 -3/2  -2   9     -40.11622438       -35192.302    -0.998
   7   2p3/2 -1/2  -2   4     -40.11922805       -11590.754    -0.345
   7   2p1/2 -1/2   1   5     -40.75588230       -62016.318     0.344
   7   2p3/2  1/2  -2   3     -40.12225965        11873.103     0.320
   7   2p1/2  1/2   1   3     -40.75291772        61745.041    -0.319
   7   2p3/2  3/2  -2   3     -40.12531999        35181.396     0.998
                                                      0.165     0.000

   7   3s1/2 -1/2  -1  11      -4.49070579       -29939.466    -1.000
   7   3s1/2  1/2  -1   3      -4.51792057        29967.490     1.000
                                                     28.024    -0.000

   7   3p3/2 -3/2  -2  14      -2.38333220        -4285.006    -1.000
   7   3p3/2 -1/2  -2   4      -2.39036313        -1193.833    -0.584
   7   3p1/2 -1/2   1   5      -2.47956339        -7807.406     0.584
   7   3p3/2  1/2  -2   4      -2.39874126         2057.718    -0.013
   7   3p1/2  1/2   1   4      -2.47114489         6937.186     0.013
   7   3p3/2  3/2  -2   3      -2.40978225         4291.344     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -38.291
                                      (S)           -38.459
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002323


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359917770
                  INT       -0.0359917770     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001307122
                  INT       -0.0001307122     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000213286
                  INT        0.0000213286     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038051928
                  INT       -0.0038051928     RAT   1.0000000000
 IT   2  spin     DNS       -0.0068753423
                  INT       -0.0068753423     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000043791
                  INT        0.0000043791     RAT   1.0000000000
 IT   3  charge   DNS        0.0117048687
                  INT        0.0117048687     RAT   1.0000000000
 IT   3  spin     DNS       -0.0088157945
                  INT       -0.0088157945     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001593898
                  INT        0.0001593898     RAT   1.0000000000
 IT   4  charge   DNS        0.0120596075
                  INT        0.0120596075     RAT   1.0000000000
 IT   4  spin     DNS       -0.0065593560
                  INT       -0.0065593560     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000033531
                  INT       -0.0000033531     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630983574
                  INT       -0.0630983574     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015475113
                  INT       -0.0015475113     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000565098
                  INT       -0.0000565098     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675394404
                  INT       -0.0675394404     RAT   1.0000000000
 IT   6  spin     DNS        0.0003032078
                  INT        0.0003032078     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003333122
                  INT       -0.0003333122     RAT   1.0000000000
 IT   7  charge   DNS       -0.0583227147
                  INT       -0.0583227147     RAT   1.0000000000
 IT   7  spin     DNS        0.0123792257
                  INT        0.0123792257     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015519532
                  INT       -0.0015519532     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200237560
 <SCF>:     TOTDOSEF    25.4091213578  TOTDOSEFX   25.4091213578

 <CHRDNS>:  TOTNOS       9.0200237560  DQ           0.0000237560
 <CHRDNS>:  TOTDOS      25.4091213578  TOTDOSX     25.4091213578


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002376 els.
 E_F CORRECTION     -0.00000093
 NEW FERMI ENERGY    0.70180661


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0063  -0.0009  -0.00000  0.00000    -2.66 s     -0.01
  p    1.2494   1.5300    0.0908  -0.0014   0.00097 -0.00004    -0.01 ns     0.00
  d    1.3150   0.3135    0.1187   0.0021  -0.00183 -0.00000    -0.02 cor   -0.01
  f    0.3624   0.0597    0.0266   0.0013  -0.00037  0.00003   -0.02
 sum   3.0100   2.9559    0.2424   0.0011  -0.00124 -0.00001    -2.71 v+c   -2.72
 E_band         1.28355808 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0066  -0.0011  -0.00000  0.00000    -6.07 s      3.63
  p    1.9654   0.6503    0.0584  -0.0022  -0.00048 -0.00009    -0.09 ns    -0.03
  d   16.4712   2.6146   -1.4762  -0.0384   0.10224 -0.00014     0.08 cor    3.61
  f    0.3542   0.0667    0.0248   0.0011  -0.00012  0.00004   -0.01
 sum  18.8973   3.8938   -1.3864  -0.0407   0.10165 -0.00018    -6.09 v+c   -2.49
 E_band         2.24087402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6067    0.0066  -0.0017  -0.00000  0.00000    -9.26 s      8.39
  p    1.8147   0.7175    0.0719  -0.0030  -0.00027 -0.00007    -0.05 ns    -0.05
  d   13.9075   3.5963   -0.1142  -0.0899   0.01969  0.00135     0.68 cor    8.34
  f    0.3440   0.0635    0.0244   0.0011  -0.00012  0.00004   -0.01
 sum  16.1690   4.9839   -0.0113  -0.0935   0.01929  0.00131    -8.65 v+c   -0.30
 E_band         2.88515118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0067  -0.0019  -0.00000  0.00000   -10.88 s     11.41
  p    1.7584   0.7619    0.0771  -0.0033  -0.00019 -0.00007    -0.03 ns    -0.05
  d   11.6830   4.5953    0.6329  -0.1209  -0.00595  0.00108     0.91 cor   11.36
  f    0.3329   0.0606    0.0239   0.0011  -0.00010  0.00004   -0.01
 sum  13.8764   6.0596    0.7407  -0.1250  -0.00624  0.00104   -10.01 v+c    1.34
 E_band         3.50649068 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0203  -0.0003  -0.00000  0.00000    -0.84 s      0.18
  p    1.4021   0.7388    0.0741  -0.0023  -0.00157  0.00001     0.02 ns    -0.00
  d    9.9854   2.5881    0.7413  -0.0015  -0.03377 -0.00014    -0.02 cor    0.17
  f    0.2868   0.0697    0.0091  -0.0007   0.00016 -0.00001    0.01
 sum  11.8600   3.9449    0.8448  -0.0047  -0.03517 -0.00014    -0.83 v+c   -0.66
 E_band         2.14774020 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0210  -0.0000  -0.00000 -0.00000     0.50 s     -1.36
  p    1.3539   0.7949    0.0763  -0.0018  -0.00154  0.00000     0.02 ns     0.01
  d   15.6694   3.5845    1.2955   0.0221  -0.04167 -0.00111    -0.40 cor   -1.36
  f    0.2751   0.0666    0.0085  -0.0007   0.00015 -0.00001    0.01
 sum  17.4896   5.0345    1.4013   0.0196  -0.04306 -0.00112     0.13 v+c   -1.23
 E_band         2.78761776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0218   0.0037  -0.00000 -0.00000    21.64 s    -38.46
  p    1.3530   0.8249    0.0747   0.0037  -0.00150 -0.00004    -0.09 ns     0.17
  d   22.4713   4.6091    2.8464   0.4001   0.13212 -0.00699    -4.41 cor  -38.29
  f    0.2640   0.0637    0.0084  -0.0005   0.00015 -0.00001   -0.01
 sum  24.2866   6.1140    2.9514   0.4069   0.13076 -0.00703    17.13 v+c  -21.16
 E_band         3.43962490 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4091   9.0200             0.0433           -0.00148
 E_band         4.88228109 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955948278291439     
 <SCF>:   QEL    21.893838097812658     
 <SCF>:   QEL    22.983932586706775     
 <SCF>:   QEL    24.059648118319210     
 <SCF>:   QEL    21.944868866935686     
 <SCF>:   QEL    23.034524905873592     
 <SCF>:   QEL    24.113979431328016     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01066   0.00747
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01066   0.00747
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01066   0.00747
       4   721  24  24.05965   0.05965   0.00000    1  -0.01066   0.00747
       5   721  22  21.94487  -0.05513  -0.00000    2   0.01066  -0.00747
       6   721  23  23.03452   0.03452   0.00000    2   0.01066  -0.00747
       7   721  24  24.11398   0.11398   0.00000    2   0.01066  -0.00747

     total energy       -3094.24299109

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751081
 *******************************************************************************

     rms-error for type  1:  V =  1.8045D-04     B =  1.6666D-04
     rms-error for type  2:  V =  7.2726D-04     B =  1.2813D-04
     rms-error for type  3:  V =  2.7502D-04     B =  6.8139D-04
     rms-error for type  4:  V =  1.4261D-04     B =  1.0414D-03
     rms-error for type  5:  V =  5.7399D-05     B =  1.9332D-04
     rms-error for type  6:  V =  2.8158D-04     B =  1.4214D-03
     rms-error for type  7:  V =  4.2517D-04     B =  2.1234D-03
     iter.  44     average:  V =  7.2726D-04     B =  2.1234D-03

     execution time for last iteration        14.725 sec


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


 *******************************************************************************
  44 ERR 0.727E-03 0.212E-02 EF  0.70181 -0.00000 D  25.409 M   0.0433  -0.0015
     ETOT      -3094.24299109    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386378     2     2    core     -
          Al     1  13   2  s  1/2      -6.750807     2     4    core     -
          Al     1  13   2  p  1/2      -3.993862
          Al     1  13   2  p  3/2      -3.961544     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613091     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123321     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679215
          Ti     2  22   2  p  3/2     -31.256212     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677970
          Ti     2  22   3  p  3/2      -1.629901     6    18    core     -

          V      3  23   1  s  1/2    -392.025097     2     2    core     -
          V      3  23   2  s  1/2     -42.980435     2     4    core     -
          V      3  23   2  p  1/2     -36.104797
          V      3  23   2  p  3/2     -35.584505     6    10    core     -
          V      3  23   3  s  1/2      -3.927846     2    12    core     -
          V      3  23   3  p  1/2      -2.071877
          V      3  23   3  p  3/2      -2.010469     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201964     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047771     2     4    core     -
          Cr     4  24   2  p  1/2     -40.735944
          Cr     4  24   2  p  3/2     -40.102355     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487626     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457427
          Cr     4  24   3  p  3/2      -2.380731     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652102     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165247     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720818
          Ti     5  22   2  p  3/2     -31.297831     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395178     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709334
          Ti     5  22   3  p  3/2      -1.661039     6    18    core     -

          V      6  23   1  s  1/2    -392.059581     2     2    core     -
          V      6  23   2  s  1/2     -43.015656     2     4    core     -
          V      6  23   2  p  1/2     -36.139918
          V      6  23   2  p  3/2     -35.619629     6    10    core     -
          V      6  23   3  s  1/2      -3.957660     2    12    core     -
          V      6  23   3  p  1/2      -2.100171
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221840     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066068     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754370
          Cr     7  24   2  p  3/2     -40.120770     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504304     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473340
          Cr     7  24   3  p  3/2      -2.396549     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639174      -345270.983    -0.997
   1   1s1/2  1/2  -1   2    -109.38636427       345271.000     0.997
                                                      0.016    -0.000

   1   2s1/2 -1/2  -1  12      -6.75082117       -23335.507    -1.000
   1   2s1/2  1/2  -1   3      -6.75079342        23335.478     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96155996        -3543.496    -1.000
   1   2p3/2 -1/2  -2   4      -3.96154912        -1182.160    -0.332
   1   2p1/2 -1/2   1   5      -3.99385682        -6003.551     0.332
   1   2p3/2  1/2  -2   3      -3.96153829         1180.173     0.334
   1   2p1/2  1/2   1   3      -3.99386767         6005.541    -0.334
   1   2p3/2  3/2  -2   3      -3.96152746         3543.494     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: -0.00000001

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61309984     -1761355.748    -0.992
   2   1s1/2  1/2  -1   2    -355.61308308      1761355.862     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369270      -154128.251    -0.999
   2   2s1/2  1/2  -1   3     -38.12294938       154132.240     0.999
                                                      3.988    -0.000

   2   2p3/2 -3/2  -2  10     -31.25650928       -25846.236    -0.998
   2   2p3/2 -1/2  -2   3     -31.25631115        -8625.677    -0.332
   2   2p1/2 -1/2   1   5     -31.67911827       -45058.479     0.331
   2   2p3/2  1/2  -2   3     -31.25611320         8605.414     0.334
   2   2p1/2  1/2   1   3     -31.67931246        45078.059    -0.333
   2   2p3/2  3/2  -2   3     -31.25591543        25846.912     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36264412       -21216.520    -1.000
   2   3s1/2  1/2  -1   3      -3.36044641        21216.063     1.000
                                                     -0.457     0.000

   2   3p3/2 -3/2  -2  14      -1.63098978        -2965.199    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024143        -1028.613    -0.292
   2   3p1/2 -1/2   1   5      -1.67762888        -5144.749     0.292
   2   3p3/2  1/2  -2   4      -1.62951603          953.109     0.373
   2   3p1/2  1/2   1   4      -1.67835518         5220.358    -0.372
   2   3p3/2  3/2  -2   3      -1.62881158         2965.073     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.617
                                      (S)             3.645
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001833

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02510799     -2023732.976    -0.991
   3   1s1/2  1/2  -1   2    -392.02508576      2023733.300     0.991
                                                      0.324    -0.000

   3   2s1/2 -1/2  -1   7     -42.98150311      -180152.057    -0.998
   3   2s1/2  1/2  -1   3     -42.97936596       180163.759     0.998
                                                     11.702    -0.000

   3   2p3/2 -3/2  -2   9     -35.58534805       -30275.115    -0.998
   3   2p3/2 -1/2  -2   3     -35.58478457       -10119.585    -0.330
   3   2p1/2 -1/2   1   5     -36.10452285       -52986.945     0.329
   3   2p3/2  1/2  -2   3     -35.58422228        10064.746     0.336
   3   2p1/2  1/2   1   3     -36.10507354        53039.778    -0.335
   3   2p3/2  3/2  -2   3     -35.58366117        30277.095     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93062903       -25385.907    -1.000
   3   3s1/2  1/2  -1   3      -3.92506223        25382.340     1.000
                                                     -3.567     0.000

   3   3p3/2 -3/2  -2  14      -2.01319525        -3598.665    -1.000
   3   3p3/2 -1/2  -2   4      -2.01126708        -1301.057    -0.251
   3   3p1/2 -1/2   1   5      -2.07107695        -6218.410     0.251
   3   3p3/2  1/2  -2   4      -2.00945619         1120.924     0.409
   3   3p1/2  1/2   1   4      -2.07289314         6399.357    -0.408
   3   3p3/2  3/2  -2   3      -2.00774348         3597.829     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.412
                                      (S)             8.459
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001719

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20198201     -2312158.303    -0.990
   4   1s1/2  1/2  -1   2    -430.20194554      2312158.904     0.990
                                                      0.601    -0.000

   4   2s1/2 -1/2  -1   7     -48.04949341      -209098.817    -0.998
   4   2s1/2  1/2  -1   3     -48.04604959       209117.891     0.998
                                                     19.074    -0.000

   4   2p3/2 -3/2  -2   9     -40.10370768       -35184.726    -0.998
   4   2p3/2 -1/2  -2   4     -40.10280361       -11771.020    -0.329
   4   2p1/2 -1/2   1   5     -40.73550561       -61842.144     0.328
   4   2p3/2  1/2  -2   3     -40.10190206        11687.064     0.336
   4   2p1/2  1/2   1   3     -40.73638741        61922.832    -0.335
   4   2p3/2  3/2  -2   3     -40.10100300        35187.946     0.998
                                                     -0.048    -0.000

   4   3s1/2 -1/2  -1  11      -4.49167842       -29942.084    -1.000
   4   3s1/2  1/2  -1   3      -4.48357263        29933.952     1.000
                                                     -8.132     0.000

   4   3p3/2 -3/2  -2  14      -2.38467390        -4284.827    -1.000
   4   3p3/2 -1/2  -2   4      -2.38185847        -1570.982    -0.237
   4   3p1/2 -1/2   1   5      -2.45629356        -7417.561     0.237
   4   3p3/2  1/2  -2   4      -2.37924224         1322.041     0.420
   4   3p1/2  1/2   1   4      -2.45892149         7668.327    -0.420
   4   3p3/2  3/2  -2   3      -2.37678816         4282.998     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.491
                                      (S)            11.543
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000988

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65211109     -1761353.322    -0.992
   5   1s1/2  1/2  -1   2    -355.65209341      1761353.398     0.992
                                                      0.077    -0.000

   5   2s1/2 -1/2  -1   8     -38.16525224      -154128.487    -0.999
   5   2s1/2  1/2  -1   2     -38.16524127       154128.462     0.999
                                                     -0.025     0.000

   5   2p3/2 -3/2  -2  10     -31.29783892       -25845.774    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783356        -8615.533    -0.333
   5   2p1/2 -1/2   1   5     -31.72081507       -45066.578     0.332
   5   2p3/2  1/2  -2   3     -31.29782819         8614.981     0.333
   5   2p1/2  1/2   1   3     -31.72082050        45067.138    -0.332
   5   2p3/2  3/2  -2   2     -31.29782283        25845.767     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520198       -21263.481    -1.000
   5   3s1/2  1/2  -1   3      -3.39515442        21263.606     1.000
                                                      0.125    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106883        -2976.118    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104908         -993.071    -0.332
   5   3p1/2 -1/2   1   5      -1.70932401        -5202.790     0.332
   5   3p3/2  1/2  -2   3      -1.66102935          991.029     0.334
   5   3p1/2  1/2   1   3      -1.70934346         5204.778    -0.334
   5   3p3/2  3/2  -2   3      -1.66100963         2976.170     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.175
                                      (S)             0.176
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000244

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05958486     -2023733.633    -0.991
   6   1s1/2  1/2  -1   2    -392.05957652      2023733.625     0.991
                                                     -0.009     0.000

   6   2s1/2 -1/2  -1   7     -43.01545075      -180159.196    -0.998
   6   2s1/2  1/2  -1   3     -43.01586173       180156.902     0.998
                                                     -2.294     0.000

   6   2p3/2 -3/2  -2   9     -35.61946956       -30276.137    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957595       -10086.796    -0.333
   6   2p1/2 -1/2   1   5     -36.13997003       -53018.174     0.332
   6   2p3/2  1/2  -2   3     -35.61968238        10097.174     0.332
   6   2p1/2  1/2   1   3     -36.13986591        53008.192    -0.331
   6   2p3/2  3/2  -2   3     -35.61978886        30275.746     0.998
                                                      0.005     0.000

   6   3s1/2 -1/2  -1  10      -3.95713590       -25418.781    -1.000
   6   3s1/2  1/2  -1   3      -3.95818379        25419.571     1.000
                                                      0.790    -0.000

   6   3p3/2 -3/2  -2  14      -2.03807743        -3606.729    -1.000
   6   3p3/2 -1/2  -2   4      -2.03841266        -1185.940    -0.348
   6   3p1/2 -1/2   1   5      -2.10034462        -6351.486     0.348
   6   3p3/2  1/2  -2   3      -2.03875157         1219.420     0.318
   6   3p1/2  1/2   1   3      -2.10000444         6317.802    -0.318
   6   3p3/2  3/2  -2   3      -2.03909429         3606.935     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.505
                                      (S)            -1.513
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000161

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22180941     -2312163.850    -0.990
   7   1s1/2  1/2  -1   2    -430.22187137      2312161.925     0.990
                                                     -1.925     0.000

   7   2s1/2 -1/2  -1   7     -48.06021894      -209142.883    -0.998
   7   2s1/2  1/2  -1   3     -48.07191849       209077.803     0.998
                                                    -65.080     0.000

   7   2p3/2 -3/2  -2   9     -40.11618746       -35192.365    -0.998
   7   2p3/2 -1/2  -2   4     -40.11921443       -11589.702    -0.345
   7   2p1/2 -1/2   1   5     -40.75589345       -62017.369     0.344
   7   2p3/2  1/2  -2   3     -40.12226976        11874.262     0.320
   7   2p1/2  1/2   1   3     -40.75290566        61743.967    -0.319
   7   2p3/2  3/2  -2   3     -40.12535429        35181.373     0.998
                                                      0.166     0.000

   7   3s1/2 -1/2  -1  11      -4.49059010       -29939.298    -1.000
   7   3s1/2  1/2  -1   3      -4.51801829        29967.546     1.000
                                                     28.248    -0.000

   7   3p3/2 -3/2  -2  14      -2.38322094        -4284.970    -1.000
   7   3p3/2 -1/2  -2   4      -2.39029483        -1193.135    -0.585
   7   3p1/2 -1/2   1   5      -2.47961639        -7808.107     0.585
   7   3p3/2  1/2  -2   4      -2.39873210         2064.184    -0.015
   7   3p1/2  1/2   1   4      -2.47113843         6930.672     0.016
   7   3p3/2  3/2  -2   3      -2.40987825         4291.359     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -38.589
                                      (S)           -38.758
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002338


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359875114
                  INT       -0.0359875114     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001338351
                  INT       -0.0001338351     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000215071
                  INT        0.0000215071     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038060630
                  INT       -0.0038060630     RAT   1.0000000000
 IT   2  spin     DNS       -0.0069297779
                  INT       -0.0069297779     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000038109
                  INT        0.0000038109     RAT   1.0000000000
 IT   3  charge   DNS        0.0117147122
                  INT        0.0117147122     RAT   1.0000000000
 IT   3  spin     DNS       -0.0089035409
                  INT       -0.0089035409     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001610029
                  INT        0.0001610029     RAT   1.0000000000
 IT   4  charge   DNS        0.0120659226
                  INT        0.0120659226     RAT   1.0000000000
 IT   4  spin     DNS       -0.0066280462
                  INT       -0.0066280462     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000035135
                  INT       -0.0000035135     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630881231
                  INT       -0.0630881231     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015676056
                  INT       -0.0015676056     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000566518
                  INT       -0.0000566518     RAT   1.0000000000
 IT   6  charge   DNS       -0.0675195112
                  INT       -0.0675195112     RAT   1.0000000000
 IT   6  spin     DNS        0.0003068825
                  INT        0.0003068825     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003374328
                  INT       -0.0003374328     RAT   1.0000000000
 IT   7  charge   DNS       -0.0582612561
                  INT       -0.0582612561     RAT   1.0000000000
 IT   7  spin     DNS        0.0124718315
                  INT        0.0124718315     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015631300
                  INT       -0.0015631300     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200698580
 <SCF>:     TOTDOSEF    25.4091829485  TOTDOSEFX   25.4091829485

 <CHRDNS>:  TOTNOS       9.0200698580  DQ           0.0000698580
 <CHRDNS>:  TOTDOS      25.4091829485  TOTDOSX     25.4091829485


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006986 els.
 E_F CORRECTION     -0.00000275
 NEW FERMI ENERGY    0.70180386


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0063  -0.0009  -0.00000  0.00000    -2.70 s     -0.01
  p    1.2494   1.5300    0.0915  -0.0014   0.00097 -0.00004    -0.01 ns     0.00
  d    1.3149   0.3135    0.1199   0.0021  -0.00184 -0.00000    -0.02 cor   -0.01
  f    0.3624   0.0597    0.0268   0.0013  -0.00037  0.00003   -0.02
 sum   3.0099   2.9559    0.2446   0.0011  -0.00124 -0.00001    -2.75 v+c   -2.76
 E_band         1.28355851 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0066  -0.0011  -0.00000  0.00000    -6.11 s      3.65
  p    1.9658   0.6503    0.0586  -0.0022  -0.00048 -0.00009    -0.09 ns    -0.03
  d   16.4767   2.6146   -1.4940  -0.0386   0.10326 -0.00014     0.08 cor    3.62
  f    0.3542   0.0667    0.0250   0.0011  -0.00012  0.00004   -0.02
 sum  18.9031   3.8938   -1.4037  -0.0409   0.10266 -0.00019    -6.14 v+c   -2.52
 E_band         2.24086651 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1028   0.6067    0.0067  -0.0017  -0.00000  0.00000    -9.35 s      8.46
  p    1.8150   0.7175    0.0723  -0.0030  -0.00028 -0.00007    -0.05 ns    -0.05
  d   13.9099   3.5963   -0.1184  -0.0907   0.01987  0.00136     0.69 cor    8.41
  f    0.3440   0.0635    0.0247   0.0011  -0.00012  0.00004   -0.02
 sum  16.1717   4.9839   -0.0147  -0.0943   0.01948  0.00132    -8.73 v+c   -0.32
 E_band         2.88515085 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0068  -0.0019  -0.00000  0.00000   -11.00 s     11.54
  p    1.7586   0.7619    0.0776  -0.0033  -0.00019 -0.00007    -0.03 ns    -0.05
  d   11.6842   4.5953    0.6380  -0.1223  -0.00612  0.00109     0.92 cor   11.49
  f    0.3328   0.0606    0.0242   0.0011  -0.00010  0.00004   -0.01
 sum  13.8779   6.0596    0.7465  -0.1264  -0.00641  0.00105   -10.13 v+c    1.36
 E_band         3.50647494 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0205  -0.0003  -0.00000  0.00000    -0.86 s      0.18
  p    1.4023   0.7388    0.0746  -0.0023  -0.00158  0.00001     0.02 ns    -0.00
  d    9.9857   2.5881    0.7481  -0.0016  -0.03410 -0.00014    -0.02 cor    0.17
  f    0.2868   0.0697    0.0091  -0.0007   0.00016 -0.00001    0.01
 sum  11.8605   3.9449    0.8524  -0.0048  -0.03552 -0.00015    -0.85 v+c   -0.67
 E_band         2.14774183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0212   0.0000  -0.00000 -0.00000     0.58 s     -1.51
  p    1.3541   0.7949    0.0769  -0.0018  -0.00155  0.00000     0.02 ns     0.01
  d   15.6694   3.5845    1.3115   0.0233  -0.04216 -0.00114    -0.41 cor   -1.51
  f    0.2751   0.0666    0.0085  -0.0007   0.00015 -0.00001    0.01
 sum  17.4898   5.0345    1.4181   0.0208  -0.04357 -0.00115     0.20 v+c   -1.30
 E_band         2.78761826 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0220   0.0037  -0.00000 -0.00000    21.80 s    -38.76
  p    1.3531   0.8249    0.0753   0.0037  -0.00152 -0.00004    -0.09 ns     0.17
  d   22.4656   4.6091    2.8703   0.4032   0.13306 -0.00704    -4.44 cor  -38.59
  f    0.2640   0.0637    0.0085  -0.0005   0.00015 -0.00001   -0.01
 sum  24.2811   6.1140    2.9761   0.4101   0.13169 -0.00709    17.25 v+c  -21.34
 E_band         3.43960361 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4092   9.0200             0.0438           -0.00149
 E_band         4.88227271 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955948956677501     
 <SCF>:   QEL    21.893843768712593     
 <SCF>:   QEL    22.983938902035920     
 <SCF>:   QEL    24.059632118742158     
 <SCF>:   QEL    21.944875423492945     
 <SCF>:   QEL    23.034523606682715     
 <SCF>:   QEL    24.113979746023976     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405   0.00000    1  -0.01066   0.00747
       2   721  22  21.89384  -0.10616  -0.00000    1  -0.01066   0.00747
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01066   0.00747
       4   721  24  24.05963   0.05963   0.00000    1  -0.01066   0.00747
       5   721  22  21.94488  -0.05512  -0.00000    2   0.01066  -0.00747
       6   721  23  23.03452   0.03452  -0.00000    2   0.01066  -0.00747
       7   721  24  24.11398   0.11398  -0.00000    2   0.01066  -0.00747

     total energy       -3094.24299174

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751080
 *******************************************************************************

     rms-error for type  1:  V =  1.5541D-04     B =  1.6152D-04
     rms-error for type  2:  V =  4.8548D-04     B =  1.4152D-04
     rms-error for type  3:  V =  1.4490D-04     B =  7.0974D-04
     rms-error for type  4:  V =  8.0938D-05     B =  1.0432D-03
     rms-error for type  5:  V =  4.8149D-05     B =  2.0348D-04
     rms-error for type  6:  V =  2.0584D-04     B =  1.3404D-03
     rms-error for type  7:  V =  3.7439D-04     B =  2.1496D-03
     iter.  45     average:  V =  4.8548D-04     B =  2.1496D-03

     execution time for last iteration        14.710 sec


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


 *******************************************************************************
  45 ERR 0.485E-03 0.215E-02 EF  0.70180 -0.00000 D  25.409 M   0.0438  -0.0015
     ETOT      -3094.24299174    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386381     2     2    core     -
          Al     1  13   2  s  1/2      -6.750823     2     4    core     -
          Al     1  13   2  p  1/2      -3.993876
          Al     1  13   2  p  3/2      -3.961557     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613133     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123320     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679218
          Ti     2  22   2  p  3/2     -31.256215     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677971
          Ti     2  22   3  p  3/2      -1.629902     6    18    core     -

          V      3  23   1  s  1/2    -392.025198     2     2    core     -
          V      3  23   2  s  1/2     -42.980471     2     4    core     -
          V      3  23   2  p  1/2     -36.104841
          V      3  23   2  p  3/2     -35.584548     6    10    core     -
          V      3  23   3  s  1/2      -3.927847     2    12    core     -
          V      3  23   3  p  1/2      -2.071879
          V      3  23   3  p  3/2      -2.010471     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202121     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047824     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736010
          Cr     4  24   2  p  3/2     -40.102420     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487630     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457431
          Cr     4  24   3  p  3/2      -2.380735     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652116     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165241     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720814
          Ti     5  22   2  p  3/2     -31.297827     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395179     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661041     6    18    core     -

          V      6  23   1  s  1/2    -392.059621     2     2    core     -
          V      6  23   2  s  1/2     -43.015664     2     4    core     -
          V      6  23   2  p  1/2     -36.139929
          V      6  23   2  p  3/2     -35.619640     6    10    core     -
          V      6  23   3  s  1/2      -3.957660     2    12    core     -
          V      6  23   3  p  1/2      -2.100171
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221906     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066055     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754366
          Cr     7  24   2  p  3/2     -40.120766     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504287     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473326
          Cr     7  24   3  p  3/2      -2.396534     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639508      -345270.997    -0.997
   1   1s1/2  1/2  -1   2    -109.38636625       345271.014     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75083798       -23335.494    -1.000
   1   2s1/2  1/2  -1   3      -6.75080872        23335.464     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96157460        -3543.492    -1.000
   1   2p3/2 -1/2  -2   4      -3.96156316        -1182.214    -0.332
   1   2p1/2 -1/2   1   5      -3.99387024        -6003.491     0.332
   1   2p3/2  1/2  -2   3      -3.96155173         1180.117     0.334
   1   2p1/2  1/2   1   3      -3.99388168         6005.590    -0.334
   1   2p3/2  3/2  -2   3      -3.96154031         3543.491     1.000
                                                      0.000    -0.000

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


          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    -355.61314133     -1761355.817    -0.992
   2   1s1/2  1/2  -1   2    -355.61312425      1761355.931     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369445      -154128.302    -0.999
   2   2s1/2  1/2  -1   3     -38.12294538       154132.319     0.999
                                                      4.018    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651460       -25846.249    -0.998
   2   2p3/2 -1/2  -2   3     -31.25631493        -8625.762    -0.332
   2   2p1/2 -1/2   1   5     -31.67912082       -45058.430     0.331
   2   2p3/2  1/2  -2   3     -31.25611543         8605.340     0.334
   2   2p1/2  1/2   1   3     -31.67931652        45078.163    -0.333
   2   2p3/2  3/2  -2   3     -31.25591612        25846.931     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36265159       -21216.469    -1.000
   2   3s1/2  1/2  -1   3      -3.36043803        21216.003     1.000
                                                     -0.466     0.000

   2   3p3/2 -3/2  -2  14      -1.63099892        -2965.188    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024512        -1028.912    -0.292
   2   3p1/2 -1/2   1   5      -1.67762788        -5144.426     0.292
   2   3p3/2  1/2  -2   4      -1.62951460          952.873     0.373
   2   3p1/2  1/2   1   4      -1.67835931         5220.572    -0.373
   2   3p3/2  3/2  -2   3      -1.62880532         2965.061     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.637
                                      (S)             3.666
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001840

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02520935     -2023733.073    -0.991
   3   1s1/2  1/2  -1   2    -392.02518660      2023733.402     0.991
                                                      0.328    -0.000

   3   2s1/2 -1/2  -1   7     -42.98155568      -180152.097    -0.998
   3   2s1/2  1/2  -1   3     -42.97938593       180163.975     0.998
                                                     11.879    -0.000

   3   2p3/2 -3/2  -2   9     -35.58540431       -30275.129    -0.998
   3   2p3/2 -1/2  -2   3     -35.58483220       -10120.017    -0.330
   3   2p1/2 -1/2   1   5     -36.10456261       -52986.587     0.329
   3   2p3/2  1/2  -2   3     -35.58426132        10064.340     0.336
   3   2p1/2  1/2   1   3     -36.10512172        53040.229    -0.335
   3   2p3/2  3/2  -2   3     -35.58369166        30277.139     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93067279       -25385.947    -1.000
   3   3s1/2  1/2  -1   3      -3.92502147        25382.327     1.000
                                                     -3.621     0.000

   3   3p3/2 -3/2  -2  14      -2.01323824        -3598.674    -1.000
   3   3p3/2 -1/2  -2   4      -2.01127905        -1302.785    -0.250
   3   3p1/2 -1/2   1   5      -2.07106824        -6216.681     0.249
   3   3p3/2  1/2  -2   4      -2.00944088         1119.902     0.410
   3   3p1/2  1/2   1   4      -2.07291179         6400.392    -0.409
   3   3p3/2  3/2  -2   3      -2.00770374         3597.826     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.539
                                      (S)             8.586
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001743

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20213971     -2312158.452    -0.990
   4   1s1/2  1/2  -1   2    -430.20210212      2312159.066     0.990
                                                      0.615    -0.000

   4   2s1/2 -1/2  -1   7     -48.04958312      -209098.826    -0.998
   4   2s1/2  1/2  -1   3     -48.04606567       209118.305     0.998
                                                     19.478    -0.000

   4   2p3/2 -3/2  -2   9     -40.10380145       -35184.741    -0.998
   4   2p3/2 -1/2  -2   4     -40.10287795       -11771.947    -0.329
   4   2p1/2 -1/2   1   5     -40.73556205       -61841.353     0.328
   4   2p3/2  1/2  -2   3     -40.10195708        11686.192     0.336
   4   2p1/2  1/2   1   3     -40.73646275        61923.770    -0.335
   4   2p3/2  3/2  -2   3     -40.10103881        35188.028     0.998
                                                     -0.049    -0.000

   4   3s1/2 -1/2  -1  11      -4.49176962       -29942.180    -1.000
   4   3s1/2  1/2  -1   3      -4.48349007        29933.883     1.000
                                                     -8.297     0.000

   4   3p3/2 -3/2  -2  14      -2.38476297        -4284.849    -1.000
   4   3p3/2 -1/2  -2   4      -2.38188290        -1574.477    -0.235
   4   3p1/2 -1/2   1   5      -2.45627799        -7414.055     0.235
   4   3p3/2  1/2  -2   4      -2.37921107         1320.148     0.422
   4   3p1/2  1/2   1   4      -2.45896177         7670.247    -0.421
   4   3p3/2  3/2  -2   3      -2.37670799         4282.983     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.742
                                      (S)            11.795
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001009

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65212541     -1761353.361    -0.992
   5   1s1/2  1/2  -1   2    -355.65210713      1761353.440     0.992
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524669      -154128.514    -0.999
   5   2s1/2  1/2  -1   2     -38.16523541       154128.486     0.999
                                                     -0.027     0.000

   5   2p3/2 -3/2  -2  10     -31.29783508       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782956        -8615.543    -0.333
   5   2p1/2 -1/2   1   5     -31.72081103       -45066.581     0.332
   5   2p3/2  1/2  -2   3     -31.29782404         8614.975     0.333
   5   2p1/2  1/2   1   3     -31.72081662        45067.157    -0.332
   5   2p3/2  3/2  -2   2     -31.29781851        25845.773     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520314       -21263.447    -1.000
   5   3s1/2  1/2  -1   3      -3.39515473        21263.575     1.000
                                                      0.127    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107070        -2976.112    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105059         -993.088    -0.332
   5   3p1/2 -1/2   1   5      -1.70932507        -5202.762     0.332
   5   3p3/2  1/2  -2   3      -1.66103049          991.009     0.334
   5   3p1/2  1/2   1   3      -1.70934487         5204.786    -0.334
   5   3p3/2  3/2  -2   3      -1.66101041         2976.166     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.177
                                      (S)             0.179
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000248

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05962568     -2023733.696    -0.991
   6   1s1/2  1/2  -1   2    -392.05961668      2023733.680     0.991
                                                     -0.016     0.000

   6   2s1/2 -1/2  -1   7     -43.01542239      -180159.457    -0.998
   6   2s1/2  1/2  -1   3     -43.01590592       180156.757     0.998
                                                     -2.700     0.000

   6   2p3/2 -3/2  -2   9     -35.61945235       -30276.185    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957764       -10085.880    -0.333
   6   2p1/2 -1/2   1   5     -36.13999072       -53019.082     0.332
   6   2p3/2  1/2  -2   3     -35.61970298        10098.102     0.332
   6   2p1/2  1/2   1   3     -36.13986809        53007.326    -0.331
   6   2p3/2  3/2  -2   3     -35.61982838        30275.725     0.998
                                                      0.006     0.000

   6   3s1/2 -1/2  -1  10      -3.95704237       -25418.696    -1.000
   6   3s1/2  1/2  -1   3      -3.95827769        25419.625     1.000
                                                      0.929    -0.000

   6   3p3/2 -3/2  -2  14      -2.03798643        -3606.710    -1.000
   6   3p3/2 -1/2  -2   4      -2.03838115        -1183.087    -0.350
   6   3p1/2 -1/2   1   5      -2.10037704        -6354.352     0.350
   6   3p3/2  1/2  -2   3      -2.03878098         1222.588     0.316
   6   3p1/2  1/2   1   3      -2.09997573         6314.614    -0.316
   6   3p3/2  3/2  -2   3      -2.03918612         3606.949     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.778
                                      (S)            -1.787
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000203

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22187530     -2312163.990    -0.990
   7   1s1/2  1/2  -1   2    -430.22193769      2312162.038     0.990
                                                     -1.952     0.000

   7   2s1/2 -1/2  -1   7     -48.06012076      -209143.498    -0.998
   7   2s1/2  1/2  -1   3     -48.07199012       209077.469     0.998
                                                    -66.029     0.000

   7   2p3/2 -3/2  -2   9     -40.11611629       -35192.479    -0.998
   7   2p3/2 -1/2  -2   4     -40.11918672       -11587.739    -0.345
   7   2p1/2 -1/2   1   5     -40.75591190       -62019.322     0.344
   7   2p3/2  1/2  -2   3     -40.12228633        11876.425     0.320
   7   2p1/2  1/2   1   3     -40.75288082        61741.957    -0.319
   7   2p3/2  3/2  -2   3     -40.12541599        35181.327     0.998
                                                      0.169     0.000

   7   3s1/2 -1/2  -1  11      -4.49037418       -29938.989    -1.000
   7   3s1/2  1/2  -1   3      -4.51820043        29967.655     1.000
                                                     28.666    -0.000

   7   3p3/2 -3/2  -2  14      -2.38301317        -4284.903    -1.000
   7   3p3/2 -1/2  -2   4      -2.39016678        -1191.870    -0.588
   7   3p1/2 -1/2   1   5      -2.47971546        -7809.380     0.588
   7   3p3/2  1/2  -2   4      -2.39871398         2076.297    -0.021
   7   3p1/2  1/2   1   4      -2.47112697         6918.472     0.021
   7   3p3/2  3/2  -2   3      -2.41005709         4291.387     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.144
                                      (S)           -39.316
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002366


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359789070
                  INT       -0.0359789070     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001396566
                  INT       -0.0001396566     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000218309
                  INT        0.0000218309     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038094378
                  INT       -0.0038094378     RAT   1.0000000000
 IT   2  spin     DNS       -0.0070302893
                  INT       -0.0070302893     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000027295
                  INT        0.0000027295     RAT   1.0000000000
 IT   3  charge   DNS        0.0117345680
                  INT        0.0117345680     RAT   1.0000000000
 IT   3  spin     DNS       -0.0090665703
                  INT       -0.0090665703     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001640178
                  INT        0.0001640178     RAT   1.0000000000
 IT   4  charge   DNS        0.0120800745
                  INT        0.0120800745     RAT   1.0000000000
 IT   4  spin     DNS       -0.0067553551
                  INT       -0.0067553551     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000038101
                  INT       -0.0000038101     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630671905
                  INT       -0.0630671905     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016049122
                  INT       -0.0016049122     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000568809
                  INT       -0.0000568809     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674795975
                  INT       -0.0674795975     RAT   1.0000000000
 IT   6  spin     DNS        0.0003133499
                  INT        0.0003133499     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003449422
                  INT       -0.0003449422     RAT   1.0000000000
 IT   7  charge   DNS       -0.0581430385
                  INT       -0.0581430385     RAT   1.0000000000
 IT   7  spin     DNS        0.0126437086
                  INT        0.0126437086     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015836081
                  INT       -0.0015836081     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0201231562
 <SCF>:     TOTDOSEF    25.4095391948  TOTDOSEFX   25.4095391948

 <CHRDNS>:  TOTNOS       9.0201231562  DQ           0.0001231562
 <CHRDNS>:  TOTDOS      25.4095391948  TOTDOSX     25.4095391948


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00012316 els.
 E_F CORRECTION     -0.00000485
 NEW FERMI ENERGY    0.70179902


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0064  -0.0009  -0.00000  0.00000    -2.78 s     -0.01
  p    1.2495   1.5300    0.0930  -0.0014   0.00098 -0.00004    -0.01 ns     0.00
  d    1.3147   0.3135    0.1220   0.0021  -0.00186 -0.00000    -0.02 cor   -0.01
  f    0.3623   0.0597    0.0273   0.0013  -0.00037  0.00003   -0.02
 sum   3.0097   2.9560    0.2487   0.0011  -0.00125 -0.00001    -2.82 v+c   -2.84
 E_band         1.28356040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0067  -0.0011  -0.00000  0.00000    -6.20 s      3.67
  p    1.9664   0.6503    0.0591  -0.0023  -0.00049 -0.00009    -0.09 ns    -0.03
  d   16.4878   2.6145   -1.5272  -0.0391   0.10515 -0.00015     0.08 cor    3.64
  f    0.3541   0.0667    0.0255   0.0011  -0.00012  0.00004   -0.02
 sum  18.9149   3.8938   -1.4359  -0.0413   0.10454 -0.00020    -6.22 v+c   -2.59
 E_band         2.24084304 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.51 s      8.59
  p    1.8156   0.7175    0.0731  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9153   3.5963   -0.1261  -0.0922   0.02022  0.00138     0.70 cor    8.54
  f    0.3439   0.0635    0.0251   0.0011  -0.00012  0.00004   -0.02
 sum  16.1776   4.9839   -0.0211  -0.0959   0.01982  0.00134    -8.88 v+c   -0.34
 E_band         2.88513571 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.25 s     11.80
  p    1.7591   0.7619    0.0785  -0.0033  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6869   4.5953    0.6473  -0.1248  -0.00643  0.00111     0.94 cor   11.74
  f    0.3328   0.0606    0.0246   0.0011  -0.00010  0.00004   -0.02
 sum  13.8811   6.0596    0.7573  -0.1291  -0.00673  0.00107   -10.35 v+c    1.39
 E_band         3.50645689 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0209  -0.0003  -0.00000  0.00000    -0.88 s      0.18
  p    1.4027   0.7388    0.0756  -0.0023  -0.00161  0.00001     0.02 ns    -0.00
  d    9.9863   2.5881    0.7607  -0.0016  -0.03471 -0.00014    -0.02 cor    0.18
  f    0.2868   0.0696    0.0092  -0.0007   0.00017 -0.00001    0.01
 sum  11.8615   3.9449    0.8664  -0.0049  -0.03615 -0.00015    -0.87 v+c   -0.69
 E_band         2.14774185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0216   0.0000  -0.00000 -0.00000     0.74 s     -1.79
  p    1.3545   0.7949    0.0780  -0.0018  -0.00158  0.00000     0.02 ns     0.01
  d   15.6693   3.5846    1.3410   0.0254  -0.04307 -0.00120    -0.43 cor   -1.78
  f    0.2752   0.0666    0.0086  -0.0007   0.00016 -0.00001    0.01
 sum  17.4900   5.0345    1.4491   0.0229  -0.04449 -0.00120     0.33 v+c   -1.45
 E_band         2.78762029 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0224   0.0038  -0.00000 -0.00000    22.10 s    -39.32
  p    1.3535   0.8249    0.0764   0.0037  -0.00154 -0.00004    -0.09 ns     0.17
  d   22.4545   4.6091    2.9144   0.4090   0.13481 -0.00714    -4.51 cor  -39.14
  f    0.2640   0.0637    0.0086  -0.0005   0.00015 -0.00001   -0.02
 sum  24.2704   6.1140    3.0218   0.4160   0.13342 -0.00719    17.49 v+c  -21.66
 E_band         3.43957432 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4095   9.0200             0.0446           -0.00152
 E_band         4.88225899 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955950976244589     
 <SCF>:   QEL    21.893835615132673     
 <SCF>:   QEL    22.983922244722397     
 <SCF>:   QEL    24.059621820230330     
 <SCF>:   QEL    21.944880319138324     
 <SCF>:   QEL    23.034521073261889     
 <SCF>:   QEL    24.113996386923940     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89384  -0.10616  -0.00000    1  -0.01067   0.00747
       3   721  23  22.98392  -0.01608   0.00000    1  -0.01067   0.00747
       4   721  24  24.05962   0.05962   0.00000    1  -0.01067   0.00747
       5   721  22  21.94488  -0.05512  -0.00000    2   0.01067  -0.00747
       6   721  23  23.03452   0.03452   0.00000    2   0.01067  -0.00747
       7   721  24  24.11400   0.11400   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299291

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751079
 *******************************************************************************

     rms-error for type  1:  V =  1.3127D-04     B =  1.5326D-04
     rms-error for type  2:  V =  2.7052D-04     B =  1.9223D-04
     rms-error for type  3:  V =  1.8663D-04     B =  7.6058D-04
     rms-error for type  4:  V =  8.9496D-05     B =  1.0461D-03
     rms-error for type  5:  V =  4.4077D-05     B =  2.2087D-04
     rms-error for type  6:  V =  6.5165D-05     B =  1.1940D-03
     rms-error for type  7:  V =  1.2633D-04     B =  2.1971D-03
     iter.  46     average:  V =  2.7052D-04     B =  2.1971D-03

     execution time for last iteration        14.794 sec


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


 *******************************************************************************
  46 ERR 0.271E-03 0.220E-02 EF  0.70180 -0.00000 D  25.410 M   0.0446  -0.0015
     ETOT      -3094.24299291    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386382     2     2    core     -
          Al     1  13   2  s  1/2      -6.750830     2     4    core     -
          Al     1  13   2  p  1/2      -3.993882
          Al     1  13   2  p  3/2      -3.961563     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613153     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123322     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679222
          Ti     2  22   2  p  3/2     -31.256219     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361546     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677973
          Ti     2  22   3  p  3/2      -1.629904     6    18    core     -

          V      3  23   1  s  1/2    -392.025241     2     2    core     -
          V      3  23   2  s  1/2     -42.980486     2     4    core     -
          V      3  23   2  p  1/2     -36.104860
          V      3  23   2  p  3/2     -35.584567     6    10    core     -
          V      3  23   3  s  1/2      -3.927848     2    12    core     -
          V      3  23   3  p  1/2      -2.071880
          V      3  23   3  p  3/2      -2.010472     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202186     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047845     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736036
          Cr     4  24   2  p  3/2     -40.102446     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487631     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457432
          Cr     4  24   3  p  3/2      -2.380736     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652123     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165238     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720812
          Ti     5  22   2  p  3/2     -31.297825     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395179     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661041     6    18    core     -

          V      6  23   1  s  1/2    -392.059638     2     2    core     -
          V      6  23   2  s  1/2     -43.015667     2     4    core     -
          V      6  23   2  p  1/2     -36.139933
          V      6  23   2  p  3/2     -35.619644     6    10    core     -
          V      6  23   3  s  1/2      -3.957660     2    12    core     -
          V      6  23   3  p  1/2      -2.100171
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221931     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066045     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754360
          Cr     7  24   2  p  3/2     -40.120759     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504277     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473316
          Cr     7  24   3  p  3/2      -2.396525     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639687      -345271.003    -0.997
   1   1s1/2  1/2  -1   2    -109.38636736       345271.021     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084537       -23335.488    -1.000
   1   2s1/2  1/2  -1   3      -6.75081537        23335.458     1.000
                                                     -0.030     0.000

   1   2p3/2 -3/2  -2  18      -3.96158106        -3543.491    -1.000
   1   2p3/2 -1/2  -2   4      -3.96156933        -1182.241    -0.332
   1   2p1/2 -1/2   1   5      -3.99387609        -6003.461     0.332
   1   2p3/2  1/2  -2   3      -3.96155760         1180.089     0.334
   1   2p1/2  1/2   1   3      -3.99388783         6005.614    -0.334
   1   2p3/2  3/2  -2   3      -3.96154589         3543.489     1.000
                                                      0.000    -0.000

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


          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    -355.61316206     -1761355.848    -0.992
   2   1s1/2  1/2  -1   2    -355.61314482      1761355.962     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369786      -154128.323    -0.999
   2   2s1/2  1/2  -1   3     -38.12294553       154132.357     0.999
                                                      4.034    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651954       -25846.255    -0.998
   2   2p3/2 -1/2  -2   3     -31.25631899        -8625.809    -0.332
   2   2p1/2 -1/2   1   5     -31.67912416       -45058.399     0.331
   2   2p3/2  1/2  -2   3     -31.25611863         8605.298     0.334
   2   2p1/2  1/2   1   3     -31.67932072        45078.218    -0.333
   2   2p3/2  3/2  -2   3     -31.25591845        25846.939     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36265713       -21216.449    -1.000
   2   3s1/2  1/2  -1   3      -3.36043452        21215.979     1.000
                                                     -0.470     0.000

   2   3p3/2 -3/2  -2  14      -1.63100507        -2965.185    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024816        -1029.084    -0.292
   2   3p1/2 -1/2   1   5      -1.67762828        -5144.245     0.291
   2   3p3/2  1/2  -2   4      -1.62951471          952.739     0.373
   2   3p1/2  1/2   1   4      -1.67836264         5220.698    -0.373
   2   3p3/2  3/2  -2   3      -1.62880267         2965.056     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.649
                                      (S)             3.678
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001845

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02525281     -2023733.115    -0.991
   3   1s1/2  1/2  -1   2    -392.02522980      2023733.446     0.991
                                                      0.331    -0.000

   3   2s1/2 -1/2  -1   7     -42.98158000      -180152.104    -0.998
   3   2s1/2  1/2  -1   3     -42.97939282       180164.078     0.998
                                                     11.973    -0.000

   3   2p3/2 -3/2  -2   9     -35.58542984       -30275.134    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485312       -10120.248    -0.330
   3   2p1/2 -1/2   1   5     -36.10457925       -52986.391     0.329
   3   2p3/2  1/2  -2   3     -35.58427764        10064.122     0.336
   3   2p1/2  1/2   1   3     -36.10514287        53040.464    -0.335
   3   2p3/2  3/2  -2   3     -35.58370340        30277.159     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93069633       -25385.967    -1.000
   3   3s1/2  1/2  -1   3      -3.92499976        25382.317     1.000
                                                     -3.650     0.000

   3   3p3/2 -3/2  -2  14      -2.01326136        -3598.679    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128555        -1303.713    -0.249
   3   3p1/2 -1/2   1   5      -2.07106370        -6215.752     0.249
   3   3p3/2  1/2  -2   4      -2.00943278         1119.357     0.410
   3   3p1/2  1/2   1   4      -2.07292189         6400.943    -0.410
   3   3p3/2  3/2  -2   3      -2.00768257         3597.823     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.607
                                      (S)             8.655
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001756

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20220539     -2312158.515    -0.990
   4   1s1/2  1/2  -1   2    -430.20216725      2312159.136     0.990
                                                      0.621    -0.000

   4   2s1/2 -1/2  -1   7     -48.04962324      -209098.810    -0.998
   4   2s1/2  1/2  -1   3     -48.04606693       209118.502     0.998
                                                     19.692    -0.000

   4   2p3/2 -3/2  -2   9     -40.10384253       -35184.743    -0.998
   4   2p3/2 -1/2  -2   4     -40.10290878       -11772.435    -0.329
   4   2p1/2 -1/2   1   5     -40.73558333       -61840.927     0.328
   4   2p3/2  1/2  -2   3     -40.10197771        11685.731     0.337
   4   2p1/2  1/2   1   3     -40.73649400        61924.257    -0.335
   4   2p3/2  3/2  -2   3     -40.10104931        35188.067     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49181629       -29942.226    -1.000
   4   3s1/2  1/2  -1   3      -4.48344507        29933.841     1.000
                                                     -8.385     0.000

   4   3p3/2 -3/2  -2  14      -2.38480859        -4284.860    -1.000
   4   3p3/2 -1/2  -2   4      -2.38189434        -1576.328    -0.234
   4   3p1/2 -1/2   1   5      -2.45626846        -7412.197     0.234
   4   3p3/2  1/2  -2   4      -2.37919319         1319.154     0.423
   4   3p1/2  1/2   1   4      -2.45898169         7671.253    -0.422
   4   3p3/2  3/2  -2   3      -2.37666434         4282.974     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.874
                                      (S)            11.928
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001020

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213185     -1761353.379    -0.992
   5   1s1/2  1/2  -1   2    -355.65211326      1761353.459     0.992
                                                      0.080    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524423      -154128.526    -0.999
   5   2s1/2  1/2  -1   2     -38.16523274       154128.498     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783339       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782777        -8615.549    -0.333
   5   2p1/2 -1/2   1   5     -31.72080921       -45066.581     0.332
   5   2p3/2  1/2  -2   3     -31.29782216         8614.971     0.333
   5   2p1/2  1/2   1   3     -31.72081489        45067.167    -0.332
   5   2p3/2  3/2  -2   2     -31.29781654        25845.776     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520353       -21263.432    -1.000
   5   3s1/2  1/2  -1   3      -3.39515452        21263.561     1.000
                                                      0.129    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107141        -2976.109    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105106         -993.099    -0.332
   5   3p1/2 -1/2   1   5      -1.70932527        -5202.746     0.332
   5   3p3/2  1/2  -2   3      -1.66103073          990.996     0.334
   5   3p1/2  1/2   1   3      -1.70934530         5204.794    -0.334
   5   3p3/2  3/2  -2   3      -1.66101041         2976.163     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.179
                                      (S)             0.181
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000251

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05964264     -2023733.724    -0.991
   6   1s1/2  1/2  -1   2    -392.05963332      2023733.704     0.991
                                                     -0.020     0.000

   6   2s1/2 -1/2  -1   7     -43.01540671      -180159.585    -0.998
   6   2s1/2  1/2  -1   3     -43.01592688       180156.679     0.998
                                                     -2.905     0.000

   6   2p3/2 -3/2  -2   9     -35.61944207       -30276.208    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957689       -10085.418    -0.333
   6   2p1/2 -1/2   1   5     -36.13999955       -53019.540     0.332
   6   2p3/2  1/2  -2   3     -35.61971178        10098.571     0.332
   6   2p1/2  1/2   1   3     -36.13986758        53006.888    -0.331
   6   2p3/2  3/2  -2   3     -35.61984674        30275.713     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95699466       -25418.653    -1.000
   6   3s1/2  1/2  -1   3      -3.95832460        25419.653     1.000
                                                      1.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03794002        -3606.701    -1.000
   6   3p3/2 -1/2  -2   4      -2.03836468        -1181.656    -0.352
   6   3p1/2 -1/2   1   5      -2.10039301        -6355.788     0.352
   6   3p3/2  1/2  -2   3      -2.03879526         1224.197     0.314
   6   3p1/2  1/2   1   3      -2.09996085         6312.994    -0.314
   6   3p3/2  3/2  -2   3      -2.03923201         3606.956     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.916
                                      (S)            -1.926
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000224

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22189995     -2312164.053    -0.990
   7   1s1/2  1/2  -1   2    -430.22196260      2312162.087     0.990
                                                     -1.967     0.000

   7   2s1/2 -1/2  -1   7     -48.06006581      -209143.810    -0.998
   7   2s1/2  1/2  -1   3     -48.07202466       209077.281     0.998
                                                    -66.529     0.000

   7   2p3/2 -3/2  -2   9     -40.11607484       -35192.536    -0.998
   7   2p3/2 -1/2  -2   4     -40.11916816       -11586.704    -0.346
   7   2p1/2 -1/2   1   5     -40.75591762       -62020.345     0.344
   7   2p3/2  1/2  -2   3     -40.12229111        11877.564     0.320
   7   2p1/2  1/2   1   3     -40.75286373        61740.892    -0.319
   7   2p3/2  3/2  -2   3     -40.12544456        35181.300     0.998
                                                      0.170     0.000

   7   3s1/2 -1/2  -1  11      -4.49025880       -29938.829    -1.000
   7   3s1/2  1/2  -1   3      -4.51829481        29967.714     1.000
                                                     28.885    -0.000

   7   3p3/2 -3/2  -2  14      -2.38290205        -4284.868    -1.000
   7   3p3/2 -1/2  -2   4      -2.39009745        -1191.222    -0.590
   7   3p1/2 -1/2   1   5      -2.47976627        -7810.032     0.590
   7   3p3/2  1/2  -2   4      -2.39870240         2082.707    -0.024
   7   3p1/2  1/2   1   4      -2.47111972         6912.016     0.024
   7   3p3/2  3/2  -2   3      -2.41014971         4291.402     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.437
                                      (S)           -39.610
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002381


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359726597
                  INT       -0.0359726597     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001430217
                  INT       -0.0001430217     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000219878
                  INT        0.0000219878     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038129714
                  INT       -0.0038129714     RAT   1.0000000000
 IT   2  spin     DNS       -0.0070810887
                  INT       -0.0070810887     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000020160
                  INT        0.0000020160     RAT   1.0000000000
 IT   3  charge   DNS        0.0117508013
                  INT        0.0117508013     RAT   1.0000000000
 IT   3  spin     DNS       -0.0091522624
                  INT       -0.0091522624     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001656025
                  INT        0.0001656025     RAT   1.0000000000
 IT   4  charge   DNS        0.0120960435
                  INT        0.0120960435     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068224996
                  INT       -0.0068224996     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039761
                  INT       -0.0000039761     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630508251
                  INT       -0.0630508251     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016252529
                  INT       -0.0016252529     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000568958
                  INT       -0.0000568958     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674515976
                  INT       -0.0674515976     RAT   1.0000000000
 IT   6  spin     DNS        0.0003148947
                  INT        0.0003148947     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003486116
                  INT       -0.0003486116     RAT   1.0000000000
 IT   7  charge   DNS       -0.0580753597
                  INT       -0.0580753597     RAT   1.0000000000
 IT   7  spin     DNS        0.0127298074
                  INT        0.0127298074     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015939033
                  INT       -0.0015939033     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200581849
 <SCF>:     TOTDOSEF    25.4100047779  TOTDOSEFX   25.4100047779

 <CHRDNS>:  TOTNOS       9.0200581849  DQ           0.0000581849
 <CHRDNS>:  TOTDOS      25.4100047779  TOTDOSX     25.4100047779


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00005818 els.
 E_F CORRECTION     -0.00000229
 NEW FERMI ENERGY    0.70179673


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0065  -0.0009  -0.00000  0.00000    -2.81 s     -0.01
  p    1.2496   1.5300    0.0937  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3145   0.3135    0.1231   0.0021  -0.00187 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0276   0.0013  -0.00037  0.00003   -0.02
 sum   3.0096   2.9560    0.2508   0.0011  -0.00125 -0.00001    -2.86 v+c   -2.87
 E_band         1.28356283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0068  -0.0012  -0.00000  0.00000    -6.24 s      3.68
  p    1.9671   0.6503    0.0593  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.4961   2.6145   -1.5450  -0.0393   0.10614 -0.00016     0.08 cor    3.65
  f    0.3541   0.0667    0.0257   0.0011  -0.00011  0.00004   -0.02
 sum  18.9237   3.8938   -1.4532  -0.0416   0.10553 -0.00021    -6.27 v+c   -2.62
 E_band         2.24083631 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.60 s      8.65
  p    1.8161   0.7175    0.0735  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9199   3.5963   -0.1305  -0.0930   0.02040  0.00139     0.71 cor    8.61
  f    0.3439   0.0635    0.0254   0.0011  -0.00012  0.00004   -0.02
 sum  16.1828   4.9839   -0.0248  -0.0967   0.01999  0.00135    -8.96 v+c   -0.35
 E_band         2.88513960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.37 s     11.93
  p    1.7596   0.7619    0.0790  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6894   4.5953    0.6521  -0.1262  -0.00661  0.00112     0.95 cor   11.87
  f    0.3327   0.0606    0.0248   0.0011  -0.00010  0.00004   -0.02
 sum  13.8841   6.0596    0.7628  -0.1304  -0.00691  0.00109   -10.47 v+c    1.40
 E_band         3.50644779 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0210  -0.0003  -0.00000  0.00000    -0.90 s      0.18
  p    1.4030   0.7388    0.0762  -0.0023  -0.00162  0.00001     0.02 ns    -0.00
  d    9.9866   2.5881    0.7671  -0.0016  -0.03503 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8621   3.9449    0.8737  -0.0050  -0.03648 -0.00015    -0.88 v+c   -0.70
 E_band         2.14774488 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0218   0.0000  -0.00000 -0.00000     0.81 s     -1.93
  p    1.3548   0.7949    0.0785  -0.0018  -0.00159  0.00000     0.02 ns     0.01
  d   15.6685   3.5846    1.3561   0.0264  -0.04355 -0.00123    -0.44 cor   -1.92
  f    0.2752   0.0666    0.0087  -0.0007   0.00016 -0.00001    0.01
 sum  17.4896   5.0345    1.4650   0.0240  -0.04499 -0.00123     0.39 v+c   -1.52
 E_band         2.78762609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0226   0.0038  -0.00000 -0.00000    22.26 s    -39.61
  p    1.3538   0.8249    0.0769   0.0038  -0.00156 -0.00004    -0.09 ns     0.17
  d   22.4470   4.6091    2.9372   0.4121   0.13564 -0.00720    -4.54 cor  -39.44
  f    0.2640   0.0637    0.0086  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2632   6.1140    3.0454   0.4191   0.13424 -0.00724    17.61 v+c  -21.83
 E_band         3.43954431 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4100   9.0200             0.0451           -0.00154
 E_band         4.88225456 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955953184911065     
 <SCF>:   QEL    21.893838092019543     
 <SCF>:   QEL    22.983931127213889     
 <SCF>:   QEL    24.059613033482655     
 <SCF>:   QEL    21.944885805679260     
 <SCF>:   QEL    23.034525810239870     
 <SCF>:   QEL    24.113976952804073     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961   0.00000    1  -0.01067   0.00747
       5   721  22  21.94489  -0.05511   0.00000    2   0.01067  -0.00747
       6   721  23  23.03453   0.03453   0.00000    2   0.01067  -0.00747
       7   721  24  24.11398   0.11398   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299342

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751079
 *******************************************************************************

     rms-error for type  1:  V =  1.1080D-04     B =  1.4961D-04
     rms-error for type  2:  V =  1.3377D-04     B =  2.2308D-04
     rms-error for type  3:  V =  6.2431D-05     B =  7.8516D-04
     rms-error for type  4:  V =  1.6970D-04     B =  1.0476D-03
     rms-error for type  5:  V =  1.1124D-04     B =  2.2880D-04
     rms-error for type  6:  V =  1.0345D-04     B =  1.1211D-03
     rms-error for type  7:  V =  2.6009D-04     B =  2.2207D-03
     iter.  47     average:  V =  2.6009D-04     B =  2.2207D-03

     execution time for last iteration        14.723 sec


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


 *******************************************************************************
  47 ERR 0.260E-03 0.222E-02 EF  0.70180 -0.00000 D  25.410 M   0.0451  -0.0015
     ETOT      -3094.24299342    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386383     2     2    core     -
          Al     1  13   2  s  1/2      -6.750833     2     4    core     -
          Al     1  13   2  p  1/2      -3.993884
          Al     1  13   2  p  3/2      -3.961565     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613161     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123323     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679225
          Ti     2  22   2  p  3/2     -31.256221     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361547     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677974
          Ti     2  22   3  p  3/2      -1.629905     6    18    core     -

          V      3  23   1  s  1/2    -392.025254     2     2    core     -
          V      3  23   2  s  1/2     -42.980490     2     4    core     -
          V      3  23   2  p  1/2     -36.104865
          V      3  23   2  p  3/2     -35.584572     6    10    core     -
          V      3  23   3  s  1/2      -3.927848     2    12    core     -
          V      3  23   3  p  1/2      -2.071880
          V      3  23   3  p  3/2      -2.010472     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202205     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047851     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736043
          Cr     4  24   2  p  3/2     -40.102453     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487631     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457432
          Cr     4  24   3  p  3/2      -2.380737     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652124     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165238     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395179     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661041     6    18    core     -

          V      6  23   1  s  1/2    -392.059642     2     2    core     -
          V      6  23   2  s  1/2     -43.015667     2     4    core     -
          V      6  23   2  p  1/2     -36.139934
          V      6  23   2  p  3/2     -35.619645     6    10    core     -
          V      6  23   3  s  1/2      -3.957659     2    12    core     -
          V      6  23   3  p  1/2      -2.100170
          V      6  23   3  p  3/2      -2.038585     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221937     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066040     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754356
          Cr     7  24   2  p  3/2     -40.120755     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504272     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473312
          Cr     7  24   3  p  3/2      -2.396521     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639760      -345271.005    -0.997
   1   1s1/2  1/2  -1   2    -109.38636783       345271.023     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084770       -23335.486    -1.000
   1   2s1/2  1/2  -1   3      -6.75081741        23335.456     1.000
                                                     -0.030     0.000

   1   2p3/2 -3/2  -2  18      -3.96158309        -3543.491    -1.000
   1   2p3/2 -1/2  -2   4      -3.96157125        -1182.251    -0.332
   1   2p1/2 -1/2   1   5      -3.99387790        -6003.451     0.332
   1   2p3/2  1/2  -2   3      -3.96155942         1180.079     0.334
   1   2p1/2  1/2   1   3      -3.99388975         6005.624    -0.334
   1   2p3/2  3/2  -2   3      -3.96154759         3543.489     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61316979     -1761355.857    -0.992
   2   1s1/2  1/2  -1   2    -355.61315249      1761355.971     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12370024      -154128.329    -0.999
   2   2s1/2  1/2  -1   3     -38.12294642       154132.371     0.999
                                                      4.042    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652239       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.25632143        -8625.830    -0.332
   2   2p1/2 -1/2   1   5     -31.67912625       -45058.384     0.331
   2   2p3/2  1/2  -2   3     -31.25612067         8605.279     0.334
   2   2p1/2  1/2   1   3     -31.67932320        45078.242    -0.333
   2   2p3/2  3/2  -2   3     -31.25592009        25846.942     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36266007       -21216.445    -1.000
   2   3s1/2  1/2  -1   3      -3.36043327        21215.973     1.000
                                                     -0.472     0.000

   2   3p3/2 -3/2  -2  14      -1.63100816        -2965.184    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024979        -1029.164    -0.292
   2   3p1/2 -1/2   1   5      -1.67762869        -5144.162     0.291
   2   3p3/2  1/2  -2   4      -1.62951498          952.677     0.373
   2   3p1/2  1/2   1   4      -1.67836443         5220.758    -0.373
   2   3p3/2  3/2  -2   3      -1.62880165         2965.054     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.655
                                      (S)             3.684
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001848

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02526515     -2023733.127    -0.991
   3   1s1/2  1/2  -1   2    -392.02524203      2023733.459     0.991
                                                      0.332    -0.000

   3   2s1/2 -1/2  -1   7     -42.98158776      -180152.100    -0.998
   3   2s1/2  1/2  -1   3     -42.97939306       180164.114     0.998
                                                     12.014    -0.000

   3   2p3/2 -3/2  -2   9     -35.58543771       -30275.134    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485900       -10120.346    -0.330
   3   2p1/2 -1/2   1   5     -36.10458327       -52986.303     0.329
   3   2p3/2  1/2  -2   3     -35.58428154        10064.028     0.336
   3   2p1/2  1/2   1   3     -36.10514882        53040.563    -0.335
   3   2p3/2  3/2  -2   3     -35.58370534        30277.166     0.998
                                                     -0.027    -0.000

   3   3s1/2 -1/2  -1  10      -3.93070593       -25385.974    -1.000
   3   3s1/2  1/2  -1   3      -3.92498987        25382.312     1.000
                                                     -3.662     0.000

   3   3p3/2 -3/2  -2  14      -2.01327080        -3598.680    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128783        -1304.113    -0.249
   3   3p1/2 -1/2   1   5      -2.07106122        -6215.351     0.248
   3   3p3/2  1/2  -2   4      -2.00942876         1119.122     0.411
   3   3p1/2  1/2   1   4      -2.07292572         6401.179    -0.410
   3   3p3/2  3/2  -2   3      -2.00767294         3597.822     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      8.636
                                      (S)             8.684
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001762

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20222456     -2312158.534    -0.990
   4   1s1/2  1/2  -1   2    -430.20218620      2312159.158     0.990
                                                      0.624    -0.000

   4   2s1/2 -1/2  -1   7     -48.04963702      -209098.792    -0.998
   4   2s1/2  1/2  -1   3     -48.04606428       209118.574     0.998
                                                     19.783    -0.000

   4   2p3/2 -3/2  -2   9     -40.10385609       -35184.742    -0.998
   4   2p3/2 -1/2  -2   4     -40.10291801       -11772.640    -0.329
   4   2p1/2 -1/2   1   5     -40.73558848       -61840.742     0.328
   4   2p3/2  1/2  -2   3     -40.10198264        11685.535     0.337
   4   2p1/2  1/2   1   3     -40.73650336        61924.458    -0.335
   4   2p3/2  3/2  -2   3     -40.10104995        35188.081     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49183571       -29942.244    -1.000
   4   3s1/2  1/2  -1   3      -4.48342574        29933.821     1.000
                                                     -8.423     0.000

   4   3p3/2 -3/2  -2  14      -2.38482758        -4284.864    -1.000
   4   3p3/2 -1/2  -2   4      -2.38189888        -1577.111    -0.233
   4   3p1/2 -1/2   1   5      -2.45626417        -7411.409     0.233
   4   3p3/2  1/2  -2   4      -2.37918535         1318.736     0.423
   4   3p1/2  1/2   1   4      -2.45898983         7671.675    -0.423
   4   3p3/2  3/2  -2   3      -2.37664561         4282.969     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.929
                                      (S)            11.984
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001024

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213385     -1761353.385    -0.992
   5   1s1/2  1/2  -1   2    -355.65211514      1761353.465     0.992
                                                      0.080    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524331      -154128.530    -0.999
   5   2s1/2  1/2  -1   2     -38.16523172       154128.502     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783273       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782707        -8615.552    -0.333
   5   2p1/2 -1/2   1   5     -31.72080848       -45066.581     0.332
   5   2p3/2  1/2  -2   3     -31.29782141         8614.969     0.333
   5   2p1/2  1/2   1   3     -31.72081420        45067.171    -0.332
   5   2p3/2  3/2  -2   2     -31.29781575        25845.777     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520347       -21263.428    -1.000
   5   3s1/2  1/2  -1   3      -3.39515414        21263.557     1.000
                                                      0.129    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107146        -2976.108    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105098         -993.105    -0.332
   5   3p1/2 -1/2   1   5      -1.70932506        -5202.738     0.332
   5   3p3/2  1/2  -2   3      -1.66103053          990.989     0.334
   5   3p1/2  1/2   1   3      -1.70934521         5204.799    -0.334
   5   3p3/2  3/2  -2   3      -1.66101009         2976.163     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.180
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000252

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05964720     -2023733.733    -0.991
   6   1s1/2  1/2  -1   2    -392.05963775      2023733.711     0.991
                                                     -0.021     0.000

   6   2s1/2 -1/2  -1   7     -43.01539953      -180159.633    -0.998
   6   2s1/2  1/2  -1   3     -43.01593427       180156.646     0.998
                                                     -2.987     0.000

   6   2p3/2 -3/2  -2   9     -35.61943691       -30276.217    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957553       -10085.234    -0.333
   6   2p1/2 -1/2   1   5     -36.14000199       -53019.720     0.332
   6   2p3/2  1/2  -2   3     -35.61971421        10098.757     0.332
   6   2p1/2  1/2   1   3     -36.13986630        53006.712    -0.331
   6   2p3/2  3/2  -2   3     -35.61985297        30275.708     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95697523       -25418.636    -1.000
   6   3s1/2  1/2  -1   3      -3.95834279        25419.663     1.000
                                                      1.028    -0.000

   6   3p3/2 -3/2  -2  14      -2.03792113        -3606.697    -1.000
   6   3p3/2 -1/2  -2   4      -2.03835768        -1181.089    -0.352
   6   3p1/2 -1/2   1   5      -2.10039894        -6356.357     0.352
   6   3p3/2  1/2  -2   3      -2.03880048         1224.839     0.314
   6   3p1/2  1/2   1   3      -2.09995451         6312.348    -0.314
   6   3p3/2  3/2  -2   3      -2.03924981         3606.959     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.971
                                      (S)            -1.981
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000233

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22190607     -2312164.074    -0.990
   7   1s1/2  1/2  -1   2    -430.22196885      2312162.101     0.990
                                                     -1.973     0.000

   7   2s1/2 -1/2  -1   7     -48.06004197      -209143.935    -0.998
   7   2s1/2  1/2  -1   3     -48.07203858       209077.195     0.998
                                                    -66.739     0.000

   7   2p3/2 -3/2  -2   9     -40.11605629       -35192.559    -0.998
   7   2p3/2 -1/2  -2   4     -40.11915928       -11586.267    -0.346
   7   2p1/2 -1/2   1   5     -40.75591896       -62020.774     0.345
   7   2p3/2  1/2  -2   3     -40.12229208        11878.044     0.320
   7   2p1/2  1/2   1   3     -40.75285544        61740.440    -0.318
   7   2p3/2  3/2  -2   3     -40.12545558        35181.287     0.998
                                                      0.171     0.000

   7   3s1/2 -1/2  -1  11      -4.49021008       -29938.763    -1.000
   7   3s1/2  1/2  -1   3      -4.51833463        29967.741     1.000
                                                     28.978    -0.000

   7   3p3/2 -3/2  -2  14      -2.38285507        -4284.854    -1.000
   7   3p3/2 -1/2  -2   4      -2.39006807        -1190.952    -0.590
   7   3p1/2 -1/2   1   5      -2.47978770        -7810.304     0.590
   7   3p3/2  1/2  -2   4      -2.39869735         2085.419    -0.025
   7   3p1/2  1/2   1   4      -2.47111668         6909.286     0.025
   7   3p3/2  3/2  -2   3      -2.41018873         4291.408     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.561
                                      (S)           -39.734
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002387


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359698630
                  INT       -0.0359698630     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001444054
                  INT       -0.0001444054     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000220512
                  INT        0.0000220512     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038147639
                  INT       -0.0038147639     RAT   1.0000000000
 IT   2  spin     DNS       -0.0071023479
                  INT       -0.0071023479     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000017250
                  INT        0.0000017250     RAT   1.0000000000
 IT   3  charge   DNS        0.0117580571
                  INT        0.0117580571     RAT   1.0000000000
 IT   3  spin     DNS       -0.0091880755
                  INT       -0.0091880755     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001662710
                  INT        0.0001662710     RAT   1.0000000000
 IT   4  charge   DNS        0.0121034827
                  INT        0.0121034827     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068503961
                  INT       -0.0068503961     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040459
                  INT       -0.0000040459     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630434331
                  INT       -0.0630434331     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016336562
                  INT       -0.0016336562     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000568937
                  INT       -0.0000568937     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674391793
                  INT       -0.0674391793     RAT   1.0000000000
 IT   6  spin     DNS        0.0003155008
                  INT        0.0003155008     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003500925
                  INT       -0.0003500925     RAT   1.0000000000
 IT   7  charge   DNS       -0.0580460787
                  INT       -0.0580460787     RAT   1.0000000000
 IT   7  spin     DNS        0.0127660924
                  INT        0.0127660924     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015981543
                  INT       -0.0015981543     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200209401
 <SCF>:     TOTDOSEF    25.4102431678  TOTDOSEFX   25.4102431678

 <CHRDNS>:  TOTNOS       9.0200209401  DQ           0.0000209401
 <CHRDNS>:  TOTDOS      25.4102431678  TOTDOSX     25.4102431678


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002094 els.
 E_F CORRECTION     -0.00000082
 NEW FERMI ENERGY    0.70179590


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0065  -0.0009  -0.00000  0.00000    -2.83 s     -0.01
  p    1.2496   1.5300    0.0940  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3145   0.3135    0.1236   0.0022  -0.00187 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0277   0.0013  -0.00037  0.00003   -0.02
 sum   3.0096   2.9560    0.2517   0.0011  -0.00126 -0.00001    -2.88 v+c   -2.89
 E_band         1.28356427 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0068  -0.0012  -0.00000  0.00000    -6.26 s      3.68
  p    1.9674   0.6503    0.0594  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.4998   2.6145   -1.5524  -0.0394   0.10656 -0.00016     0.08 cor    3.66
  f    0.3541   0.0667    0.0258   0.0012  -0.00011  0.00004   -0.02
 sum  18.9277   3.8938   -1.4604  -0.0417   0.10594 -0.00021    -6.29 v+c   -2.63
 E_band         2.24083407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.63 s      8.68
  p    1.8163   0.7175    0.0736  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9221   3.5963   -0.1322  -0.0933   0.02048  0.00140     0.71 cor    8.64
  f    0.3438   0.0635    0.0254   0.0011  -0.00011  0.00004   -0.02
 sum  16.1852   4.9839   -0.0263  -0.0971   0.02007  0.00136    -9.00 v+c   -0.36
 E_band         2.88513946 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.42 s     11.98
  p    1.7599   0.7619    0.0791  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6906   4.5953    0.6542  -0.1268  -0.00668  0.00112     0.95 cor   11.93
  f    0.3327   0.0606    0.0249   0.0011  -0.00010  0.00004   -0.02
 sum  13.8854   6.0596    0.7652  -0.1310  -0.00698  0.00109   -10.52 v+c    1.41
 E_band         3.50644660 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0211  -0.0003  -0.00000  0.00000    -0.90 s      0.18
  p    1.4032   0.7388    0.0764  -0.0024  -0.00163  0.00001     0.02 ns    -0.00
  d    9.9867   2.5881    0.7698  -0.0017  -0.03516 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8624   3.9449    0.8767  -0.0050  -0.03662 -0.00015    -0.89 v+c   -0.71
 E_band         2.14774572 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0218   0.0000  -0.00000 -0.00000     0.84 s     -1.98
  p    1.3549   0.7949    0.0787  -0.0018  -0.00160  0.00000     0.02 ns     0.01
  d   15.6681   3.5846    1.3623   0.0268  -0.04375 -0.00124    -0.45 cor   -1.97
  f    0.2752   0.0666    0.0087  -0.0007   0.00016 -0.00001    0.01
 sum  17.4894   5.0345    1.4716   0.0244  -0.04519 -0.00124     0.42 v+c   -1.55
 E_band         2.78762725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0227   0.0038  -0.00000 -0.00000    22.33 s    -39.73
  p    1.3539   0.8249    0.0771   0.0038  -0.00156 -0.00004    -0.09 ns     0.17
  d   22.4436   4.6091    2.9467   0.4134   0.13599 -0.00722    -4.56 cor  -39.56
  f    0.2641   0.0637    0.0086  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2600   6.1140    3.0551   0.4204   0.13459 -0.00726    17.66 v+c  -21.90
 E_band         3.43953563 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4102   9.0200             0.0453           -0.00155
 E_band         4.88225362 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955954296533575     
 <SCF>:   QEL    21.893838885765692     
 <SCF>:   QEL    22.983930553161557     
 <SCF>:   QEL    24.059613280054805     
 <SCF>:   QEL    21.944886445123508     
 <SCF>:   QEL    23.034524734885746     
 <SCF>:   QEL    24.113974762158545     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405   0.00000    1  -0.01067   0.00747
       2   721  22  21.89384  -0.10616  -0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961   0.00000    1  -0.01067   0.00747
       5   721  22  21.94489  -0.05511   0.00000    2   0.01067  -0.00747
       6   721  23  23.03452   0.03452   0.00000    2   0.01067  -0.00747
       7   721  24  24.11397   0.11397  -0.00000    2   0.01067  -0.00747

     total energy       -3094.24299362

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751078
 *******************************************************************************

     rms-error for type  1:  V =  1.0313D-04     B =  1.4838D-04
     rms-error for type  2:  V =  9.2991D-05     B =  2.3516D-04
     rms-error for type  3:  V =  6.0214D-05     B =  7.9428D-04
     rms-error for type  4:  V =  1.6292D-04     B =  1.0481D-03
     rms-error for type  5:  V =  1.2104D-04     B =  2.3132D-04
     rms-error for type  6:  V =  8.5724D-05     B =  1.0928D-03
     rms-error for type  7:  V =  2.5235D-04     B =  2.2302D-03
     iter.  48     average:  V =  2.5235D-04     B =  2.2302D-03

     execution time for last iteration        14.710 sec


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


 *******************************************************************************
  48 ERR 0.252E-03 0.223E-02 EF  0.70180 -0.00000 D  25.410 M   0.0453  -0.0015
     ETOT      -3094.24299362    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386383     2     2    core     -
          Al     1  13   2  s  1/2      -6.750833     2     4    core     -
          Al     1  13   2  p  1/2      -3.993884
          Al     1  13   2  p  3/2      -3.961565     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613164     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123326     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679227
          Ti     2  22   2  p  3/2     -31.256224     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361548     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677975
          Ti     2  22   3  p  3/2      -1.629906     6    18    core     -

          V      3  23   1  s  1/2    -392.025251     2     2    core     -
          V      3  23   2  s  1/2     -42.980489     2     4    core     -
          V      3  23   2  p  1/2     -36.104863
          V      3  23   2  p  3/2     -35.584570     6    10    core     -
          V      3  23   3  s  1/2      -3.927847     2    12    core     -
          V      3  23   3  p  1/2      -2.071879
          V      3  23   3  p  3/2      -2.010471     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202202     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047848     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736041
          Cr     4  24   2  p  3/2     -40.102450     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487630     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457432
          Cr     4  24   3  p  3/2      -2.380736     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652125     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165237     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395178     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661040     6    18    core     -

          V      6  23   1  s  1/2    -392.059641     2     2    core     -
          V      6  23   2  s  1/2     -43.015666     2     4    core     -
          V      6  23   2  p  1/2     -36.139933
          V      6  23   2  p  3/2     -35.619644     6    10    core     -
          V      6  23   3  s  1/2      -3.957658     2    12    core     -
          V      6  23   3  p  1/2      -2.100170
          V      6  23   3  p  3/2      -2.038585     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221933     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066035     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754352
          Cr     7  24   2  p  3/2     -40.120751     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504269     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473309
          Cr     7  24   3  p  3/2      -2.396518     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639801      -345271.006    -0.997
   1   1s1/2  1/2  -1   2    -109.38636812       345271.024     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084777       -23335.486    -1.000
   1   2s1/2  1/2  -1   3      -6.75081735        23335.456     1.000
                                                     -0.030     0.000

   1   2p3/2 -3/2  -2  18      -3.96158317        -3543.491    -1.000
   1   2p3/2 -1/2  -2   4      -3.96157127        -1182.255    -0.332
   1   2p1/2 -1/2   1   5      -3.99387788        -6003.446     0.332
   1   2p3/2  1/2  -2   3      -3.96155939         1180.075     0.334
   1   2p1/2  1/2   1   3      -3.99388977         6005.629    -0.334
   1   2p3/2  3/2  -2   3      -3.96154751         3543.489     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61317262     -1761355.858    -0.992
   2   1s1/2  1/2  -1   2    -355.61315527      1761355.972     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12370320      -154128.327    -0.999
   2   2s1/2  1/2  -1   3     -38.12294821       154132.375     0.999
                                                      4.048    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652529       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.25632402        -8625.847    -0.332
   2   2p1/2 -1/2   1   5     -31.67912853       -45058.368     0.331
   2   2p3/2  1/2  -2   3     -31.25612294         8605.263     0.334
   2   2p1/2  1/2   1   3     -31.67932579        45078.258    -0.333
   2   2p3/2  3/2  -2   3     -31.25592205        25846.943     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36266292       -21216.448    -1.000
   2   3s1/2  1/2  -1   3      -3.36043273        21215.975     1.000
                                                     -0.474     0.000

   2   3p3/2 -3/2  -2  14      -1.63101088        -2965.185    -1.000
   2   3p3/2 -1/2  -2   4      -1.63025134        -1029.230    -0.291
   2   3p1/2 -1/2   1   5      -1.67762928        -5144.097     0.291
   2   3p3/2  1/2  -2   4      -1.62951542          952.627     0.373
   2   3p1/2  1/2   1   4      -1.67836612         5220.809    -0.373
   2   3p3/2  3/2  -2   3      -1.62880105         2965.055     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.660
                                      (S)             3.689
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001850

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02526297     -2023733.126    -0.991
   3   1s1/2  1/2  -1   2    -392.02523980      2023733.459     0.991
                                                      0.333    -0.000

   3   2s1/2 -1/2  -1   7     -42.98158883      -180152.085    -0.998
   3   2s1/2  1/2  -1   3     -42.97938907       180164.127     0.998
                                                     12.042    -0.000

   3   2p3/2 -3/2  -2   9     -35.58543816       -30275.131    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485811       -10120.412    -0.330
   3   2p1/2 -1/2   1   5     -36.10458106       -52986.239     0.329
   3   2p3/2  1/2  -2   3     -35.58427932        10063.964     0.336
   3   2p1/2  1/2   1   3     -36.10514792        53040.624    -0.335
   3   2p3/2  3/2  -2   3     -35.58370179        30277.168     0.998
                                                     -0.027    -0.000

   3   3s1/2 -1/2  -1  10      -3.93071191       -25385.976    -1.000
   3   3s1/2  1/2  -1   3      -3.92498269        25382.305     1.000
                                                     -3.671     0.000

   3   3p3/2 -3/2  -2  14      -2.01327670        -3598.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128889        -1304.383    -0.248
   3   3p1/2 -1/2   1   5      -2.07105906        -6215.079     0.248
   3   3p3/2  1/2  -2   4      -2.00942557         1118.963     0.411
   3   3p1/2  1/2   1   4      -2.07292783         6401.338    -0.410
   3   3p3/2  3/2  -2   3      -2.00766595         3597.820     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      8.656
                                      (S)             8.704
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001766

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20222120     -2312158.531    -0.990
   4   1s1/2  1/2  -1   2    -430.20218273      2312159.157     0.990
                                                      0.626    -0.000

   4   2s1/2 -1/2  -1   7     -48.04963979      -209098.761    -0.998
   4   2s1/2  1/2  -1   3     -48.04605649       209118.601     0.998
                                                     19.841    -0.000

   4   2p3/2 -3/2  -2   9     -40.10385761       -35184.737    -0.998
   4   2p3/2 -1/2  -2   4     -40.10291675       -11772.770    -0.329
   4   2p1/2 -1/2   1   5     -40.73558451       -61840.616     0.328
   4   2p3/2  1/2  -2   3     -40.10197862        11685.408     0.337
   4   2p1/2  1/2   1   3     -40.73650209        61924.579    -0.335
   4   2p3/2  3/2  -2   3     -40.10104318        35188.086     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49184722       -29942.251    -1.000
   4   3s1/2  1/2  -1   3      -4.48341242        29933.804     1.000
                                                     -8.448     0.000

   4   3p3/2 -3/2  -2  14      -2.38483886        -4284.866    -1.000
   4   3p3/2 -1/2  -2   4      -2.38190089        -1577.613    -0.233
   4   3p1/2 -1/2   1   5      -2.45626051        -7410.902     0.233
   4   3p3/2  1/2  -2   4      -2.37917943         1318.468     0.423
   4   3p1/2  1/2   1   4      -2.45899414         7671.944    -0.423
   4   3p3/2  3/2  -2   3      -2.37663273         4282.965     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.965
                                      (S)            12.019
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001027

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213393     -1761353.385    -0.992
   5   1s1/2  1/2  -1   2    -355.65211517      1761353.465     0.992
                                                      0.080    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524305      -154128.530    -0.999
   5   2s1/2  1/2  -1   2     -38.16523135       154128.503     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783251       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782681        -8615.553    -0.333
   5   2p1/2 -1/2   1   5     -31.72080819       -45066.579     0.332
   5   2p3/2  1/2  -2   3     -31.29782112         8614.967     0.333
   5   2p1/2  1/2   1   3     -31.72081395        45067.173    -0.332
   5   2p3/2  3/2  -2   2     -31.29781542        25845.777     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520312       -21263.427    -1.000
   5   3s1/2  1/2  -1   3      -3.39515345        21263.557     1.000
                                                      0.130    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107114        -2976.108    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105054         -993.112    -0.332
   5   3p1/2 -1/2   1   5      -1.70932449        -5202.732     0.332
   5   3p3/2  1/2  -2   3      -1.66102996          990.982     0.334
   5   3p1/2  1/2   1   3      -1.70934477         5204.805    -0.334
   5   3p3/2  3/2  -2   3      -1.66100939         2976.163     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.181
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000253

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05964597     -2023733.733    -0.991
   6   1s1/2  1/2  -1   2    -392.05963646      2023733.711     0.991
                                                     -0.022     0.000

   6   2s1/2 -1/2  -1   7     -43.01539447      -180159.654    -0.998
   6   2s1/2  1/2  -1   3     -43.01593684       180156.625     0.998
                                                     -3.030     0.000

   6   2p3/2 -3/2  -2   9     -35.61943267       -30276.220    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957327       -10085.137    -0.333
   6   2p1/2 -1/2   1   5     -36.14000171       -53019.814     0.332
   6   2p3/2  1/2  -2   3     -35.61971395        10098.854     0.332
   6   2p1/2  1/2   1   3     -36.13986407        53006.618    -0.331
   6   2p3/2  3/2  -2   3     -35.61985471        30275.705     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95696454       -25418.627    -1.000
   6   3s1/2  1/2  -1   3      -3.95835181        25419.669     1.000
                                                      1.042    -0.000

   6   3p3/2 -3/2  -2  14      -2.03791072        -3606.695    -1.000
   6   3p3/2 -1/2  -2   4      -2.03835350        -1180.792    -0.352
   6   3p1/2 -1/2   1   5      -2.10040154        -6356.655     0.352
   6   3p3/2  1/2  -2   3      -2.03880271         1225.175     0.314
   6   3p1/2  1/2   1   3      -2.09995069         6312.009    -0.313
   6   3p3/2  3/2  -2   3      -2.03925864         3606.960     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.999
                                      (S)            -2.010
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000237

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22190182     -2312164.077    -0.990
   7   1s1/2  1/2  -1   2    -430.22196471      2312162.100     0.990
                                                     -1.977     0.000

   7   2s1/2 -1/2  -1   7     -48.06002505      -209144.003    -0.998
   7   2s1/2  1/2  -1   3     -48.07204580       209077.129     0.998
                                                    -66.874     0.000

   7   2p3/2 -3/2  -2   9     -40.11604206       -35192.571    -0.998
   7   2p3/2 -1/2  -2   4     -40.11915122       -11585.986    -0.346
   7   2p1/2 -1/2   1   5     -40.75591739       -62021.044     0.345
   7   2p3/2  1/2  -2   3     -40.12229032        11878.351     0.320
   7   2p1/2  1/2   1   3     -40.75284770        61740.145    -0.318
   7   2p3/2  3/2  -2   3     -40.12546025        35181.275     0.998
                                                      0.171     0.000

   7   3s1/2 -1/2  -1  11      -4.49017847       -29938.725    -1.000
   7   3s1/2  1/2  -1   3      -4.51835961        29967.761     1.000
                                                     29.036    -0.000

   7   3p3/2 -3/2  -2  14      -2.38282451        -4284.845    -1.000
   7   3p3/2 -1/2  -2   4      -2.39004874        -1190.781    -0.591
   7   3p1/2 -1/2   1   5      -2.47980090        -7810.478     0.591
   7   3p3/2  1/2  -2   4      -2.39869356         2087.154    -0.026
   7   3p1/2  1/2   1   4      -2.47111425         6907.540     0.026
   7   3p3/2  3/2  -2   3      -2.41021315         4291.413     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.640
                                      (S)           -39.814
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002391


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359683038
                  INT       -0.0359683038     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001451046
                  INT       -0.0001451046     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000220900
                  INT        0.0000220900     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038155788
                  INT       -0.0038155788     RAT   1.0000000000
 IT   2  spin     DNS       -0.0071162695
                  INT       -0.0071162695     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000016144
                  INT        0.0000016144     RAT   1.0000000000
 IT   3  charge   DNS        0.0117620420
                  INT        0.0117620420     RAT   1.0000000000
 IT   3  spin     DNS       -0.0092100920
                  INT       -0.0092100920     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001666914
                  INT        0.0001666914     RAT   1.0000000000
 IT   4  charge   DNS        0.0121073367
                  INT        0.0121073367     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068671423
                  INT       -0.0068671423     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040896
                  INT       -0.0000040896     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630393431
                  INT       -0.0630393431     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016383558
                  INT       -0.0016383558     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000569059
                  INT       -0.0000569059     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674321866
                  INT       -0.0674321866     RAT   1.0000000000
 IT   6  spin     DNS        0.0003164164
                  INT        0.0003164164     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003509730
                  INT       -0.0003509730     RAT   1.0000000000
 IT   7  charge   DNS       -0.0580283524
                  INT       -0.0580283524     RAT   1.0000000000
 IT   7  spin     DNS        0.0127903788
                  INT        0.0127903788     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0016008328
                  INT       -0.0016008328     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200049423
 <SCF>:     TOTDOSEF    25.4103091475  TOTDOSEFX   25.4103091475

 <CHRDNS>:  TOTNOS       9.0200049423  DQ           0.0000049423
 <CHRDNS>:  TOTDOS      25.4103091475  TOTDOSX     25.4103091475


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000494 els.
 E_F CORRECTION     -0.00000019
 NEW FERMI ENERGY    0.70179571


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0065  -0.0009  -0.00000  0.00000    -2.84 s     -0.01
  p    1.2497   1.5300    0.0942  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3144   0.3135    0.1239   0.0022  -0.00187 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0277   0.0013  -0.00037  0.00003   -0.02
 sum   3.0095   2.9560    0.2523   0.0011  -0.00126 -0.00001    -2.89 v+c   -2.90
 E_band         1.28356599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0068  -0.0012  -0.00000  0.00000    -6.27 s      3.69
  p    1.9675   0.6503    0.0595  -0.0023  -0.00051 -0.00009    -0.09 ns    -0.03
  d   16.5019   2.6145   -1.5568  -0.0395   0.10681 -0.00016     0.08 cor    3.66
  f    0.3541   0.0667    0.0259   0.0012  -0.00011  0.00004   -0.02
 sum  18.9300   3.8938   -1.4646  -0.0418   0.10619 -0.00021    -6.30 v+c   -2.64
 E_band         2.24083476 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.66 s      8.70
  p    1.8165   0.7175    0.0738  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9233   3.5963   -0.1331  -0.0935   0.02051  0.00140     0.71 cor    8.66
  f    0.3438   0.0635    0.0255   0.0011  -0.00011  0.00004   -0.02
 sum  16.1865   4.9839   -0.0270  -0.0973   0.02010  0.00136    -9.02 v+c   -0.36
 E_band         2.88514133 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.45 s     12.02
  p    1.7600   0.7619    0.0793  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6912   4.5953    0.6556  -0.1271  -0.00673  0.00113     0.96 cor   11.96
  f    0.3327   0.0606    0.0250   0.0011  -0.00010  0.00004   -0.02
 sum  13.8862   6.0596    0.7668  -0.1314  -0.00703  0.00109   -10.55 v+c    1.42
 E_band         3.50644649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0212  -0.0003  -0.00000  0.00000    -0.91 s      0.18
  p    1.4033   0.7388    0.0765  -0.0024  -0.00163  0.00001     0.02 ns    -0.00
  d    9.9867   2.5881    0.7716  -0.0017  -0.03524 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8626   3.9449    0.8786  -0.0050  -0.03670 -0.00015    -0.89 v+c   -0.71
 E_band         2.14774649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0219   0.0001  -0.00000 -0.00000     0.86 s     -2.01
  p    1.3550   0.7949    0.0789  -0.0018  -0.00160  0.00000     0.02 ns     0.01
  d   15.6679   3.5846    1.3661   0.0271  -0.04387 -0.00124    -0.45 cor   -2.00
  f    0.2752   0.0666    0.0087  -0.0007   0.00016 -0.00001    0.01
 sum  17.4892   5.0345    1.4756   0.0246  -0.04531 -0.00125     0.43 v+c   -1.57
 E_band         2.78762989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0227   0.0038  -0.00000 -0.00000    22.37 s    -39.81
  p    1.3540   0.8249    0.0773   0.0038  -0.00156 -0.00004    -0.09 ns     0.17
  d   22.4416   4.6091    2.9526   0.4142   0.13623 -0.00723    -4.56 cor  -39.64
  f    0.2641   0.0637    0.0087  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2581   6.1140    3.0613   0.4213   0.13483 -0.00728    17.70 v+c  -21.94
 E_band         3.43953083 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4103   9.0200             0.0454           -0.00155
 E_band         4.88225488 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955955498909027     
 <SCF>:   QEL    21.893840305710540     
 <SCF>:   QEL    22.983931468770706     
 <SCF>:   QEL    24.059612487353697     
 <SCF>:   QEL    21.944885603999332     
 <SCF>:   QEL    23.034525851049363     
 <SCF>:   QEL    24.113972456624385     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95596  -0.04404  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961  -0.00000    1  -0.01067   0.00747
       5   721  22  21.94489  -0.05511   0.00000    2   0.01067  -0.00747
       6   721  23  23.03453   0.03453  -0.00000    2   0.01067  -0.00747
       7   721  24  24.11397   0.11397   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299376

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751078
 *******************************************************************************

     rms-error for type  1:  V =  1.0382D-04     B =  1.4805D-04
     rms-error for type  2:  V =  7.7157D-05     B =  2.4001D-04
     rms-error for type  3:  V =  5.3935D-05     B =  7.9767D-04
     rms-error for type  4:  V =  1.6993D-04     B =  1.0482D-03
     rms-error for type  5:  V =  1.0992D-04     B =  2.3140D-04
     rms-error for type  6:  V =  1.0000D-04     B =  1.0795D-03
     rms-error for type  7:  V =  2.5321D-04     B =  2.2355D-03
     iter.  49     average:  V =  2.5321D-04     B =  2.2355D-03

     execution time for last iteration        14.704 sec


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


 *******************************************************************************
  49 ERR 0.253E-03 0.224E-02 EF  0.70180 -0.00000 D  25.410 M   0.0454  -0.0016
     ETOT      -3094.24299376    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386383     2     2    core     -
          Al     1  13   2  s  1/2      -6.750834     2     4    core     -
          Al     1  13   2  p  1/2      -3.993885
          Al     1  13   2  p  3/2      -3.961566     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613164     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123324     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679225
          Ti     2  22   2  p  3/2     -31.256222     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361547     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677974
          Ti     2  22   3  p  3/2      -1.629905     6    18    core     -

          V      3  23   1  s  1/2    -392.025260     2     2    core     -
          V      3  23   2  s  1/2     -42.980493     2     4    core     -
          V      3  23   2  p  1/2     -36.104868
          V      3  23   2  p  3/2     -35.584574     6    10    core     -
          V      3  23   3  s  1/2      -3.927848     2    12    core     -
          V      3  23   3  p  1/2      -2.071880
          V      3  23   3  p  3/2      -2.010472     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202215     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047854     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736047
          Cr     4  24   2  p  3/2     -40.102457     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487631     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457433
          Cr     4  24   3  p  3/2      -2.380737     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652125     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165237     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395179     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661041     6    18    core     -

          V      6  23   1  s  1/2    -392.059645     2     2    core     -
          V      6  23   2  s  1/2     -43.015667     2     4    core     -
          V      6  23   2  p  1/2     -36.139935
          V      6  23   2  p  3/2     -35.619646     6    10    core     -
          V      6  23   3  s  1/2      -3.957659     2    12    core     -
          V      6  23   3  p  1/2      -2.100170
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221942     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066039     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754357
          Cr     7  24   2  p  3/2     -40.120755     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504271     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473311
          Cr     7  24   3  p  3/2      -2.396520     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639786      -345271.006    -0.997
   1   1s1/2  1/2  -1   2    -109.38636802       345271.024     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084879       -23335.485    -1.000
   1   2s1/2  1/2  -1   3      -6.75081842        23335.455     1.000
                                                     -0.030     0.000

   1   2p3/2 -3/2  -2  18      -3.96158405        -3543.490    -1.000
   1   2p3/2 -1/2  -2   4      -3.96157218        -1182.254    -0.332
   1   2p1/2 -1/2   1   5      -3.99387879        -6003.447     0.332
   1   2p3/2  1/2  -2   3      -3.96156031         1180.076     0.334
   1   2p1/2  1/2   1   3      -3.99389067         6005.627    -0.334
   1   2p3/2  3/2  -2   3      -3.96154845         3543.489     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61317274     -1761355.862    -0.992
   2   1s1/2  1/2  -1   2    -355.61315542      1761355.976     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12370062      -154128.332    -0.999
   2   2s1/2  1/2  -1   3     -38.12294660       154132.375     0.999
                                                      4.043    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652301       -25846.258    -0.998
   2   2p3/2 -1/2  -2   3     -31.25632200        -8625.834    -0.332
   2   2p1/2 -1/2   1   5     -31.67912678       -45058.382     0.331
   2   2p3/2  1/2  -2   3     -31.25612118         8605.276     0.334
   2   2p1/2  1/2   1   3     -31.67932378        45078.247    -0.333
   2   2p3/2  3/2  -2   3     -31.25592054        25846.943     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36266055       -21216.442    -1.000
   2   3s1/2  1/2  -1   3      -3.36043320        21215.969     1.000
                                                     -0.473     0.000

   2   3p3/2 -3/2  -2  14      -1.63100873        -2965.183    -1.000
   2   3p3/2 -1/2  -2   4      -1.63025018        -1029.174    -0.291
   2   3p1/2 -1/2   1   5      -1.67762892        -5144.150     0.291
   2   3p3/2  1/2  -2   4      -1.62951519          952.668     0.373
   2   3p1/2  1/2   1   4      -1.67836483         5220.765    -0.373
   2   3p3/2  3/2  -2   3      -1.62880170         2965.054     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.656
                                      (S)             3.684
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001848

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02527153     -2023733.133    -0.991
   3   1s1/2  1/2  -1   2    -392.02524839      2023733.465     0.991
                                                      0.332    -0.000

   3   2s1/2 -1/2  -1   7     -42.98159083      -180152.104    -0.998
   3   2s1/2  1/2  -1   3     -42.97939471       180164.126     0.998
                                                     12.022    -0.000

   3   2p3/2 -3/2  -2   9     -35.58544108       -30275.135    -0.998
   3   2p3/2 -1/2  -2   3     -35.58486199       -10120.366    -0.330
   3   2p1/2 -1/2   1   5     -36.10458592       -52986.289     0.329
   3   2p3/2  1/2  -2   3     -35.58428415        10064.011     0.336
   3   2p1/2  1/2   1   3     -36.10515184        53040.583    -0.335
   3   2p3/2  3/2  -2   3     -35.58370757        30277.169     0.998
                                                     -0.027    -0.000

   3   3s1/2 -1/2  -1  10      -3.93070796       -25385.976    -1.000
   3   3s1/2  1/2  -1   3      -3.92498821        25382.311     1.000
                                                     -3.664     0.000

   3   3p3/2 -3/2  -2  14      -2.01327280        -3598.681    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128847        -1304.189    -0.249
   3   3p1/2 -1/2   1   5      -2.07106096        -6215.275     0.248
   3   3p3/2  1/2  -2   4      -2.00942821         1119.077     0.411
   3   3p1/2  1/2   1   4      -2.07292666         6401.224    -0.410
   3   3p3/2  3/2  -2   3      -2.00767132         3597.822     1.000
                                                     -0.022     0.000

  ---------------------------------------------------------
                                                      8.641
                                      (S)             8.690
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001763

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20223407     -2312158.543    -0.990
   4   1s1/2  1/2  -1   2    -430.20219565      2312159.168     0.990
                                                      0.625    -0.000

   4   2s1/2 -1/2  -1   7     -48.04964176      -209098.796    -0.998
   4   2s1/2  1/2  -1   3     -48.04606565       209118.597     0.998
                                                     19.801    -0.000

   4   2p3/2 -3/2  -2   9     -40.10386120       -35184.743    -0.998
   4   2p3/2 -1/2  -2   4     -40.10292223       -11772.683    -0.329
   4   2p1/2 -1/2   1   5     -40.73559190       -61840.707     0.328
   4   2p3/2  1/2  -2   3     -40.10198598        11685.495     0.337
   4   2p1/2  1/2   1   3     -40.73650764        61924.502    -0.335
   4   2p3/2  3/2  -2   3     -40.10105241        35188.086     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49183980       -29942.248    -1.000
   4   3s1/2  1/2  -1   3      -4.48342188        29933.818     1.000
                                                     -8.430     0.000

   4   3p3/2 -3/2  -2  14      -2.38483158        -4284.865    -1.000
   4   3p3/2 -1/2  -2   4      -2.38189991        -1577.272    -0.233
   4   3p1/2 -1/2   1   5      -2.45626338        -7411.247     0.233
   4   3p3/2  1/2  -2   4      -2.37918383         1318.650     0.423
   4   3p1/2  1/2   1   4      -2.45899160         7671.762    -0.423
   4   3p3/2  3/2  -2   3      -2.37664186         4282.969     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.941
                                      (S)            11.995
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001025

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213463     -1761353.387    -0.992
   5   1s1/2  1/2  -1   2    -355.65211590      1761353.467     0.992
                                                      0.080    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524288      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16523128       154128.503     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783240       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782673        -8615.552    -0.333
   5   2p1/2 -1/2   1   5     -31.72080815       -45066.581     0.332
   5   2p3/2  1/2  -2   3     -31.29782107         8614.969     0.333
   5   2p1/2  1/2   1   3     -31.72081388        45067.172    -0.332
   5   2p3/2  3/2  -2   2     -31.29781540        25845.778     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520347       -21263.425    -1.000
   5   3s1/2  1/2  -1   3      -3.39515412        21263.555     1.000
                                                      0.130    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107151        -2976.108    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105102         -993.106    -0.332
   5   3p1/2 -1/2   1   5      -1.70932509        -5202.737     0.332
   5   3p3/2  1/2  -2   3      -1.66103056          990.988     0.334
   5   3p1/2  1/2   1   3      -1.70934525         5204.799    -0.334
   5   3p3/2  3/2  -2   3      -1.66101011         2976.162     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.180
                                      (S)             0.182
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000252

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05964977     -2023733.737    -0.991
   6   1s1/2  1/2  -1   2    -392.05964029      2023733.715     0.991
                                                     -0.022     0.000

   6   2s1/2 -1/2  -1   7     -43.01539821      -180159.647    -0.998
   6   2s1/2  1/2  -1   3     -43.01593670       180156.639     0.998
                                                     -3.008     0.000

   6   2p3/2 -3/2  -2   9     -35.61943620       -30276.219    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957579       -10085.186    -0.333
   6   2p1/2 -1/2   1   5     -36.14000324       -53019.768     0.332
   6   2p3/2  1/2  -2   3     -35.61971546        10098.805     0.332
   6   2p1/2  1/2   1   3     -36.13986659        53006.668    -0.331
   6   2p3/2  3/2  -2   3     -35.61985520        30275.707     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95697048       -25418.631    -1.000
   6   3s1/2  1/2  -1   3      -3.95834775        25419.666     1.000
                                                      1.035    -0.000

   6   3p3/2 -3/2  -2  14      -2.03791651        -3606.696    -1.000
   6   3p3/2 -1/2  -2   4      -2.03835613        -1180.943    -0.352
   6   3p1/2 -1/2   1   5      -2.10040073        -6356.504     0.352
   6   3p3/2  1/2  -2   3      -2.03880208         1225.005     0.314
   6   3p1/2  1/2   1   3      -2.09995314         6312.181    -0.313
   6   3p3/2  3/2  -2   3      -2.03925466         3606.960     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.985
                                      (S)            -1.995
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000235

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22191047     -2312164.082    -0.990
   7   1s1/2  1/2  -1   2    -430.22197326      2312162.109     0.990
                                                     -1.974     0.000

   7   2s1/2 -1/2  -1   7     -48.06003766      -209143.965    -0.998
   7   2s1/2  1/2  -1   3     -48.07204202       209077.182     0.998
                                                    -66.783     0.000

   7   2p3/2 -3/2  -2   9     -40.11605335       -35192.565    -0.998
   7   2p3/2 -1/2  -2   4     -40.11915832       -11586.177    -0.346
   7   2p1/2 -1/2   1   5     -40.75592012       -62020.864     0.345
   7   2p3/2  1/2  -2   3     -40.12229314        11878.143     0.320
   7   2p1/2  1/2   1   3     -40.75285462        61740.349    -0.318
   7   2p3/2  3/2  -2   3     -40.12545869        35181.285     0.998
                                                      0.171     0.000

   7   3s1/2 -1/2  -1  11      -4.49020021       -29938.748    -1.000
   7   3s1/2  1/2  -1   3      -4.51834291        29967.745     1.000
                                                     28.997    -0.000

   7   3p3/2 -3/2  -2  14      -2.38284560        -4284.850    -1.000
   7   3p3/2 -1/2  -2   4      -2.39006220        -1190.897    -0.591
   7   3p1/2 -1/2   1   5      -2.47979225        -7810.359     0.590
   7   3p3/2  1/2  -2   4      -2.39869646         2085.975    -0.025
   7   3p1/2  1/2   1   4      -2.47111622         6908.726     0.025
   7   3p3/2  3/2  -2   3      -2.41019689         4291.410     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.586
                                      (S)           -39.760
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002388


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359690425
                  INT       -0.0359690425     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001448060
                  INT       -0.0001448060     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000220642
                  INT        0.0000220642     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038154129
                  INT       -0.0038154129     RAT   1.0000000000
 IT   2  spin     DNS       -0.0071063880
                  INT       -0.0071063880     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000016172
                  INT        0.0000016172     RAT   1.0000000000
 IT   3  charge   DNS        0.0117602450
                  INT        0.0117602450     RAT   1.0000000000
 IT   3  spin     DNS       -0.0091958620
                  INT       -0.0091958620     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001664120
                  INT        0.0001664120     RAT   1.0000000000
 IT   4  charge   DNS        0.0121060952
                  INT        0.0121060952     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068567036
                  INT       -0.0068567036     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040606
                  INT       -0.0000040606     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630411796
                  INT       -0.0630411796     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016357808
                  INT       -0.0016357808     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000568784
                  INT       -0.0000568784     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674355565
                  INT       -0.0674355565     RAT   1.0000000000
 IT   6  spin     DNS        0.0003152307
                  INT        0.0003152307     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003504111
                  INT       -0.0003504111     RAT   1.0000000000
 IT   7  charge   DNS       -0.0580390457
                  INT       -0.0580390457     RAT   1.0000000000
 IT   7  spin     DNS        0.0127726715
                  INT        0.0127726715     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015990100
                  INT       -0.0015990100     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200023179
 <SCF>:     TOTDOSEF    25.4103734616  TOTDOSEFX   25.4103734616

 <CHRDNS>:  TOTNOS       9.0200023179  DQ           0.0000023179
 <CHRDNS>:  TOTDOS      25.4103734616  TOTDOSX     25.4103734616


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000232 els.
 E_F CORRECTION     -0.00000009
 NEW FERMI ENERGY    0.70179562


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0065  -0.0009  -0.00000  0.00000    -2.83 s     -0.01
  p    1.2497   1.5300    0.0940  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3144   0.3135    0.1237   0.0022  -0.00187 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0277   0.0013  -0.00037  0.00003   -0.02
 sum   3.0096   2.9560    0.2519   0.0011  -0.00126 -0.00001    -2.88 v+c   -2.89
 E_band         1.28356443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0068  -0.0012  -0.00000  0.00000    -6.26 s      3.68
  p    1.9675   0.6503    0.0594  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.5008   2.6145   -1.5541  -0.0394   0.10665 -0.00016     0.08 cor    3.66
  f    0.3541   0.0667    0.0258   0.0012  -0.00011  0.00004   -0.02
 sum  18.9288   3.8938   -1.4621  -0.0417   0.10603 -0.00021    -6.29 v+c   -2.64
 E_band         2.24083471 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.64 s      8.69
  p    1.8164   0.7175    0.0737  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9228   3.5963   -0.1327  -0.0934   0.02049  0.00140     0.71 cor    8.64
  f    0.3438   0.0635    0.0255   0.0011  -0.00011  0.00004   -0.02
 sum  16.1860   4.9839   -0.0268  -0.0971   0.02009  0.00136    -9.00 v+c   -0.36
 E_band         2.88513932 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.43 s     12.00
  p    1.7599   0.7619    0.0792  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6910   4.5953    0.6546  -0.1269  -0.00670  0.00112     0.95 cor   11.94
  f    0.3327   0.0606    0.0249   0.0011  -0.00010  0.00004   -0.02
 sum  13.8859   6.0596    0.7656  -0.1311  -0.00700  0.00109   -10.53 v+c    1.41
 E_band         3.50644412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0211  -0.0003  -0.00000  0.00000    -0.90 s      0.18
  p    1.4033   0.7388    0.0764  -0.0024  -0.00163  0.00001     0.02 ns    -0.00
  d    9.9867   2.5881    0.7704  -0.0017  -0.03519 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8625   3.9449    0.8773  -0.0050  -0.03665 -0.00015    -0.89 v+c   -0.71
 E_band         2.14774564 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0218   0.0001  -0.00000 -0.00000     0.85 s     -2.00
  p    1.3550   0.7949    0.0788  -0.0018  -0.00160  0.00000     0.02 ns     0.01
  d   15.6680   3.5846    1.3637   0.0269  -0.04380 -0.00124    -0.45 cor   -1.98
  f    0.2752   0.0666    0.0087  -0.0007   0.00016 -0.00001    0.01
 sum  17.4893   5.0345    1.4730   0.0245  -0.04524 -0.00125     0.43 v+c   -1.56
 E_band         2.78762861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0227   0.0038  -0.00000 -0.00000    22.34 s    -39.76
  p    1.3540   0.8249    0.0772   0.0038  -0.00156 -0.00004    -0.09 ns     0.17
  d   22.4428   4.6091    2.9487   0.4136   0.13605 -0.00722    -4.56 cor  -39.59
  f    0.2641   0.0637    0.0087  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2592   6.1140    3.0572   0.4207   0.13464 -0.00727    17.67 v+c  -21.91
 E_band         3.43953393 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4104   9.0200             0.0453           -0.00155
 E_band         4.88225296 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955954589975732     
 <SCF>:   QEL    21.893841928442527     
 <SCF>:   QEL    22.983930983171575     
 <SCF>:   QEL    24.059609734718741     
 <SCF>:   QEL    21.944886535819524     
 <SCF>:   QEL    23.034526776634308     
 <SCF>:   QEL    24.113974953314127     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961   0.00000    1  -0.01067   0.00747
       5   721  22  21.94489  -0.05511   0.00000    2   0.01067  -0.00747
       6   721  23  23.03453   0.03453   0.00000    2   0.01067  -0.00747
       7   721  24  24.11397   0.11397  -0.00000    2   0.01067  -0.00747

     total energy       -3094.24299365

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751078
 *******************************************************************************

     rms-error for type  1:  V =  1.0940D-04     B =  1.4793D-04
     rms-error for type  2:  V =  3.7386D-05     B =  2.3898D-04
     rms-error for type  3:  V =  4.6332D-05     B =  7.9722D-04
     rms-error for type  4:  V =  1.9532D-04     B =  1.0484D-03
     rms-error for type  5:  V =  1.1530D-04     B =  2.3251D-04
     rms-error for type  6:  V =  1.0160D-04     B =  1.0849D-03
     rms-error for type  7:  V =  2.5262D-04     B =  2.2324D-03
     iter.  50     average:  V =  2.5262D-04     B =  2.2324D-03

     execution time for last iteration        14.718 sec


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


 *******************************************************************************
  50 ERR 0.253E-03 0.223E-02 EF  0.70180 -0.00000 D  25.410 M   0.0453  -0.0015
     ETOT      -3094.24299365    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386383     2     2    core     -
          Al     1  13   2  s  1/2      -6.750834     2     4    core     -
          Al     1  13   2  p  1/2      -3.993885
          Al     1  13   2  p  3/2      -3.961566     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613162     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123322     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679223
          Ti     2  22   2  p  3/2     -31.256220     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361546     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677974
          Ti     2  22   3  p  3/2      -1.629904     6    18    core     -

          V      3  23   1  s  1/2    -392.025261     2     2    core     -
          V      3  23   2  s  1/2     -42.980494     2     4    core     -
          V      3  23   2  p  1/2     -36.104868
          V      3  23   2  p  3/2     -35.584575     6    10    core     -
          V      3  23   3  s  1/2      -3.927849     2    12    core     -
          V      3  23   3  p  1/2      -2.071881
          V      3  23   3  p  3/2      -2.010472     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202216     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047855     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736048
          Cr     4  24   2  p  3/2     -40.102458     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487631     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457433
          Cr     4  24   3  p  3/2      -2.380737     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652125     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165237     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395179     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661041     6    18    core     -

          V      6  23   1  s  1/2    -392.059646     2     2    core     -
          V      6  23   2  s  1/2     -43.015668     2     4    core     -
          V      6  23   2  p  1/2     -36.139936
          V      6  23   2  p  3/2     -35.619647     6    10    core     -
          V      6  23   3  s  1/2      -3.957660     2    12    core     -
          V      6  23   3  p  1/2      -2.100171
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221945     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066044     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754361
          Cr     7  24   2  p  3/2     -40.120760     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504274     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473314
          Cr     7  24   3  p  3/2      -2.396523     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639757      -345271.006    -0.997
   1   1s1/2  1/2  -1   2    -109.38636784       345271.023     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084863       -23335.485    -1.000
   1   2s1/2  1/2  -1   3      -6.75081838        23335.455     1.000
                                                     -0.030     0.000

   1   2p3/2 -3/2  -2  18      -3.96158391        -3543.490    -1.000
   1   2p3/2 -1/2  -2   4      -3.96157208        -1182.249    -0.332
   1   2p1/2 -1/2   1   5      -3.99387874        -6003.452     0.332
   1   2p3/2  1/2  -2   3      -3.96156026         1180.080     0.334
   1   2p1/2  1/2   1   3      -3.99389058         6005.622    -0.334
   1   2p3/2  3/2  -2   3      -3.96154845         3543.489     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61317039     -1761355.861    -0.992
   2   1s1/2  1/2  -1   2    -355.61315311      1761355.975     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369842      -154128.334    -0.999
   2   2s1/2  1/2  -1   3     -38.12294550       154132.371     0.999
                                                      4.037    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652084       -25846.258    -0.998
   2   2p3/2 -1/2  -2   3     -31.25632012        -8625.818    -0.332
   2   2p1/2 -1/2   1   5     -31.67912519       -45058.397     0.331
   2   2p3/2  1/2  -2   3     -31.25611960         8605.291     0.334
   2   2p1/2  1/2   1   3     -31.67932190        45078.232    -0.333
   2   2p3/2  3/2  -2   3     -31.25591925        25846.942     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36265816       -21216.440    -1.000
   2   3s1/2  1/2  -1   3      -3.36043398        21215.968     1.000
                                                     -0.472     0.000

   2   3p3/2 -3/2  -2  14      -1.63100642        -2965.183    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024897        -1029.113    -0.292
   2   3p1/2 -1/2   1   5      -1.67762861        -5144.211     0.291
   2   3p3/2  1/2  -2   4      -1.62951501          952.715     0.373
   2   3p1/2  1/2   1   4      -1.67836348         5220.717    -0.373
   2   3p3/2  3/2  -2   3      -1.62880250         2965.053     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.651
                                      (S)             3.679
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001846

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02527233     -2023733.133    -0.991
   3   1s1/2  1/2  -1   2    -392.02524924      2023733.465     0.991
                                                      0.331    -0.000

   3   2s1/2 -1/2  -1   7     -42.98158929      -180152.117    -0.998
   3   2s1/2  1/2  -1   3     -42.97939794       180164.113     0.998
                                                     11.996    -0.000

   3   2p3/2 -3/2  -2   9     -35.58544004       -30275.137    -0.998
   3   2p3/2 -1/2  -2   3     -35.58486221       -10120.304    -0.330
   3   2p1/2 -1/2   1   5     -36.10458738       -52986.348     0.329
   3   2p3/2  1/2  -2   3     -35.58428563        10064.071     0.336
   3   2p1/2  1/2   1   3     -36.10515207        53040.525    -0.335
   3   2p3/2  3/2  -2   3     -35.58371030        30277.166     0.998
                                                     -0.027    -0.000

   3   3s1/2 -1/2  -1  10      -3.93070225       -25385.973    -1.000
   3   3s1/2  1/2  -1   3      -3.92499488        25382.317     1.000
                                                     -3.656     0.000

   3   3p3/2 -3/2  -2  14      -2.01326717        -3598.680    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128739        -1303.935    -0.249
   3   3p1/2 -1/2   1   5      -2.07106291        -6215.531     0.249
   3   3p3/2  1/2  -2   4      -2.00943113         1119.227     0.410
   3   3p1/2  1/2   1   4      -2.07292460         6401.075    -0.410
   3   3p3/2  3/2  -2   3      -2.00767781         3597.823     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.623
                                      (S)             8.671
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001760

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20223510     -2312158.543    -0.990
   4   1s1/2  1/2  -1   2    -430.20219679      2312159.166     0.990
                                                      0.623    -0.000

   4   2s1/2 -1/2  -1   7     -48.04963815      -209098.823    -0.998
   4   2s1/2  1/2  -1   3     -48.04607197       209118.569     0.998
                                                     19.746    -0.000

   4   2p3/2 -3/2  -2   9     -40.10385863       -35184.748    -0.998
   4   2p3/2 -1/2  -2   4     -40.10292227       -11772.560    -0.329
   4   2p1/2 -1/2   1   5     -40.73559448       -61840.825     0.328
   4   2p3/2  1/2  -2   3     -40.10198862        11685.615     0.337
   4   2p1/2  1/2   1   3     -40.73650768        61924.387    -0.335
   4   2p3/2  3/2  -2   3     -40.10105764        35188.081     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49182870       -29942.240    -1.000
   4   3s1/2  1/2  -1   3      -4.48343417        29933.833     1.000
                                                     -8.407     0.000

   4   3p3/2 -3/2  -2  14      -2.38482072        -4284.863    -1.000
   4   3p3/2 -1/2  -2   4      -2.38189777        -1576.800    -0.234
   4   3p1/2 -1/2   1   5      -2.45626659        -7411.724     0.233
   4   3p3/2  1/2  -2   4      -2.37918916         1318.902     0.423
   4   3p1/2  1/2   1   4      -2.45898730         7671.509    -0.423
   4   3p3/2  3/2  -2   3      -2.37665375         4282.972     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.908
                                      (S)            11.962
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001022

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213436     -1761353.386    -0.992
   5   1s1/2  1/2  -1   2    -355.65211568      1761353.466     0.992
                                                      0.080    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524305      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16523154       154128.502     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783253       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782689        -8615.550    -0.333
   5   2p1/2 -1/2   1   5     -31.72080833       -45066.583     0.332
   5   2p3/2  1/2  -2   3     -31.29782126         8614.970     0.333
   5   2p1/2  1/2   1   3     -31.72081403        45067.170    -0.332
   5   2p3/2  3/2  -2   2     -31.29781563        25845.777     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520367       -21263.426    -1.000
   5   3s1/2  1/2  -1   3      -3.39515463        21263.555     1.000
                                                      0.129    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107168        -2976.108    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105131         -993.100    -0.332
   5   3p1/2 -1/2   1   5      -1.70932549        -5202.743     0.332
   5   3p3/2  1/2  -2   3      -1.66103096          990.994     0.334
   5   3p1/2  1/2   1   3      -1.70934554         5204.793    -0.334
   5   3p3/2  3/2  -2   3      -1.66101062         2976.162     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.179
                                      (S)             0.181
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000251

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05965030     -2023733.736    -0.991
   6   1s1/2  1/2  -1   2    -392.05964087      2023733.714     0.991
                                                     -0.021     0.000

   6   2s1/2 -1/2  -1   7     -43.01540268      -180159.627    -0.998
   6   2s1/2  1/2  -1   3     -43.01593395       180156.659     0.998
                                                     -2.968     0.000

   6   2p3/2 -3/2  -2   9     -35.61943986       -30276.216    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957757       -10085.278    -0.333
   6   2p1/2 -1/2   1   5     -36.14000314       -53019.679     0.332
   6   2p3/2  1/2  -2   3     -35.61971535        10098.713     0.332
   6   2p1/2  1/2   1   3     -36.13986834        53006.756    -0.331
   6   2p3/2  3/2  -2   3     -35.61985320        30275.711     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95698047       -25418.639    -1.000
   6   3s1/2  1/2  -1   3      -3.95833908        25419.660     1.000
                                                      1.021    -0.000

   6   3p3/2 -3/2  -2  14      -2.03792623        -3606.698    -1.000
   6   3p3/2 -1/2  -2   4      -2.03835996        -1181.224    -0.352
   6   3p1/2 -1/2   1   5      -2.10039814        -6356.222     0.352
   6   3p3/2  1/2  -2   3      -2.03879985         1224.686     0.314
   6   3p1/2  1/2   1   3      -2.09995663         6312.502    -0.314
   6   3p3/2  3/2  -2   3      -2.03924619         3606.959     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.958
                                      (S)            -1.968
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000231

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22191354     -2312164.078    -0.990
   7   1s1/2  1/2  -1   2    -430.22197623      2312162.108     0.990
                                                     -1.970     0.000

   7   2s1/2 -1/2  -1   7     -48.06005337      -209143.899    -0.998
   7   2s1/2  1/2  -1   3     -48.07203492       209077.243     0.998
                                                    -66.656     0.000

   7   2p3/2 -3/2  -2   9     -40.11606645       -35192.553    -0.998
   7   2p3/2 -1/2  -2   4     -40.11916558       -11586.442    -0.346
   7   2p1/2 -1/2   1   5     -40.75592125       -62020.609     0.344
   7   2p3/2  1/2  -2   3     -40.12229445        11877.854     0.320
   7   2p1/2  1/2   1   3     -40.75286157        61740.626    -0.318
   7   2p3/2  3/2  -2   3     -40.12545394        35181.295     0.998
                                                      0.170     0.000

   7   3s1/2 -1/2  -1  11      -4.49022995       -29938.784    -1.000
   7   3s1/2  1/2  -1   3      -4.51831920        29967.726     1.000
                                                     28.942    -0.000

   7   3p3/2 -3/2  -2  14      -2.38287436        -4284.859    -1.000
   7   3p3/2 -1/2  -2   4      -2.39008033        -1191.059    -0.590
   7   3p1/2 -1/2   1   5      -2.47977968        -7810.195     0.590
   7   3p3/2  1/2  -2   4      -2.39869991         2084.336    -0.024
   7   3p1/2  1/2   1   4      -2.47111842         6910.374     0.024
   7   3p3/2  3/2  -2   3      -2.41017370         4291.405     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.511
                                      (S)           -39.684
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002385


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359700842
                  INT       -0.0359700842     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001442443
                  INT       -0.0001442443     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000220250
                  INT        0.0000220250     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038151715
                  INT       -0.0038151715     RAT   1.0000000000
 IT   2  spin     DNS       -0.0070927261
                  INT       -0.0070927261     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000016758
                  INT        0.0000016758     RAT   1.0000000000
 IT   3  charge   DNS        0.0117578059
                  INT        0.0117578059     RAT   1.0000000000
 IT   3  spin     DNS       -0.0091752167
                  INT       -0.0091752167     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001660164
                  INT        0.0001660164     RAT   1.0000000000
 IT   4  charge   DNS        0.0121045020
                  INT        0.0121045020     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068411236
                  INT       -0.0068411236     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000040215
                  INT       -0.0000040215     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630437163
                  INT       -0.0630437163     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016316227
                  INT       -0.0016316227     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000568414
                  INT       -0.0000568414     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674403925
                  INT       -0.0674403925     RAT   1.0000000000
 IT   6  spin     DNS        0.0003138639
                  INT        0.0003138639     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003495316
                  INT       -0.0003495316     RAT   1.0000000000
 IT   7  charge   DNS       -0.0580542545
                  INT       -0.0580542545     RAT   1.0000000000
 IT   7  spin     DNS        0.0127486205
                  INT        0.0127486205     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015963882
                  INT       -0.0015963882     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199945056
 <SCF>:     TOTDOSEF    25.4104126041  TOTDOSEFX   25.4104126041

 <CHRDNS>:  TOTNOS       9.0199945056  DQ          -0.0000054944
 <CHRDNS>:  TOTDOS      25.4104126041  TOTDOSX     25.4104126041


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000549 els.
 E_F CORRECTION      0.00000022
 NEW FERMI ENERGY    0.70179583


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0065  -0.0009  -0.00000  0.00000    -2.83 s     -0.01
  p    1.2497   1.5300    0.0939  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3145   0.3135    0.1234   0.0022  -0.00187 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0276   0.0013  -0.00037  0.00003   -0.02
 sum   3.0096   2.9560    0.2514   0.0011  -0.00125 -0.00001    -2.87 v+c   -2.88
 E_band         1.28356310 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0068  -0.0012  -0.00000  0.00000    -6.25 s      3.68
  p    1.9674   0.6503    0.0593  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.4994   2.6145   -1.5501  -0.0394   0.10641 -0.00016     0.08 cor    3.65
  f    0.3541   0.0667    0.0258   0.0011  -0.00011  0.00004   -0.02
 sum  18.9273   3.8938   -1.4582  -0.0416   0.10580 -0.00021    -6.28 v+c   -2.63
 E_band         2.24083537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.62 s      8.67
  p    1.8164   0.7175    0.0735  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9222   3.5963   -0.1320  -0.0932   0.02046  0.00139     0.71 cor    8.62
  f    0.3438   0.0635    0.0254   0.0011  -0.00011  0.00004   -0.02
 sum  16.1853   4.9839   -0.0262  -0.0969   0.02005  0.00136    -8.98 v+c   -0.36
 E_band         2.88513829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.40 s     11.96
  p    1.7599   0.7619    0.0790  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6907   4.5953    0.6532  -0.1265  -0.00665  0.00112     0.95 cor   11.91
  f    0.3327   0.0606    0.0249   0.0011  -0.00010  0.00004   -0.02
 sum  13.8855   6.0596    0.7640  -0.1308  -0.00695  0.00109   -10.50 v+c    1.41
 E_band         3.50644404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0211  -0.0003  -0.00000  0.00000    -0.90 s      0.18
  p    1.4032   0.7388    0.0763  -0.0024  -0.00163  0.00001     0.02 ns    -0.00
  d    9.9866   2.5881    0.7687  -0.0017  -0.03511 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8624   3.9449    0.8754  -0.0050  -0.03657 -0.00015    -0.89 v+c   -0.71
 E_band         2.14774499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0218   0.0000  -0.00000 -0.00000     0.83 s     -1.97
  p    1.3549   0.7949    0.0786  -0.0018  -0.00160  0.00000     0.02 ns     0.01
  d   15.6680   3.5846    1.3601   0.0267  -0.04369 -0.00123    -0.45 cor   -1.96
  f    0.2752   0.0666    0.0087  -0.0007   0.00016 -0.00001    0.01
 sum  17.4893   5.0345    1.4692   0.0243  -0.04513 -0.00124     0.41 v+c   -1.54
 E_band         2.78762670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0227   0.0038  -0.00000 -0.00000    22.30 s    -39.68
  p    1.3539   0.8249    0.0770   0.0038  -0.00156 -0.00004    -0.09 ns     0.17
  d   22.4443   4.6091    2.9430   0.4128   0.13579 -0.00721    -4.55 cor  -39.51
  f    0.2641   0.0637    0.0086  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2607   6.1140    3.0514   0.4199   0.13439 -0.00726    17.64 v+c  -21.87
 E_band         3.43953863 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4104   9.0200             0.0452           -0.00154
 E_band         4.88225229 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955953756247160     
 <SCF>:   QEL    21.893842491406680     
 <SCF>:   QEL    22.983930910312516     
 <SCF>:   QEL    24.059609460176372     
 <SCF>:   QEL    21.944886977491759     
 <SCF>:   QEL    23.034526267641741     
 <SCF>:   QEL    24.113976875751067     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405   0.00000    1  -0.01067   0.00747
       2   721  22  21.89384  -0.10616   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961  -0.00000    1  -0.01067   0.00747
       5   721  22  21.94489  -0.05511   0.00000    2   0.01067  -0.00747
       6   721  23  23.03453   0.03453   0.00000    2   0.01067  -0.00747
       7   721  24  24.11398   0.11398   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299350

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751078
 *******************************************************************************

     rms-error for type  1:  V =  1.1151D-04     B =  1.4822D-04
     rms-error for type  2:  V =  3.3665D-05     B =  2.3424D-04
     rms-error for type  3:  V =  4.6266D-05     B =  7.9395D-04
     rms-error for type  4:  V =  2.0050D-04     B =  1.0483D-03
     rms-error for type  5:  V =  1.2115D-04     B =  2.3239D-04
     rms-error for type  6:  V =  9.5721D-05     B =  1.0975D-03
     rms-error for type  7:  V =  2.5372D-04     B =  2.2273D-03
     iter.  51     average:  V =  2.5372D-04     B =  2.2273D-03

     execution time for last iteration        14.787 sec


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


 *******************************************************************************
  51 ERR 0.254E-03 0.223E-02 EF  0.70180  0.00000 D  25.410 M   0.0452  -0.0015
     ETOT      -3094.24299350    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386382     2     2    core     -
          Al     1  13   2  s  1/2      -6.750832     2     4    core     -
          Al     1  13   2  p  1/2      -3.993884
          Al     1  13   2  p  3/2      -3.961565     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613156     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123320     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679221
          Ti     2  22   2  p  3/2     -31.256218     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677972
          Ti     2  22   3  p  3/2      -1.629903     6    18    core     -

          V      3  23   1  s  1/2    -392.025252     2     2    core     -
          V      3  23   2  s  1/2     -42.980491     2     4    core     -
          V      3  23   2  p  1/2     -36.104865
          V      3  23   2  p  3/2     -35.584572     6    10    core     -
          V      3  23   3  s  1/2      -3.927849     2    12    core     -
          V      3  23   3  p  1/2      -2.071881
          V      3  23   3  p  3/2      -2.010473     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202202     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047851     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736043
          Cr     4  24   2  p  3/2     -40.102453     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487632     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457433
          Cr     4  24   3  p  3/2      -2.380737     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652123     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165238     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395179     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709336
          Ti     5  22   3  p  3/2      -1.661041     6    18    core     -

          V      6  23   1  s  1/2    -392.059642     2     2    core     -
          V      6  23   2  s  1/2     -43.015668     2     4    core     -
          V      6  23   2  p  1/2     -36.139935
          V      6  23   2  p  3/2     -35.619646     6    10    core     -
          V      6  23   3  s  1/2      -3.957660     2    12    core     -
          V      6  23   3  p  1/2      -2.100172
          V      6  23   3  p  3/2      -2.038587     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221944     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066052     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754368
          Cr     7  24   2  p  3/2     -40.120767     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504281     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473320
          Cr     7  24   3  p  3/2      -2.396529     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639717      -345271.004    -0.997
   1   1s1/2  1/2  -1   2    -109.38636774       345271.021     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084710       -23335.486    -1.000
   1   2s1/2  1/2  -1   3      -6.75081717        23335.457     1.000
                                                     -0.030     0.000

   1   2p3/2 -3/2  -2  18      -3.96158260        -3543.491    -1.000
   1   2p3/2 -1/2  -2   4      -3.96157089        -1182.238    -0.332
   1   2p1/2 -1/2   1   5      -3.99387769        -6003.464     0.332
   1   2p3/2  1/2  -2   3      -3.96155920         1180.092     0.334
   1   2p1/2  1/2   1   3      -3.99388939         6005.611    -0.334
   1   2p3/2  3/2  -2   3      -3.96154752         3543.489     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61316433     -1761355.854    -0.992
   2   1s1/2  1/2  -1   2    -355.61314714      1761355.967     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369568      -154128.333    -0.999
   2   2s1/2  1/2  -1   3     -38.12294516       154132.357     0.999
                                                      4.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651789       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.25631782        -8625.785    -0.332
   2   2p1/2 -1/2   1   5     -31.67912349       -45058.425     0.331
   2   2p3/2  1/2  -2   3     -31.25611794         8605.323     0.334
   2   2p1/2  1/2   1   3     -31.67931958        45078.197    -0.333
   2   2p3/2  3/2  -2   3     -31.25591823        25846.940     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36265373       -21216.443    -1.000
   2   3s1/2  1/2  -1   3      -3.36043641        21215.974     1.000
                                                     -0.469     0.000

   2   3p3/2 -3/2  -2  14      -1.63100190        -2965.183    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024684        -1028.981    -0.292
   2   3p1/2 -1/2   1   5      -1.67762846        -5144.346     0.292
   2   3p3/2  1/2  -2   4      -1.62951512          952.817     0.373
   2   3p1/2  1/2   1   4      -1.67836109         5220.617    -0.373
   2   3p3/2  3/2  -2   3      -1.62880472         2965.055     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.641
                                      (S)             3.669
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001841

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02526368     -2023733.125    -0.991
   3   1s1/2  1/2  -1   2    -392.02524073      2023733.455     0.991
                                                      0.330    -0.000

   3   2s1/2 -1/2  -1   7     -42.98158139      -180152.135    -0.998
   3   2s1/2  1/2  -1   3     -42.97940082       180164.072     0.998
                                                     11.937    -0.000

   3   2p3/2 -3/2  -2   9     -35.58543262       -30275.140    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485764       -10120.163    -0.330
   3   2p1/2 -1/2   1   5     -36.10458553       -52986.478     0.329
   3   2p3/2  1/2  -2   3     -35.58428390        10064.207     0.336
   3   2p1/2  1/2   1   3     -36.10514744        53040.388    -0.335
   3   2p3/2  3/2  -2   3     -35.58371139        30277.159     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93068858       -25385.965    -1.000
   3   3s1/2  1/2  -1   3      -3.92500922        25382.327     1.000
                                                     -3.638     0.000

   3   3p3/2 -3/2  -2  14      -2.01325374        -3598.678    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128426        -1303.360    -0.249
   3   3p1/2 -1/2   1   5      -2.07106662        -6216.108     0.249
   3   3p3/2  1/2  -2   4      -2.00943703         1119.564     0.410
   3   3p1/2  1/2   1   4      -2.07291924         6400.736    -0.410
   3   3p3/2  3/2  -2   3      -2.00769179         3597.825     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.581
                                      (S)             8.629
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001751

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20222124     -2312158.530    -0.990
   4   1s1/2  1/2  -1   2    -430.20218319      2312159.150     0.990
                                                      0.619    -0.000

   4   2s1/2 -1/2  -1   7     -48.04962309      -209098.866    -0.998
   4   2s1/2  1/2  -1   3     -48.04607968       209118.486     0.998
                                                     19.620    -0.000

   4   2p3/2 -3/2  -2   9     -40.10384487       -35184.754    -0.998
   4   2p3/2 -1/2  -2   4     -40.10291451       -11772.277    -0.329
   4   2p1/2 -1/2   1   5     -40.73559245       -61841.087     0.328
   4   2p3/2  1/2  -2   3     -40.10198681        11685.887     0.336
   4   2p1/2  1/2   1   3     -40.73649982        61924.116    -0.335
   4   2p3/2  3/2  -2   3     -40.10106176        35188.066     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49180207       -29942.216    -1.000
   4   3s1/2  1/2  -1   3      -4.48346116        29933.862     1.000
                                                     -8.354     0.000

   4   3p3/2 -3/2  -2  14      -2.38479471        -4284.858    -1.000
   4   3p3/2 -1/2  -2   4      -2.38189175        -1575.717    -0.234
   4   3p1/2 -1/2   1   5      -2.45627282        -7412.813     0.234
   4   3p3/2  1/2  -2   4      -2.37920028         1319.482     0.422
   4   3p1/2  1/2   1   4      -2.45897632         7670.924    -0.422
   4   3p3/2  3/2  -2   3      -2.37667993         4282.978     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.831
                                      (S)            11.885
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001016

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213244     -1761353.382    -0.992
   5   1s1/2  1/2  -1   2    -355.65211390      1761353.461     0.992
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524345      -154128.527    -0.999
   5   2s1/2  1/2  -1   2     -38.16523211       154128.499     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783271       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782714        -8615.547    -0.333
   5   2p1/2 -1/2   1   5     -31.72080863       -45066.584     0.332
   5   2p3/2  1/2  -2   3     -31.29782157         8614.974     0.333
   5   2p1/2  1/2   1   3     -31.72081427        45067.166    -0.332
   5   2p3/2  3/2  -2   2     -31.29781600        25845.776     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520353       -21263.429    -1.000
   5   3s1/2  1/2  -1   3      -3.39515505        21263.558     1.000
                                                      0.129    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107146        -2976.109    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105130         -993.089    -0.332
   5   3p1/2 -1/2   1   5      -1.70932569        -5202.755     0.332
   5   3p3/2  1/2  -2   3      -1.66103116          991.005     0.334
   5   3p1/2  1/2   1   3      -1.70934554         5204.783    -0.334
   5   3p3/2  3/2  -2   3      -1.66101103         2976.163     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.178
                                      (S)             0.179
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000250

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05964682     -2023733.728    -0.991
   6   1s1/2  1/2  -1   2    -392.05963753      2023733.709     0.991
                                                     -0.019     0.000

   6   2s1/2 -1/2  -1   7     -43.01541147      -180159.571    -0.998
   6   2s1/2  1/2  -1   3     -43.01592517       180156.702     0.998
                                                     -2.869     0.000

   6   2p3/2 -3/2  -2   9     -35.61944639       -30276.206    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957953       -10085.500    -0.333
   6   2p1/2 -1/2   1   5     -36.14000053       -53019.462     0.332
   6   2p3/2  1/2  -2   3     -35.61971273        10098.489     0.332
   6   2p1/2  1/2   1   3     -36.13987022        53006.969    -0.331
   6   2p3/2  3/2  -2   3     -35.61984600        30275.718     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95700387       -25418.659    -1.000
   6   3s1/2  1/2  -1   3      -3.95831712        25419.646     1.000
                                                      0.987    -0.000

   6   3p3/2 -3/2  -2  14      -2.03794903        -3606.702    -1.000
   6   3p3/2 -1/2  -2   4      -2.03836841        -1181.907    -0.351
   6   3p1/2 -1/2   1   5      -2.10039101        -6355.535     0.351
   6   3p3/2  1/2  -2   3      -2.03879357         1223.913     0.315
   6   3p1/2  1/2   1   3      -2.09996429         6313.280    -0.314
   6   3p3/2  3/2  -2   3      -2.03922474         3606.955     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.891
                                      (S)            -1.901
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000221

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22191282     -2312164.060    -0.990
   7   1s1/2  1/2  -1   2    -430.22197530      2312162.098     0.990
                                                     -1.962     0.000

   7   2s1/2 -1/2  -1   7     -48.06008781      -209143.737    -0.998
   7   2s1/2  1/2  -1   3     -48.07201681       209077.375     0.998
                                                    -66.363     0.000

   7   2p3/2 -3/2  -2   9     -40.11609423       -35192.525    -0.998
   7   2p3/2 -1/2  -2   4     -40.11917990       -11587.052    -0.345
   7   2p1/2 -1/2   1   5     -40.75592141       -62020.016     0.344
   7   2p3/2  1/2  -2   3     -40.12229506        11877.186     0.320
   7   2p1/2  1/2   1   3     -40.75287514        61741.261    -0.319
   7   2p3/2  3/2  -2   3     -40.12544056        35181.316     0.998
                                                      0.170     0.000

   7   3s1/2 -1/2  -1  11      -4.49029796       -29938.871    -1.000
   7   3s1/2  1/2  -1   3      -4.51826397        29967.685     1.000
                                                     28.814    -0.000

   7   3p3/2 -3/2  -2  14      -2.38294003        -4284.878    -1.000
   7   3p3/2 -1/2  -2   4      -2.39012149        -1191.436    -0.589
   7   3p1/2 -1/2   1   5      -2.47975013        -7809.813     0.589
   7   3p3/2  1/2  -2   4      -2.39870717         2080.564    -0.023
   7   3p1/2  1/2   1   4      -2.47112295         6914.171     0.023
   7   3p3/2  3/2  -2   3      -2.41011964         4291.395     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.338
                                      (S)           -39.511
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002376


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359725467
                  INT       -0.0359725467     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001428529
                  INT       -0.0001428529     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000219330
                  INT        0.0000219330     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038145073
                  INT       -0.0038145073     RAT   1.0000000000
 IT   2  spin     DNS       -0.0070613886
                  INT       -0.0070613886     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000018505
                  INT        0.0000018505     RAT   1.0000000000
 IT   3  charge   DNS        0.0117520483
                  INT        0.0117520483     RAT   1.0000000000
 IT   3  spin     DNS       -0.0091271935
                  INT       -0.0091271935     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001651029
                  INT        0.0001651029     RAT   1.0000000000
 IT   4  charge   DNS        0.0121006629
                  INT        0.0121006629     RAT   1.0000000000
 IT   4  spin     DNS       -0.0068046200
                  INT       -0.0068046200     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000039319
                  INT       -0.0000039319     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630496779
                  INT       -0.0630496779     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016216804
                  INT       -0.0016216804     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000567578
                  INT       -0.0000567578     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674517078
                  INT       -0.0674517078     RAT   1.0000000000
 IT   6  spin     DNS        0.0003110000
                  INT        0.0003110000     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003474588
                  INT       -0.0003474588     RAT   1.0000000000
 IT   7  charge   DNS       -0.0580894493
                  INT       -0.0580894493     RAT   1.0000000000
 IT   7  spin     DNS        0.0126937202
                  INT        0.0126937202     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015902936
                  INT       -0.0015902936     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199765239
 <SCF>:     TOTDOSEF    25.4104586809  TOTDOSEFX   25.4104586809

 <CHRDNS>:  TOTNOS       9.0199765239  DQ          -0.0000234761
 <CHRDNS>:  TOTDOS      25.4104586809  TOTDOSX     25.4104586809


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002348 els.
 E_F CORRECTION      0.00000092
 NEW FERMI ENERGY    0.70179676


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0064  -0.0009  -0.00000  0.00000    -2.81 s     -0.01
  p    1.2496   1.5300    0.0934  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3145   0.3135    0.1228   0.0021  -0.00186 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0275   0.0013  -0.00037  0.00003   -0.02
 sum   3.0096   2.9560    0.2501   0.0011  -0.00125 -0.00001    -2.85 v+c   -2.87
 E_band         1.28356128 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0068  -0.0011  -0.00000  0.00000    -6.22 s      3.67
  p    1.9672   0.6503    0.0591  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.4960   2.6145   -1.5407  -0.0392   0.10587 -0.00016     0.08 cor    3.64
  f    0.3541   0.0667    0.0257   0.0011  -0.00011  0.00004   -0.02
 sum  18.9238   3.8938   -1.4492  -0.0415   0.10526 -0.00021    -6.25 v+c   -2.61
 E_band         2.24084047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.57 s      8.63
  p    1.8162   0.7175    0.0732  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9207   3.5963   -0.1302  -0.0927   0.02038  0.00139     0.70 cor    8.58
  f    0.3439   0.0635    0.0253   0.0011  -0.00011  0.00004   -0.02
 sum  16.1836   4.9839   -0.0249  -0.0964   0.01997  0.00135    -8.94 v+c   -0.36
 E_band         2.88513774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1023   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.33 s     11.89
  p    1.7597   0.7619    0.0787  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6899   4.5953    0.6501  -0.1258  -0.00655  0.00111     0.95 cor   11.83
  f    0.3327   0.0606    0.0248   0.0011  -0.00010  0.00004   -0.02
 sum  13.8846   6.0596    0.7604  -0.1300  -0.00685  0.00108   -10.44 v+c    1.39
 E_band         3.50644532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0210  -0.0003  -0.00000  0.00000    -0.89 s      0.18
  p    1.4031   0.7388    0.0759  -0.0023  -0.00162  0.00001     0.02 ns    -0.00
  d    9.9865   2.5881    0.7649  -0.0016  -0.03493 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8621   3.9449    0.8711  -0.0050  -0.03639 -0.00015    -0.88 v+c   -0.70
 E_band         2.14774334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0217   0.0000  -0.00000 -0.00000     0.80 s     -1.90
  p    1.3548   0.7949    0.0783  -0.0018  -0.00159  0.00000     0.02 ns     0.01
  d   15.6681   3.5846    1.3518   0.0262  -0.04344 -0.00122    -0.44 cor   -1.89
  f    0.2752   0.0666    0.0087  -0.0007   0.00016 -0.00001    0.01
 sum  17.4893   5.0345    1.4604   0.0238  -0.04488 -0.00123     0.38 v+c   -1.51
 E_band         2.78762389 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0225   0.0038  -0.00000 -0.00000    22.20 s    -39.51
  p    1.3538   0.8249    0.0767   0.0038  -0.00155 -0.00004    -0.09 ns     0.17
  d   22.4478   4.6091    2.9300   0.4110   0.13522 -0.00718    -4.53 cor  -39.34
  f    0.2640   0.0637    0.0086  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2641   6.1140    3.0378   0.4181   0.13383 -0.00722    17.56 v+c  -21.77
 E_band         3.43955249 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4105   9.0200             0.0450           -0.00154
 E_band         4.88225330 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955952794054260     
 <SCF>:   QEL    21.893846552630286     
 <SCF>:   QEL    22.983930936407230     
 <SCF>:   QEL    24.059608589263508     
 <SCF>:   QEL    21.944885473614523     
 <SCF>:   QEL    23.034525643927896     
 <SCF>:   QEL    24.113983538555818     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405   0.00000    1  -0.01067   0.00747
       2   721  22  21.89385  -0.10615   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961   0.00000    1  -0.01067   0.00747
       5   721  22  21.94489  -0.05511  -0.00000    2   0.01067  -0.00747
       6   721  23  23.03453   0.03453  -0.00000    2   0.01067  -0.00747
       7   721  24  24.11398   0.11398  -0.00000    2   0.01067  -0.00747

     total energy       -3094.24299314

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751079
 *******************************************************************************

     rms-error for type  1:  V =  1.2331D-04     B =  1.4928D-04
     rms-error for type  2:  V =  2.0548D-05     B =  2.2150D-04
     rms-error for type  3:  V =  5.2396D-05     B =  7.8474D-04
     rms-error for type  4:  V =  2.1651D-04     B =  1.0480D-03
     rms-error for type  5:  V =  1.0295D-04     B =  2.3083D-04
     rms-error for type  6:  V =  9.4947D-05     B =  1.1293D-03
     rms-error for type  7:  V =  2.2552D-04     B =  2.2148D-03
     iter.  52     average:  V =  2.2552D-04     B =  2.2148D-03

     execution time for last iteration        14.722 sec


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


 *******************************************************************************
  52 ERR 0.226E-03 0.221E-02 EF  0.70180  0.00000 D  25.410 M   0.0450  -0.0015
     ETOT      -3094.24299314    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386383     2     2    core     -
          Al     1  13   2  s  1/2      -6.750830     2     4    core     -
          Al     1  13   2  p  1/2      -3.993882
          Al     1  13   2  p  3/2      -3.961563     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613153     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123323     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679223
          Ti     2  22   2  p  3/2     -31.256220     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361545     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677972
          Ti     2  22   3  p  3/2      -1.629903     6    18    core     -

          V      3  23   1  s  1/2    -392.025232     2     2    core     -
          V      3  23   2  s  1/2     -42.980483     2     4    core     -
          V      3  23   2  p  1/2     -36.104856
          V      3  23   2  p  3/2     -35.584563     6    10    core     -
          V      3  23   3  s  1/2      -3.927848     2    12    core     -
          V      3  23   3  p  1/2      -2.071880
          V      3  23   3  p  3/2      -2.010472     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202172     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047839     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736029
          Cr     4  24   2  p  3/2     -40.102439     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487630     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457432
          Cr     4  24   3  p  3/2      -2.380736     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652121     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165238     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395178     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709335
          Ti     5  22   3  p  3/2      -1.661040     6    18    core     -

          V      6  23   1  s  1/2    -392.059633     2     2    core     -
          V      6  23   2  s  1/2     -43.015665     2     4    core     -
          V      6  23   2  p  1/2     -36.139931
          V      6  23   2  p  3/2     -35.619642     6    10    core     -
          V      6  23   3  s  1/2      -3.957659     2    12    core     -
          V      6  23   3  p  1/2      -2.100171
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221932     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066052     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754367
          Cr     7  24   2  p  3/2     -40.120766     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504282     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473322
          Cr     7  24   3  p  3/2      -2.396530     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639763      -345271.002    -0.997
   1   1s1/2  1/2  -1   2    -109.38636836       345271.020     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084483       -23335.489    -1.000
   1   2s1/2  1/2  -1   3      -6.75081508        23335.460     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96158069        -3543.491    -1.000
   1   2p3/2 -1/2  -2   4      -3.96156905        -1182.231    -0.332
   1   2p1/2 -1/2   1   5      -3.99387592        -6003.471     0.332
   1   2p3/2  1/2  -2   3      -3.96155743         1180.099     0.334
   1   2p1/2  1/2   1   3      -3.99388756         6005.606    -0.334
   1   2p3/2  3/2  -2   3      -3.96154582         3543.490     1.000
                                                      0.000    -0.000

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


          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    -355.61316111     -1761355.843    -0.992
   2   1s1/2  1/2  -1   2    -355.61314395      1761355.957     0.992
                                                      0.114    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369797      -154128.327    -0.999
   2   2s1/2  1/2  -1   3     -38.12294832       154132.347     0.999
                                                      4.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651972       -25846.256    -0.998
   2   2p3/2 -1/2  -2   3     -31.25631989        -8625.772    -0.332
   2   2p1/2 -1/2   1   5     -31.67912574       -45058.433     0.331
   2   2p3/2  1/2  -2   3     -31.25612023         8605.334     0.334
   2   2p1/2  1/2   1   3     -31.67932160        45078.182    -0.333
   2   2p3/2  3/2  -2   3     -31.25592076        25846.937     0.998
                                                     -0.008    -0.000

   2   3s1/2 -1/2  -1  11      -3.36265293       -21216.456    -1.000
   2   3s1/2  1/2  -1   3      -3.36043804        21215.988     1.000
                                                     -0.468     0.000

   2   3p3/2 -3/2  -2  14      -1.63100067        -2965.186    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024645        -1028.935    -0.292
   2   3p1/2 -1/2   1   5      -1.67762881        -5144.397     0.292
   2   3p3/2  1/2  -2   4      -1.62951553          952.854     0.373
   2   3p1/2  1/2   1   4      -1.67836065         5220.586    -0.373
   2   3p3/2  3/2  -2   3      -1.62880587         2965.058     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.637
                                      (S)             3.666
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001840

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02524389     -2023733.107    -0.991
   3   1s1/2  1/2  -1   2    -392.02522100      2023733.437     0.991
                                                      0.329    -0.000

   3   2s1/2 -1/2  -1   7     -42.98157119      -180152.123    -0.998
   3   2s1/2  1/2  -1   3     -42.97939488       180164.037     0.998
                                                     11.914    -0.000

   3   2p3/2 -3/2  -2   9     -35.58542157       -30275.136    -0.998
   3   2p3/2 -1/2  -2   3     -35.58484772       -10120.106    -0.330
   3   2p1/2 -1/2   1   5     -36.10457662       -52986.522     0.329
   3   2p3/2  1/2  -2   3     -35.58427510        10064.260     0.336
   3   2p1/2  1/2   1   3     -36.10513743        53040.327    -0.335
   3   2p3/2  3/2  -2   3     -35.58370372        30277.152     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93068187       -25385.956    -1.000
   3   3s1/2  1/2  -1   3      -3.92501358        25382.325     1.000
                                                     -3.631     0.000

   3   3p3/2 -3/2  -2  14      -2.01324719        -3598.676    -1.000
   3   3p3/2 -1/2  -2   4      -2.01128178        -1303.133    -0.249
   3   3p1/2 -1/2   1   5      -2.07106682        -6216.334     0.249
   3   3p3/2  1/2  -2   4      -2.00943812         1119.697     0.410
   3   3p1/2  1/2   1   4      -2.07291587         6400.599    -0.410
   3   3p3/2  3/2  -2   3      -2.00769608         3597.825     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.564
                                      (S)             8.612
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001748

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20219068     -2312158.504    -0.990
   4   1s1/2  1/2  -1   2    -430.20215277      2312159.121     0.990
                                                      0.618    -0.000

   4   2s1/2 -1/2  -1   7     -48.04960644      -209098.853    -0.998
   4   2s1/2  1/2  -1   3     -48.04607228       209118.422     0.998
                                                     19.569    -0.000

   4   2p3/2 -3/2  -2   9     -40.10382708       -35184.750    -0.998
   4   2p3/2 -1/2  -2   4     -40.10289916       -11772.160    -0.329
   4   2p1/2 -1/2   1   5     -40.73557930       -61841.182     0.328
   4   2p3/2  1/2  -2   3     -40.10197389        11685.996     0.336
   4   2p1/2  1/2   1   3     -40.73648429        61923.994    -0.335
   4   2p3/2  3/2  -2   3     -40.10105126        35188.053     0.998
                                                     -0.050    -0.000

   4   3s1/2 -1/2  -1  11      -4.49178949       -29942.197    -1.000
   4   3s1/2  1/2  -1   3      -4.48347041        29933.863     1.000
                                                     -8.333     0.000

   4   3p3/2 -3/2  -2  14      -2.38478252        -4284.854    -1.000
   4   3p3/2 -1/2  -2   4      -2.38188770        -1575.276    -0.235
   4   3p1/2 -1/2   1   5      -2.45627373        -7413.253     0.234
   4   3p3/2  1/2  -2   4      -2.37920321         1319.718     0.422
   4   3p1/2  1/2   1   4      -2.45897022         7670.681    -0.422
   4   3p3/2  3/2  -2   3      -2.37668900         4282.979     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.800
                                      (S)            11.854
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001013

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65212991     -1761353.376    -0.992
   5   1s1/2  1/2  -1   2    -355.65211145      1761353.455     0.992
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524365      -154128.524    -0.999
   5   2s1/2  1/2  -1   2     -38.16523232       154128.496     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783269       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782713        -8615.546    -0.333
   5   2p1/2 -1/2   1   5     -31.72080862       -45066.584     0.332
   5   2p3/2  1/2  -2   3     -31.29782157         8614.974     0.333
   5   2p1/2  1/2   1   3     -31.72081424        45067.164    -0.332
   5   2p3/2  3/2  -2   2     -31.29781602        25845.776     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520259       -21263.434    -1.000
   5   3s1/2  1/2  -1   3      -3.39515410        21263.562     1.000
                                                      0.128    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107044        -2976.110    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105029         -993.089    -0.332
   5   3p1/2 -1/2   1   5      -1.70932469        -5202.756     0.332
   5   3p3/2  1/2  -2   3      -1.66103015          991.006     0.334
   5   3p1/2  1/2   1   3      -1.70934453         5204.784    -0.334
   5   3p3/2  3/2  -2   3      -1.66101003         2976.163     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.178
                                      (S)             0.179
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000249

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05963785     -2023733.718    -0.991
   6   1s1/2  1/2  -1   2    -392.05962864      2023733.700     0.991
                                                     -0.018     0.000

   6   2s1/2 -1/2  -1   7     -43.01541203      -180159.539    -0.998
   6   2s1/2  1/2  -1   3     -43.01591769       180156.714     0.998
                                                     -2.824     0.000

   6   2p3/2 -3/2  -2   9     -35.61944552       -30276.200    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957656       -10085.601    -0.333
   6   2p1/2 -1/2   1   5     -36.13999545       -53019.360     0.332
   6   2p3/2  1/2  -2   3     -35.61970767        10098.386     0.332
   6   2p1/2  1/2   1   3     -36.13986718        53007.063    -0.331
   6   2p3/2  3/2  -2   3     -35.61983884        30275.719     0.998
                                                      0.007     0.000

   6   3s1/2 -1/2  -1  10      -3.95701306       -25418.665    -1.000
   6   3s1/2  1/2  -1   3      -3.95830556        25419.637     1.000
                                                      0.972    -0.000

   6   3p3/2 -3/2  -2  14      -2.03795802        -3606.703    -1.000
   6   3p3/2 -1/2  -2   4      -2.03837085        -1182.221    -0.351
   6   3p1/2 -1/2   1   5      -2.10038631        -6355.219     0.351
   6   3p3/2  1/2  -2   3      -2.03878926         1223.559     0.315
   6   3p1/2  1/2   1   3      -2.09996635         6313.634    -0.315
   6   3p3/2  3/2  -2   3      -2.03921349         3606.953     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.861
                                      (S)            -1.871
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000216

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22190081     -2312164.038    -0.990
   7   1s1/2  1/2  -1   2    -430.22196323      2312162.080     0.990
                                                     -1.958     0.000

   7   2s1/2 -1/2  -1   7     -48.06009941      -209143.653    -0.998
   7   2s1/2  1/2  -1   3     -48.07200627       209077.414     0.998
                                                    -66.239     0.000

   7   2p3/2 -3/2  -2   9     -40.11610207       -35192.509    -0.998
   7   2p3/2 -1/2  -2   4     -40.11918208       -11587.308    -0.345
   7   2p1/2 -1/2   1   5     -40.75591755       -62019.760     0.344
   7   2p3/2  1/2  -2   3     -40.12229147        11876.903     0.320
   7   2p1/2  1/2   1   3     -40.75287692        61741.522    -0.319
   7   2p3/2  3/2  -2   3     -40.12543109        35181.321     0.998
                                                      0.169     0.000

   7   3s1/2 -1/2  -1  11      -4.49032551       -29938.911    -1.000
   7   3s1/2  1/2  -1   3      -4.51823962        29967.670     1.000
                                                     28.759    -0.000

   7   3p3/2 -3/2  -2  14      -2.38296653        -4284.886    -1.000
   7   3p3/2 -1/2  -2   4      -2.39013765        -1191.597    -0.589
   7   3p1/2 -1/2   1   5      -2.47973656        -7809.651     0.589
   7   3p3/2  1/2  -2   4      -2.39870904         2078.978    -0.022
   7   3p1/2  1/2   1   4      -2.47112374         6915.768     0.022
   7   3p3/2  3/2  -2   3      -2.41009573         4291.392     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.266
                                      (S)           -39.438
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002372


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359737369
                  INT       -0.0359737369     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001421593
                  INT       -0.0001421593     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000218935
                  INT        0.0000218935     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038140950
                  INT       -0.0038140950     RAT   1.0000000000
 IT   2  spin     DNS       -0.0070485032
                  INT       -0.0070485032     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000019661
                  INT        0.0000019661     RAT   1.0000000000
 IT   3  charge   DNS        0.0117494138
                  INT        0.0117494138     RAT   1.0000000000
 IT   3  spin     DNS       -0.0091066780
                  INT       -0.0091066780     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001647173
                  INT        0.0001647173     RAT   1.0000000000
 IT   4  charge   DNS        0.0120985835
                  INT        0.0120985835     RAT   1.0000000000
 IT   4  spin     DNS       -0.0067886985
                  INT       -0.0067886985     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000038998
                  INT       -0.0000038998     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630525297
                  INT       -0.0630525297     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016171150
                  INT       -0.0016171150     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000567258
                  INT       -0.0000567258     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674569630
                  INT       -0.0674569630     RAT   1.0000000000
 IT   6  spin     DNS        0.0003102327
                  INT        0.0003102327     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003465612
                  INT       -0.0003465612     RAT   1.0000000000
 IT   7  charge   DNS       -0.0581048694
                  INT       -0.0581048694     RAT   1.0000000000
 IT   7  spin     DNS        0.0126713621
                  INT        0.0126713621     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015877081
                  INT       -0.0015877081     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199716972
 <SCF>:     TOTDOSEF    25.4103700539  TOTDOSEFX   25.4103700539

 <CHRDNS>:  TOTNOS       9.0199716972  DQ          -0.0000283028
 <CHRDNS>:  TOTDOS      25.4103700539  TOTDOSX     25.4103700539


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002830 els.
 E_F CORRECTION      0.00000111
 NEW FERMI ENERGY    0.70179787


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0064  -0.0009  -0.00000  0.00000    -2.80 s     -0.01
  p    1.2496   1.5300    0.0932  -0.0014   0.00099 -0.00004    -0.01 ns     0.00
  d    1.3145   0.3135    0.1225   0.0021  -0.00186 -0.00000    -0.02 cor   -0.01
  f    0.3622   0.0597    0.0274   0.0013  -0.00037  0.00003   -0.02
 sum   3.0097   2.9560    0.2496   0.0011  -0.00125 -0.00001    -2.84 v+c   -2.86
 E_band         1.28356254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0067  -0.0011  -0.00000  0.00000    -6.21 s      3.67
  p    1.9671   0.6503    0.0590  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.4946   2.6145   -1.5366  -0.0391   0.10563 -0.00016     0.08 cor    3.64
  f    0.3541   0.0667    0.0256   0.0011  -0.00011  0.00004   -0.02
 sum  18.9223   3.8938   -1.4452  -0.0414   0.10502 -0.00020    -6.24 v+c   -2.61
 E_band         2.24084464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.55 s      8.61
  p    1.8161   0.7175    0.0731  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9199   3.5963   -0.1293  -0.0925   0.02034  0.00138     0.70 cor    8.56
  f    0.3439   0.0635    0.0252   0.0011  -0.00011  0.00004   -0.02
 sum  16.1828   4.9839   -0.0242  -0.0962   0.01993  0.00135    -8.92 v+c   -0.35
 E_band         2.88514086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0069  -0.0020  -0.00000  0.00000   -11.30 s     11.85
  p    1.7597   0.7619    0.0786  -0.0034  -0.00020 -0.00007    -0.04 ns    -0.05
  d   11.6895   4.5953    0.6489  -0.1254  -0.00651  0.00111     0.94 cor   11.80
  f    0.3327   0.0606    0.0247   0.0011  -0.00010  0.00004   -0.02
 sum  13.8842   6.0596    0.7590  -0.1297  -0.00681  0.00108   -10.41 v+c    1.39
 E_band         3.50645135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1857   0.5483    0.0209  -0.0003  -0.00000  0.00000    -0.89 s      0.18
  p    1.4031   0.7388    0.0758  -0.0023  -0.00161  0.00001     0.02 ns    -0.00
  d    9.9864   2.5881    0.7633  -0.0016  -0.03486 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0093  -0.0007   0.00017 -0.00001    0.01
 sum  11.8620   3.9449    0.8693  -0.0050  -0.03631 -0.00015    -0.88 v+c   -0.70
 E_band         2.14774323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0217   0.0000  -0.00000 -0.00000     0.78 s     -1.87
  p    1.3548   0.7949    0.0781  -0.0018  -0.00159  0.00000     0.02 ns     0.01
  d   15.6681   3.5846    1.3482   0.0260  -0.04333 -0.00121    -0.44 cor   -1.86
  f    0.2752   0.0666    0.0086  -0.0007   0.00016 -0.00001    0.01
 sum  17.4892   5.0345    1.4566   0.0235  -0.04476 -0.00122     0.37 v+c   -1.49
 E_band         2.78762369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0225   0.0038  -0.00000 -0.00000    22.16 s    -39.44
  p    1.3538   0.8249    0.0765   0.0037  -0.00155 -0.00004    -0.09 ns     0.17
  d   22.4493   4.6091    2.9244   0.4103   0.13499 -0.00717    -4.52 cor  -39.27
  f    0.2640   0.0637    0.0086  -0.0005   0.00016 -0.00001   -0.02
 sum  24.2656   6.1140    3.0320   0.4173   0.13360 -0.00721    17.53 v+c  -21.73
 E_band         3.43956018 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4104   9.0200             0.0449           -0.00153
 E_band         4.88225798 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955953897962852     
 <SCF>:   QEL    21.893845941603701     
 <SCF>:   QEL    22.983931541411373     
 <SCF>:   QEL    24.059613412091576     
 <SCF>:   QEL    21.944882153929889     
 <SCF>:   QEL    23.034523496421144     
 <SCF>:   QEL    24.113984379326947     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89385  -0.10615   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961  -0.00000    1  -0.01067   0.00747
       5   721  22  21.94488  -0.05512   0.00000    2   0.01067  -0.00747
       6   721  23  23.03452   0.03452  -0.00000    2   0.01067  -0.00747
       7   721  24  24.11398   0.11398  -0.00000    2   0.01067  -0.00747

     total energy       -3094.24299300

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751079
 *******************************************************************************

     rms-error for type  1:  V =  1.2356D-04     B =  1.5020D-04
     rms-error for type  2:  V =  9.3106D-05     B =  2.1423D-04
     rms-error for type  3:  V =  7.5008D-05     B =  7.7901D-04
     rms-error for type  4:  V =  1.7918D-04     B =  1.0477D-03
     rms-error for type  5:  V =  7.7582D-05     B =  2.2841D-04
     rms-error for type  6:  V =  9.7043D-05     B =  1.1448D-03
     rms-error for type  7:  V =  2.0967D-04     B =  2.2090D-03
     iter.  53     average:  V =  2.0967D-04     B =  2.2090D-03

     execution time for last iteration        14.752 sec


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


 *******************************************************************************
  53 ERR 0.210E-03 0.221E-02 EF  0.70180  0.00000 D  25.410 M   0.0449  -0.0015
     ETOT      -3094.24299300    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386384     2     2    core     -
          Al     1  13   2  s  1/2      -6.750830     2     4    core     -
          Al     1  13   2  p  1/2      -3.993882
          Al     1  13   2  p  3/2      -3.961564     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613152     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123323     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679224
          Ti     2  22   2  p  3/2     -31.256220     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361544     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677971
          Ti     2  22   3  p  3/2      -1.629902     6    18    core     -

          V      3  23   1  s  1/2    -392.025228     2     2    core     -
          V      3  23   2  s  1/2     -42.980482     2     4    core     -
          V      3  23   2  p  1/2     -36.104854
          V      3  23   2  p  3/2     -35.584561     6    10    core     -
          V      3  23   3  s  1/2      -3.927848     2    12    core     -
          V      3  23   3  p  1/2      -2.071880
          V      3  23   3  p  3/2      -2.010472     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202164     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047836     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736026
          Cr     4  24   2  p  3/2     -40.102436     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487630     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457432
          Cr     4  24   3  p  3/2      -2.380736     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652120     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165238     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720811
          Ti     5  22   2  p  3/2     -31.297824     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395178     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709334
          Ti     5  22   3  p  3/2      -1.661040     6    18    core     -

          V      6  23   1  s  1/2    -392.059631     2     2    core     -
          V      6  23   2  s  1/2     -43.015664     2     4    core     -
          V      6  23   2  p  1/2     -36.139930
          V      6  23   2  p  3/2     -35.619641     6    10    core     -
          V      6  23   3  s  1/2      -3.957659     2    12    core     -
          V      6  23   3  p  1/2      -2.100171
          V      6  23   3  p  3/2      -2.038586     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221938     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066063     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754377
          Cr     7  24   2  p  3/2     -40.120776     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504290     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473328
          Cr     7  24   3  p  3/2      -2.396537     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38639854      -345271.002    -0.997
   1   1s1/2  1/2  -1   2    -109.38636953       345271.019     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75084502       -23335.490    -1.000
   1   2s1/2  1/2  -1   3      -6.75081554        23335.461     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96158095        -3543.492    -1.000
   1   2p3/2 -1/2  -2   4      -3.96156943        -1182.222    -0.332
   1   2p1/2 -1/2   1   5      -3.99387641        -6003.482     0.332
   1   2p3/2  1/2  -2   3      -3.96155791         1180.109     0.334
   1   2p1/2  1/2   1   3      -3.99388794         6005.596    -0.334
   1   2p3/2  3/2  -2   3      -3.96154641         3543.490     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61316042     -1761355.842    -0.992
   2   1s1/2  1/2  -1   2    -355.61314337      1761355.955     0.992
                                                      0.113    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369634      -154128.336    -0.999
   2   2s1/2  1/2  -1   3     -38.12295017       154132.338     0.999
                                                      4.002    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651839       -25846.257    -0.998
   2   2p3/2 -1/2  -2   3     -31.25631949        -8625.724    -0.332
   2   2p1/2 -1/2   1   5     -31.67912626       -45058.479     0.331
   2   2p3/2  1/2  -2   3     -31.25612077         8605.382     0.334
   2   2p1/2  1/2   1   3     -31.67932121        45078.136    -0.333
   2   2p3/2  3/2  -2   3     -31.25592223        25846.936     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36264637       -21216.461    -1.000
   2   3s1/2  1/2  -1   3      -3.36044163        21215.996     1.000
                                                     -0.465     0.000

   2   3p3/2 -3/2  -2  14      -1.63099401        -2965.187    -1.000
   2   3p3/2 -1/2  -2   4      -1.63024334        -1028.738    -0.292
   2   3p1/2 -1/2   1   5      -1.67762865        -5144.596     0.292
   2   3p3/2  1/2  -2   4      -1.62951574          953.005     0.373
   2   3p1/2  1/2   1   4      -1.67835715         5220.436    -0.373
   2   3p3/2  3/2  -2   3      -1.62880923         2965.059     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.622
                                      (S)             3.650
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001832

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02523948     -2023733.104    -0.991
   3   1s1/2  1/2  -1   2    -392.02521672      2023733.431     0.991
                                                      0.327    -0.000

   3   2s1/2 -1/2  -1   7     -42.98156291      -180152.155    -0.998
   3   2s1/2  1/2  -1   3     -42.97940029       180163.994     0.998
                                                     11.839    -0.000

   3   2p3/2 -3/2  -2   9     -35.58541441       -30275.141    -0.998
   3   2p3/2 -1/2  -2   3     -35.58484418       -10119.928    -0.330
   3   2p1/2 -1/2   1   5     -36.10457658       -52986.691     0.329
   3   2p3/2  1/2  -2   3     -35.58427516        10064.433     0.336
   3   2p1/2  1/2   1   3     -36.10513386        53040.157    -0.335
   3   2p3/2  3/2  -2   3     -35.58370736        30277.144     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93066410       -25385.945    -1.000
   3   3s1/2  1/2  -1   3      -3.92503142        25382.337     1.000
                                                     -3.608     0.000

   3   3p3/2 -3/2  -2  14      -2.01322976        -3598.674    -1.000
   3   3p3/2 -1/2  -2   4      -2.01127743        -1302.404    -0.250
   3   3p1/2 -1/2   1   5      -2.07107119        -6217.066     0.250
   3   3p3/2  1/2  -2   4      -2.00944527         1120.128     0.409
   3   3p1/2  1/2   1   4      -2.07290871         6400.167    -0.409
   3   3p3/2  3/2  -2   3      -2.00771351         3597.828     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.511
                                      (S)             8.558
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001737

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20218293     -2312158.499    -0.990
   4   1s1/2  1/2  -1   2    -430.20214529      2312159.112     0.990
                                                      0.613    -0.000

   4   2s1/2 -1/2  -1   7     -48.04958989      -209098.918    -0.998
   4   2s1/2  1/2  -1   3     -48.04608319       209118.336     0.998
                                                     19.417    -0.000

   4   2p3/2 -3/2  -2   9     -40.10381291       -35184.760    -0.998
   4   2p3/2 -1/2  -2   4     -40.10289223       -11771.820    -0.329
   4   2p1/2 -1/2   1   5     -40.73557934       -61841.504     0.328
   4   2p3/2  1/2  -2   3     -40.10197415        11686.325     0.336
   4   2p1/2  1/2   1   3     -40.73647731        61923.672    -0.335
   4   2p3/2  3/2  -2   3     -40.10105866        35188.038     0.998
                                                     -0.049    -0.000

   4   3s1/2 -1/2  -1  11      -4.49175710       -29942.163    -1.000
   4   3s1/2  1/2  -1   3      -4.48350265        29933.894     1.000
                                                     -8.269     0.000

   4   3p3/2 -3/2  -2  14      -2.38475101        -4284.846    -1.000
   4   3p3/2 -1/2  -2   4      -2.38188024        -1573.974    -0.235
   4   3p1/2 -1/2   1   5      -2.45628107        -7414.561     0.235
   4   3p3/2  1/2  -2   4      -2.37921640         1320.419     0.421
   4   3p1/2  1/2   1   4      -2.45895682         7669.972    -0.421
   4   3p3/2  3/2  -2   3      -2.37672035         4282.986     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.708
                                      (S)            11.762
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00001006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65212876     -1761353.375    -0.992
   5   1s1/2  1/2  -1   2    -355.65211043      1761353.454     0.992
                                                      0.079    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524316      -154128.523    -0.999
   5   2s1/2  1/2  -1   2     -38.16523204       154128.495     0.999
                                                     -0.028     0.000

   5   2p3/2 -3/2  -2  10     -31.29783213       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782665        -8615.542    -0.333
   5   2p1/2 -1/2   1   5     -31.72080820       -45066.587     0.332
   5   2p3/2  1/2  -2   3     -31.29782116         8614.977     0.333
   5   2p1/2  1/2   1   3     -31.72081375        45067.159    -0.332
   5   2p3/2  3/2  -2   2     -31.29781568        25845.775     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520191       -21263.434    -1.000
   5   3s1/2  1/2  -1   3      -3.39515413        21263.562     1.000
                                                      0.127    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106974        -2976.110    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104985         -993.075    -0.332
   5   3p1/2 -1/2   1   5      -1.70932452        -5202.770     0.332
   5   3p3/2  1/2  -2   3      -1.66102998          991.019     0.334
   5   3p1/2  1/2   1   3      -1.70934410         5204.770    -0.334
   5   3p3/2  3/2  -2   3      -1.66101012         2976.163     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.176
                                      (S)             0.177
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000247

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05963511     -2023733.715    -0.991
   6   1s1/2  1/2  -1   2    -392.05962603      2023733.698     0.991
                                                     -0.017     0.000

   6   2s1/2 -1/2  -1   7     -43.01541922      -180159.489    -0.998
   6   2s1/2  1/2  -1   3     -43.01590832       180156.757     0.998
                                                     -2.732     0.000

   6   2p3/2 -3/2  -2   9     -35.61945073       -30276.191    -0.998
   6   2p3/2 -1/2  -2   3     -35.61957746       -10085.811    -0.333
   6   2p1/2 -1/2   1   5     -36.13999205       -53019.157     0.332
   6   2p3/2  1/2  -2   3     -35.61970425        10098.174     0.332
   6   2p1/2  1/2   1   3     -36.13986801        53007.265    -0.331
   6   2p3/2  3/2  -2   3     -35.61983110        30275.726     0.998
                                                      0.006     0.000

   6   3s1/2 -1/2  -1  10      -3.95703458       -25418.679    -1.000
   6   3s1/2  1/2  -1   3      -3.95828435        25419.619     1.000
                                                      0.940    -0.000

   6   3p3/2 -3/2  -2  14      -2.03797908        -3606.707    -1.000
   6   3p3/2 -1/2  -2   4      -2.03837838        -1182.867    -0.351
   6   3p1/2 -1/2   1   5      -2.10037918        -6354.568     0.350
   6   3p3/2  1/2  -2   3      -2.03878290         1222.833     0.316
   6   3p1/2  1/2   1   3      -2.09997316         6314.363    -0.315
   6   3p3/2  3/2  -2   3      -2.03919287         3606.948     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.799
                                      (S)            -1.808
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000207

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22190738     -2312164.026    -0.990
   7   1s1/2  1/2  -1   2    -430.22196950      2312162.078     0.990
                                                     -1.948     0.000

   7   2s1/2 -1/2  -1   7     -48.06014240      -209143.467    -0.998
   7   2s1/2  1/2  -1   3     -48.07198466       209077.588     0.998
                                                    -65.880     0.000

   7   2p3/2 -3/2  -2   9     -40.11613762       -35192.477    -0.998
   7   2p3/2 -1/2  -2   4     -40.11920109       -11588.059    -0.345
   7   2p1/2 -1/2   1   5     -40.75591920       -62019.037     0.344
   7   2p3/2  1/2  -2   3     -40.12229361        11876.083     0.320
   7   2p1/2  1/2   1   3     -40.75289506        61742.307    -0.319
   7   2p3/2  3/2  -2   3     -40.12541604        35181.350     0.998
                                                      0.168     0.000

   7   3s1/2 -1/2  -1  11      -4.49040872       -29939.011    -1.000
   7   3s1/2  1/2  -1   3      -4.51817134        29967.614     1.000
                                                     28.603    -0.000

   7   3p3/2 -3/2  -2  14      -2.38304701        -4284.909    -1.000
   7   3p3/2 -1/2  -2   4      -2.39018789        -1192.068    -0.588
   7   3p1/2 -1/2   1   5      -2.47970005        -7809.172     0.588
   7   3p3/2  1/2  -2   4      -2.39871751         2074.351    -0.020
   7   3p1/2  1/2   1   4      -2.47112922         6920.422     0.020
   7   3p3/2  3/2  -2   3      -2.41002900         4291.379     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -39.053
                                      (S)           -39.224
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002362


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359769493
                  INT       -0.0359769493     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001407531
                  INT       -0.0001407531     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000217889
                  INT        0.0000217889     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038131488
                  INT       -0.0038131488     RAT   1.0000000000
 IT   2  spin     DNS       -0.0070102138
                  INT       -0.0070102138     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000020697
                  INT        0.0000020697     RAT   1.0000000000
 IT   3  charge   DNS        0.0117419760
                  INT        0.0117419760     RAT   1.0000000000
 IT   3  spin     DNS       -0.0090500234
                  INT       -0.0090500234     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001636180
                  INT        0.0001636180     RAT   1.0000000000
 IT   4  charge   DNS        0.0120927437
                  INT        0.0120927437     RAT   1.0000000000
 IT   4  spin     DNS       -0.0067463889
                  INT       -0.0067463889     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000037978
                  INT       -0.0000037978     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630604267
                  INT       -0.0630604267     RAT   1.0000000000
 IT   5  spin     DNS       -0.0016061535
                  INT       -0.0016061535     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000566195
                  INT       -0.0000566195     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674711441
                  INT       -0.0674711441     RAT   1.0000000000
 IT   6  spin     DNS        0.0003065450
                  INT        0.0003065450     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003442887
                  INT       -0.0003442887     RAT   1.0000000000
 IT   7  charge   DNS       -0.0581478878
                  INT       -0.0581478878     RAT   1.0000000000
 IT   7  spin     DNS        0.0126032140
                  INT        0.0126032140     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015804330
                  INT       -0.0015804330     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199670727
 <SCF>:     TOTDOSEF    25.4103810992  TOTDOSEFX   25.4103810992

 <CHRDNS>:  TOTNOS       9.0199670727  DQ          -0.0000329273
 <CHRDNS>:  TOTDOS      25.4103810992  TOTDOSX     25.4103810992


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003293 els.
 E_F CORRECTION      0.00000130
 NEW FERMI ENERGY    0.70179917


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0833   1.0528    0.0064  -0.0009  -0.00000  0.00000    -2.78 s     -0.01
  p    1.2496   1.5300    0.0927  -0.0014   0.00098 -0.00004    -0.01 ns     0.00
  d    1.3146   0.3135    0.1218   0.0021  -0.00185 -0.00000    -0.02 cor   -0.01
  f    0.3623   0.0597    0.0273   0.0013  -0.00037  0.00003   -0.02
 sum   3.0097   2.9560    0.2482   0.0011  -0.00124 -0.00001    -2.82 v+c   -2.84
 E_band         1.28356107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1065   0.5623    0.0067  -0.0011  -0.00000  0.00000    -6.18 s      3.65
  p    1.9668   0.6503    0.0588  -0.0023  -0.00050 -0.00009    -0.09 ns    -0.03
  d   16.4904   2.6145   -1.5258  -0.0389   0.10499 -0.00016     0.08 cor    3.62
  f    0.3541   0.0667    0.0254   0.0011  -0.00011  0.00004   -0.02
 sum  18.9178   3.8938   -1.4349  -0.0412   0.10438 -0.00020    -6.21 v+c   -2.59
 E_band         2.24085017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0068  -0.0017  -0.00000  0.00000    -9.49 s      8.56
  p    1.8159   0.7175    0.0728  -0.0031  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9179   3.5963   -0.1276  -0.0919   0.02025  0.00138     0.70 cor    8.51
  f    0.3439   0.0635    0.0251   0.0011  -0.00011  0.00004   -0.02
 sum  16.1806   4.9839   -0.0231  -0.0956   0.01985  0.00134    -8.86 v+c   -0.35
 E_band         2.88514088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0068  -0.0020  -0.00000  0.00000   -11.22 s     11.76
  p    1.7595   0.7619    0.0782  -0.0033  -0.00020 -0.00007    -0.03 ns    -0.05
  d   11.6884   4.5953    0.6449  -0.1245  -0.00639  0.00110     0.94 cor   11.71
  f    0.3328   0.0606    0.0245   0.0011  -0.00010  0.00004   -0.02
 sum  13.8828   6.0596    0.7545  -0.1287  -0.00669  0.00107   -10.33 v+c    1.37
 E_band         3.50645466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0208  -0.0003  -0.00000  0.00000    -0.88 s      0.18
  p    1.4029   0.7388    0.0754  -0.0023  -0.00161  0.00001     0.02 ns    -0.00
  d    9.9862   2.5881    0.7587  -0.0016  -0.03465 -0.00014    -0.02 cor    0.18
  f    0.2869   0.0696    0.0092  -0.0007   0.00017 -0.00001    0.01
 sum  11.8616   3.9449    0.8641  -0.0049  -0.03610 -0.00015    -0.87 v+c   -0.70
 E_band         2.14774104 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0215   0.0000  -0.00000 -0.00000     0.74 s     -1.81
  p    1.3546   0.7949    0.0777  -0.0018  -0.00158  0.00000     0.02 ns     0.01
  d   15.6683   3.5846    1.3387   0.0255  -0.04305 -0.00120    -0.43 cor   -1.80
  f    0.2752   0.0666    0.0086  -0.0007   0.00016 -0.00001    0.01
 sum  17.4893   5.0345    1.4465   0.0230  -0.04447 -0.00120     0.34 v+c   -1.46
 E_band         2.78762009 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0224   0.0038  -0.00000 -0.00000    22.04 s    -39.22
  p    1.3537   0.8249    0.0761   0.0037  -0.00154 -0.00004    -0.09 ns     0.17
  d   22.4539   4.6091    2.9089   0.4080   0.13427 -0.00713    -4.50 cor  -39.05
  f    0.2640   0.0637    0.0085  -0.0005   0.00015 -0.00001   -0.02
 sum  24.2700   6.1140    3.0159   0.4150   0.13289 -0.00717    17.44 v+c  -21.61
 E_band         3.43957796 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4104   9.0200             0.0446           -0.00152
 E_band         4.88226027 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955953627878845     
 <SCF>:   QEL    21.893848809142142     
 <SCF>:   QEL    22.983931348087392     
 <SCF>:   QEL    24.059614681641683     
 <SCF>:   QEL    21.944879230424764     
 <SCF>:   QEL    23.034521308691602     
 <SCF>:   QEL    24.113992167362852     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405  -0.00000    1  -0.01067   0.00747
       2   721  22  21.89385  -0.10615  -0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01067   0.00747
       4   721  24  24.05961   0.05961  -0.00000    1  -0.01067   0.00747
       5   721  22  21.94488  -0.05512   0.00000    2   0.01067  -0.00747
       6   721  23  23.03452   0.03452  -0.00000    2   0.01067  -0.00747
       7   721  24  24.11399   0.11399   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299259

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751079
 *******************************************************************************

     rms-error for type  1:  V =  1.3086D-04     B =  1.5077D-04
     rms-error for type  2:  V =  1.0648D-04     B =  2.0585D-04
     rms-error for type  3:  V =  8.8998D-05     B =  7.7304D-04
     rms-error for type  4:  V =  1.7567D-04     B =  1.0479D-03
     rms-error for type  5:  V =  5.3506D-05     B =  2.2867D-04
     rms-error for type  6:  V =  9.1154D-05     B =  1.1705D-03
     rms-error for type  7:  V =  1.7256D-04     B =  2.1955D-03
     iter.  54     average:  V =  1.7567D-04     B =  2.1955D-03

     execution time for last iteration        14.699 sec


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


 *******************************************************************************
  54 ERR 0.176E-03 0.220E-02 EF  0.70180  0.00000 D  25.410 M   0.0446  -0.0015
     ETOT      -3094.24299259    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386389     2     2    core     -
          Al     1  13   2  s  1/2      -6.750838     2     4    core     -
          Al     1  13   2  p  1/2      -3.993890
          Al     1  13   2  p  3/2      -3.961571     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613170     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123325     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679227
          Ti     2  22   2  p  3/2     -31.256224     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361540     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677967
          Ti     2  22   3  p  3/2      -1.629897     6    18    core     -

          V      3  23   1  s  1/2    -392.025258     2     2    core     -
          V      3  23   2  s  1/2     -42.980493     2     4    core     -
          V      3  23   2  p  1/2     -36.104868
          V      3  23   2  p  3/2     -35.584574     6    10    core     -
          V      3  23   3  s  1/2      -3.927849     2    12    core     -
          V      3  23   3  p  1/2      -2.071881
          V      3  23   3  p  3/2      -2.010473     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202208     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047850     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736043
          Cr     4  24   2  p  3/2     -40.102453     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487632     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457433
          Cr     4  24   3  p  3/2      -2.380737     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652124     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165235     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720809
          Ti     5  22   2  p  3/2     -31.297822     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395178     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709334
          Ti     5  22   3  p  3/2      -1.661040     6    18    core     -

          V      6  23   1  s  1/2    -392.059641     2     2    core     -
          V      6  23   2  s  1/2     -43.015664     2     4    core     -
          V      6  23   2  p  1/2     -36.139931
          V      6  23   2  p  3/2     -35.619642     6    10    core     -
          V      6  23   3  s  1/2      -3.957660     2    12    core     -
          V      6  23   3  p  1/2      -2.100172
          V      6  23   3  p  3/2      -2.038587     6    18    core     -

          Cr     7  24   1  s  1/2    -430.221987     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066090     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754406
          Cr     7  24   2  p  3/2     -40.120805     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504305     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473343
          Cr     7  24   3  p  3/2      -2.396551     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38640321      -345271.007    -0.997
   1   1s1/2  1/2  -1   2    -109.38637437       345271.025     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75085308       -23335.487    -1.000
   1   2s1/2  1/2  -1   3      -6.75082375        23335.458     1.000
                                                     -0.029     0.000

   1   2p3/2 -3/2  -2  18      -3.96158830        -3543.491    -1.000
   1   2p3/2 -1/2  -2   4      -3.96157683        -1182.216    -0.332
   1   2p1/2 -1/2   1   5      -3.99388386        -6003.485     0.332
   1   2p3/2  1/2  -2   3      -3.96156537         1180.113     0.334
   1   2p1/2  1/2   1   3      -3.99389533         6005.590    -0.334
   1   2p3/2  3/2  -2   3      -3.96155392         3543.489     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61317871     -1761355.868    -0.992
   2   1s1/2  1/2  -1   2    -355.61316183      1761355.980     0.992
                                                      0.112    -0.000

   2   2s1/2 -1/2  -1   8     -38.12369361      -154128.389    -0.999
   2   2s1/2  1/2  -1   3     -38.12295594       154132.345     0.999
                                                      3.956    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651827       -25846.268    -0.998
   2   2p3/2 -1/2  -2   3     -31.25632162        -8625.611    -0.332
   2   2p1/2 -1/2   1   5     -31.67913075       -45058.603     0.331
   2   2p3/2  1/2  -2   3     -31.25612516         8605.499     0.334
   2   2p1/2  1/2   1   3     -31.67932348        45078.037    -0.333
   2   2p3/2  3/2  -2   3     -31.25592887        25846.939     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36262942       -21216.454    -1.000
   2   3s1/2  1/2  -1   3      -3.36044981        21215.994     1.000
                                                     -0.460     0.000

   2   3p3/2 -3/2  -2  14      -1.63097741        -2965.185    -1.000
   2   3p3/2 -1/2  -2   4      -1.63023555        -1028.249    -0.292
   2   3p1/2 -1/2   1   5      -1.67762813        -5145.084     0.292
   2   3p3/2  1/2  -2   4      -1.62951623          953.381     0.372
   2   3p1/2  1/2   1   4      -1.67834834         5220.058    -0.372
   2   3p3/2  3/2  -2   3      -1.62881753         2965.059     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      3.580
                                      (S)             3.608
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001811

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02526968     -2023733.136    -0.991
   3   1s1/2  1/2  -1   2    -392.02524713      2023733.459     0.991
                                                      0.323    -0.000

   3   2s1/2 -1/2  -1   7     -42.98156032      -180152.269    -0.998
   3   2s1/2  1/2  -1   3     -42.97942567       180163.954     0.998
                                                     11.685    -0.000

   3   2p3/2 -3/2  -2   9     -35.58541685       -30275.163    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485399       -10119.569    -0.330
   3   2p1/2 -1/2   1   5     -36.10459377       -52987.054     0.329
   3   2p3/2  1/2  -2   3     -35.58429232        10064.791     0.336
   3   2p1/2  1/2   1   3     -36.10514386        53039.830    -0.335
   3   2p3/2  3/2  -2   3     -35.58373184        30277.139     0.998
                                                     -0.026    -0.000

   3   3s1/2 -1/2  -1  10      -3.93062872       -25385.927    -1.000
   3   3s1/2  1/2  -1   3      -3.92506887        25382.366     1.000
                                                     -3.561     0.000

   3   3p3/2 -3/2  -2  14      -2.01319509        -3598.669    -1.000
   3   3p3/2 -1/2  -2   4      -2.01126948        -1300.916    -0.251
   3   3p1/2 -1/2   1   5      -2.07108116        -6218.562     0.251
   3   3p3/2  1/2  -2   4      -2.00946084         1121.010     0.408
   3   3p1/2  1/2   1   4      -2.07289509         6399.281    -0.408
   3   3p3/2  3/2  -2   3      -2.00775014         3597.835     1.000
                                                     -0.021     0.000

  ---------------------------------------------------------
                                                      8.401
                                      (S)             8.448
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001715

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20222695     -2312158.549    -0.990
   4   1s1/2  1/2  -1   2    -430.20218964      2312159.154     0.990
                                                      0.604    -0.000

   4   2s1/2 -1/2  -1   7     -48.04957783      -209099.122    -0.998
   4   2s1/2  1/2  -1   3     -48.04612278       209118.252     0.998
                                                     19.129    -0.000

   4   2p3/2 -3/2  -2   9     -40.10380988       -35184.798    -0.998
   4   2p3/2 -1/2  -2   4     -40.10290275       -11771.189    -0.329
   4   2p1/2 -1/2   1   5     -40.73560335       -61842.140     0.328
   4   2p3/2  1/2  -2   3     -40.10199817        11686.950     0.336
   4   2p1/2  1/2   1   3     -40.73648812        61923.101    -0.335
   4   2p3/2  3/2  -2   3     -40.10109609        35188.027     0.998
                                                     -0.049    -0.000

   4   3s1/2 -1/2  -1  11      -4.49169817       -29942.100    -1.000
   4   3s1/2  1/2  -1   3      -4.48356501        29933.957     1.000
                                                     -8.142     0.000

   4   3p3/2 -3/2  -2  14      -2.38469389        -4284.832    -1.000
   4   3p3/2 -1/2  -2   4      -2.38186813        -1571.540    -0.237
   4   3p1/2 -1/2   1   5      -2.45629688        -7417.010     0.237
   4   3p3/2  1/2  -2   4      -2.37924301         1321.739     0.420
   4   3p1/2  1/2   1   4      -2.45893373         7668.639    -0.420
   4   3p3/2  3/2  -2   3      -2.37678108         4283.000     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     11.539
                                      (S)            11.592
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000992

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65213315     -1761353.390    -0.992
   5   1s1/2  1/2  -1   2    -355.65211496      1761353.468     0.992
                                                      0.078    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524033      -154128.533    -0.999
   5   2s1/2  1/2  -1   2     -38.16522967       154128.503     0.999
                                                     -0.030     0.000

   5   2p3/2 -3/2  -2  10     -31.29782991       -25845.786    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782457        -8615.536    -0.333
   5   2p1/2 -1/2   1   5     -31.72080630       -45066.598     0.332
   5   2p3/2  1/2  -2   3     -31.29781922         8614.986     0.333
   5   2p1/2  1/2   1   3     -31.72081171        45067.156    -0.332
   5   2p3/2  3/2  -2   2     -31.29781388        25845.778     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520095       -21263.422    -1.000
   5   3s1/2  1/2  -1   3      -3.39515486        21263.548     1.000
                                                      0.126    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106901        -2976.108    -1.000
   5   3p3/2 -1/2  -2   3      -1.66104973         -993.043    -0.332
   5   3p1/2 -1/2   1   5      -1.70932497        -5202.797     0.332
   5   3p3/2  1/2  -2   3      -1.66103047          991.050     0.334
   5   3p1/2  1/2   1   3      -1.70934393         5204.735    -0.334
   5   3p3/2  3/2  -2   3      -1.66101122         2976.161     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.172
                                      (S)             0.173
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000243

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05964513     -2023733.733    -0.991
   6   1s1/2  1/2  -1   2    -392.05963612      2023733.717     0.991
                                                     -0.015     0.000

   6   2s1/2 -1/2  -1   7     -43.01542775      -180159.460    -0.998
   6   2s1/2  1/2  -1   3     -43.01590069       180156.817     0.998
                                                     -2.642     0.000

   6   2p3/2 -3/2  -2   9     -35.61945842       -30276.187    -0.998
   6   2p3/2 -1/2  -2   3     -35.61958093       -10086.018    -0.333
   6   2p1/2 -1/2   1   5     -36.13999141       -53018.966     0.332
   6   2p3/2  1/2  -2   3     -35.61970350        10097.970     0.332
   6   2p1/2  1/2   1   3     -36.13987150        53007.470    -0.331
   6   2p3/2  3/2  -2   3     -35.61982613        30275.737     0.998
                                                      0.006     0.000

   6   3s1/2 -1/2  -1  10      -3.95705620       -25418.681    -1.000
   6   3s1/2  1/2  -1   3      -3.95826438        25419.592     1.000
                                                      0.910    -0.000

   6   3p3/2 -3/2  -2  14      -2.03800046        -3606.708    -1.000
   6   3p3/2 -1/2  -2   4      -2.03838659        -1183.496    -0.350
   6   3p1/2 -1/2   1   5      -2.10037311        -6353.930     0.350
   6   3p3/2  1/2  -2   3      -2.03877760         1222.126     0.316
   6   3p1/2  1/2   1   3      -2.09998065         6315.069    -0.316
   6   3p3/2  3/2  -2   3      -2.03917370         3606.942     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                     -1.738
                                      (S)            -1.747
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000198

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22195658     -2312164.050    -0.990
   7   1s1/2  1/2  -1   2    -430.22201794      2312162.123     0.990
                                                     -1.927     0.000

   7   2s1/2 -1/2  -1   7     -48.06023127      -209143.165    -0.998
   7   2s1/2  1/2  -1   3     -48.07194913       209077.977     0.998
                                                    -65.188     0.000

   7   2p3/2 -3/2  -2   9     -40.11621551       -35192.429    -0.998
   7   2p3/2 -1/2  -2   4     -40.11924708       -11589.511    -0.345
   7   2p1/2 -1/2   1   5     -40.75593203       -62017.665     0.344
   7   2p3/2  1/2  -2   3     -40.12230711        11874.508     0.320
   7   2p1/2  1/2   1   3     -40.75293967        61743.844    -0.319
   7   2p3/2  3/2  -2   3     -40.12539641        35181.418     0.998
                                                      0.167     0.000

   7   3s1/2 -1/2  -1  11      -4.49056954       -29939.183    -1.000
   7   3s1/2  1/2  -1   3      -4.51804032        29967.489     1.000
                                                     28.305    -0.000

   7   3p3/2 -3/2  -2  14      -2.38320303        -4284.948    -1.000
   7   3p3/2 -1/2  -2   4      -2.39028539        -1192.995    -0.586
   7   3p1/2 -1/2   1   5      -2.47963076        -7808.223     0.586
   7   3p3/2  1/2  -2   4      -2.39873432         2065.460    -0.016
   7   3p1/2  1/2   1   4      -2.47114105         6929.358     0.016
   7   3p3/2  3/2  -2   3      -2.40990130         4291.351     1.000
                                                      0.003    -0.000

  ---------------------------------------------------------
                                                    -38.641
                                      (S)           -38.810
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002341


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0359825552
                  INT       -0.0359825552     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001392864
                  INT       -0.0001392864     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000216090
                  INT        0.0000216090     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038121867
                  INT       -0.0038121867     RAT   1.0000000000
 IT   2  spin     DNS       -0.0069357763
                  INT       -0.0069357763     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000017921
                  INT        0.0000017921     RAT   1.0000000000
 IT   3  charge   DNS        0.0117296758
                  INT        0.0117296758     RAT   1.0000000000
 IT   3  spin     DNS       -0.0089486856
                  INT       -0.0089486856     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001615731
                  INT        0.0001615731     RAT   1.0000000000
 IT   4  charge   DNS        0.0120831036
                  INT        0.0120831036     RAT   1.0000000000
 IT   4  spin     DNS       -0.0066736847
                  INT       -0.0066736847     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000036270
                  INT       -0.0000036270     RAT   1.0000000000
 IT   5  charge   DNS       -0.0630741193
                  INT       -0.0630741193     RAT   1.0000000000
 IT   5  spin     DNS       -0.0015898320
                  INT       -0.0015898320     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000563470
                  INT       -0.0000563470     RAT   1.0000000000
 IT   6  charge   DNS       -0.0674950255
                  INT       -0.0674950255     RAT   1.0000000000
 IT   6  spin     DNS        0.0002973861
                  INT        0.0002973861     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003406688
                  INT       -0.0003406688     RAT   1.0000000000
 IT   7  charge   DNS       -0.0582263765
                  INT       -0.0582263765     RAT   1.0000000000
 IT   7  spin     DNS        0.0124667460
                  INT        0.0124667460     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0015669303
                  INT       -0.0015669303     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199575402
 <SCF>:     TOTDOSEF    25.4106344541  TOTDOSEFX   25.4106344541

 <CHRDNS>:  TOTNOS       9.0199575402  DQ          -0.0000424598
 <CHRDNS>:  TOTDOS      25.4106344541  TOTDOSX     25.4106344541


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004246 els.
 E_F CORRECTION      0.00000167
 NEW FERMI ENERGY    0.70180084


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0832   1.0528    0.0063  -0.0009  -0.00000  0.00000    -2.75 s     -0.01
  p    1.2495   1.5300    0.0917  -0.0014   0.00097 -0.00004    -0.01 ns     0.00
  d    1.3148   0.3135    0.1205   0.0021  -0.00183 -0.00000    -0.02 cor   -0.01
  f    0.3623   0.0597    0.0270   0.0013  -0.00037  0.00003   -0.02
 sum   3.0099   2.9560    0.2455   0.0011  -0.00123 -0.00001    -2.79 v+c   -2.80
 E_band         1.28355693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1064   0.5623    0.0066  -0.0011  -0.00000  0.00000    -6.12 s      3.61
  p    1.9664   0.6503    0.0581  -0.0022  -0.00049 -0.00009    -0.09 ns    -0.03
  d   16.4830   2.6145   -1.5079  -0.0385   0.10387 -0.00015     0.08 cor    3.58
  f    0.3542   0.0667    0.0252   0.0011  -0.00011  0.00004   -0.02
 sum  18.9100   3.8939   -1.4181  -0.0408   0.10327 -0.00020    -6.14 v+c   -2.56
 E_band         2.24085443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1029   0.6067    0.0067  -0.0017  -0.00000  0.00000    -9.38 s      8.45
  p    1.8155   0.7175    0.0719  -0.0030  -0.00029 -0.00008    -0.05 ns    -0.05
  d   13.9144   3.5963   -0.1262  -0.0908   0.02014  0.00136     0.69 cor    8.40
  f    0.3440   0.0635    0.0248   0.0011  -0.00011  0.00004   -0.02
 sum  16.1767   4.9839   -0.0229  -0.0945   0.01975  0.00132    -8.76 v+c   -0.36
 E_band         2.88513741 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1022   0.6418    0.0068  -0.0019  -0.00000  0.00000   -11.08 s     11.59
  p    1.7591   0.7619    0.0773  -0.0033  -0.00020 -0.00007    -0.03 ns    -0.05
  d   11.6863   4.5953    0.6368  -0.1229  -0.00617  0.00109     0.93 cor   11.54
  f    0.3328   0.0606    0.0243   0.0011  -0.00009  0.00004   -0.02
 sum  13.8805   6.0596    0.7451  -0.1270  -0.00646  0.00106   -10.20 v+c    1.34
 E_band         3.50645831 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0206  -0.0003  -0.00000  0.00000    -0.88 s      0.17
  p    1.4027   0.7388    0.0745  -0.0023  -0.00159  0.00001     0.02 ns    -0.00
  d    9.9859   2.5881    0.7502  -0.0016  -0.03430 -0.00014    -0.02 cor    0.17
  f    0.2869   0.0697    0.0091  -0.0007   0.00016 -0.00001    0.01
 sum  11.8610   3.9449    0.8544  -0.0049  -0.03573 -0.00015    -0.86 v+c   -0.69
 E_band         2.14773615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0213   0.0000  -0.00000 -0.00000     0.71 s     -1.75
  p    1.3544   0.7949    0.0768  -0.0018  -0.00156  0.00000     0.02 ns     0.01
  d   15.6689   3.5845    1.3227   0.0249  -0.04260 -0.00118    -0.42 cor   -1.74
  f    0.2752   0.0666    0.0085  -0.0007   0.00015 -0.00001    0.01
 sum  17.4896   5.0345    1.4293   0.0224  -0.04401 -0.00119     0.31 v+c   -1.43
 E_band         2.78761251 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0221   0.0037  -0.00000 -0.00000    21.81 s    -38.81
  p    1.3534   0.8249    0.0752   0.0037  -0.00152 -0.00004    -0.09 ns     0.17
  d   22.4627   4.6091    2.8805   0.4038   0.13279 -0.00706    -4.45 cor  -38.64
  f    0.2640   0.0637    0.0084  -0.0005   0.00015 -0.00001   -0.01
 sum  24.2786   6.1140    2.9863   0.4107   0.13142 -0.00710    17.25 v+c  -21.39
 E_band         3.43960698 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4106   9.0200             0.0442           -0.00151
 E_band         4.88226072 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955952451794714     
 <SCF>:   QEL    21.893850193817034     
 <SCF>:   QEL    22.983929364645565     
 <SCF>:   QEL    24.059618089803291     
 <SCF>:   QEL    21.944876206192777     
 <SCF>:   QEL    23.034518682174838     
 <SCF>:   QEL    24.114001785170490     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95595  -0.04405   0.00000    1  -0.01067   0.00747
       2   721  22  21.89385  -0.10615   0.00000    1  -0.01067   0.00747
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01067   0.00747
       4   721  24  24.05962   0.05962   0.00000    1  -0.01067   0.00747
       5   721  22  21.94488  -0.05512   0.00000    2   0.01067  -0.00747
       6   721  23  23.03452   0.03452  -0.00000    2   0.01067  -0.00747
       7   721  24  24.11400   0.11400   0.00000    2   0.01067  -0.00747

     total energy       -3094.24299184

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751080
 *******************************************************************************

     rms-error for type  1:  V =  1.2116D-04     B =  1.4896D-04
     rms-error for type  2:  V =  1.1802D-04     B =  2.1166D-04
     rms-error for type  3:  V =  1.0758D-04     B =  7.7940D-04
     rms-error for type  4:  V =  1.4414D-04     B =  1.0497D-03
     rms-error for type  5:  V =  4.6095D-05     B =  2.3763D-04
     rms-error for type  6:  V =  9.6253D-05     B =  1.1778D-03
     rms-error for type  7:  V =  1.7163D-04     B =  2.1752D-03
     iter.  55     average:  V =  1.7163D-04     B =  2.1752D-03

     execution time for last iteration        14.705 sec


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


 *******************************************************************************
  55 ERR 0.172E-03 0.218E-02 EF  0.70180  0.00000 D  25.411 M   0.0442  -0.0015
     ETOT      -3094.24299184    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386430     2     2    core     -
          Al     1  13   2  s  1/2      -6.750912     2     4    core     -
          Al     1  13   2  p  1/2      -3.993956
          Al     1  13   2  p  3/2      -3.961638     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613336     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123338     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679257
          Ti     2  22   2  p  3/2     -31.256253     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361503     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677932
          Ti     2  22   3  p  3/2      -1.629863     6    18    core     -

          V      3  23   1  s  1/2    -392.025546     2     2    core     -
          V      3  23   2  s  1/2     -42.980605     2     4    core     -
          V      3  23   2  p  1/2     -36.105000
          V      3  23   2  p  3/2     -35.584705     6    10    core     -
          V      3  23   3  s  1/2      -3.927862     2    12    core     -
          V      3  23   3  p  1/2      -2.071894
          V      3  23   3  p  3/2      -2.010485     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202628     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736214
          Cr     4  24   2  p  3/2     -40.102621     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487650     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457453
          Cr     4  24   3  p  3/2      -2.380757     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652171     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165217     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720797
          Ti     5  22   2  p  3/2     -31.297810     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395181     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709340
          Ti     5  22   3  p  3/2      -1.661046     6    18    core     -

          V      6  23   1  s  1/2    -392.059744     2     2    core     -
          V      6  23   2  s  1/2     -43.015677     2     4    core     -
          V      6  23   2  p  1/2     -36.139954
          V      6  23   2  p  3/2     -35.619664     6    10    core     -
          V      6  23   3  s  1/2      -3.957672     2    12    core     -
          V      6  23   3  p  1/2      -2.100185
          V      6  23   3  p  3/2      -2.038601     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222439     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066337     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754678
          Cr     7  24   2  p  3/2     -40.121075     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504442     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473475
          Cr     7  24   3  p  3/2      -2.396682     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38644371      -345271.054    -0.997
   1   1s1/2  1/2  -1   2    -109.38641626       345271.073     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092581       -23335.455    -1.000
   1   2s1/2  1/2  -1   3      -6.75089763        23335.428     1.000
                                                     -0.026     0.000

   1   2p3/2 -3/2  -2  18      -3.96165447        -3543.484    -1.000
   1   2p3/2 -1/2  -2   4      -3.96164342        -1182.175    -0.332
   1   2p1/2 -1/2   1   5      -3.99395079        -6003.512     0.332
   1   2p3/2  1/2  -2   3      -3.96163238         1180.149     0.334
   1   2p1/2  1/2   1   3      -3.99396184         6005.540    -0.334
   1   2p3/2  3/2  -2   3      -3.96162134         3543.482     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61334377     -1761356.108    -0.992
   2   1s1/2  1/2  -1   2    -355.61332837      1761356.207     0.992
                                                      0.099    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366871      -154128.860    -0.999
   2   2s1/2  1/2  -1   3     -38.12300789       154132.402     0.999
                                                      3.542    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651678       -25846.365    -0.998
   2   2p3/2 -1/2  -2   3     -31.25634062        -8624.581    -0.332
   2   2p1/2 -1/2   1   5     -31.67917107       -45059.726     0.331
   2   2p3/2  1/2  -2   3     -31.25616460         8606.562     0.334
   2   2p1/2  1/2   1   3     -31.67934375        45077.137    -0.333
   2   2p3/2  3/2  -2   3     -31.25598873        25846.965     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36247903       -21216.385    -1.000
   2   3s1/2  1/2  -1   3      -3.36052716        21215.972     1.000
                                                     -0.413     0.000

   2   3p3/2 -3/2  -2  14      -1.63083038        -2965.169    -1.000
   2   3p3/2 -1/2  -2   4      -1.63016812        -1023.845    -0.297
   2   3p1/2 -1/2   1   5      -1.67762710        -5149.474     0.297
   2   3p3/2  1/2  -2   4      -1.62952387          956.812     0.368
   2   3p1/2  1/2   1   4      -1.67827216         5216.602    -0.368
   2   3p3/2  3/2  -2   3      -1.62889622         2965.056     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      3.203
                                      (S)             3.228
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001622

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02555641     -2023733.427    -0.991
   3   1s1/2  1/2  -1   2    -392.02553558      2023733.714     0.991
                                                      0.286    -0.000

   3   2s1/2 -1/2  -1   7     -42.98154646      -180153.309    -0.998
   3   2s1/2  1/2  -1   3     -42.97966313       180163.612     0.998
                                                     10.303    -0.000

   3   2p3/2 -3/2  -2   9     -35.58544882       -30275.359    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495224       -10116.348    -0.330
   3   2p1/2 -1/2   1   5     -36.10475835       -52990.321     0.329
   3   2p3/2  1/2  -2   3     -35.58445659        10068.008     0.335
   3   2p1/2  1/2   1   3     -36.10524379        53036.896    -0.334
   3   2p3/2  3/2  -2   3     -35.58396186        30277.101     0.998
                                                     -0.023    -0.000

   3   3s1/2 -1/2  -1  10      -3.93031488       -25385.774    -1.000
   3   3s1/2  1/2  -1   3      -3.92540966        25382.641     1.000
                                                     -3.133     0.000

   3   3p3/2 -3/2  -2  14      -2.01288752        -3598.633    -1.000
   3   3p3/2 -1/2  -2   4      -2.01120028        -1287.729    -0.261
   3   3p1/2 -1/2   1   5      -2.07117656        -6231.825     0.261
   3   3p3/2  1/2  -2   4      -2.00960325         1129.108     0.400
   3   3p1/2  1/2   1   4      -2.07277825         6391.162    -0.400
   3   3p3/2  3/2  -2   3      -2.00808335         3597.898     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      7.414
                                      (S)             7.456
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001516

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20264473     -2312159.014    -0.990
   4   1s1/2  1/2  -1   2    -430.20261031      2312159.543     0.990
                                                      0.529    -0.000

   4   2s1/2 -1/2  -1   7     -48.04948284      -209100.973    -0.998
   4   2s1/2  1/2  -1   3     -48.04648985       209117.527     0.998
                                                     16.554    -0.000

   4   2p3/2 -3/2  -2   9     -40.10379688       -35185.146    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301108       -11765.547    -0.329
   4   2p1/2 -1/2   1   5     -40.73583242       -61847.833     0.328
   4   2p3/2  1/2  -2   3     -40.10222718        11692.547     0.336
   4   2p1/2  1/2   1   3     -40.73659917        61917.996    -0.335
   4   2p3/2  3/2  -2   3     -40.10144518        35187.940     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49117438       -29941.547    -1.000
   4   3s1/2  1/2  -1   3      -4.48412623        29934.535     1.000
                                                     -7.012     0.000

   4   3p3/2 -3/2  -2  14      -2.38418591        -4284.712    -1.000
   4   3p3/2 -1/2  -2   4      -2.38175898        -1550.161    -0.250
   4   3p1/2 -1/2   1   5      -2.45644536        -7438.529     0.250
   4   3p3/2  1/2  -2   4      -2.37948095         1333.876     0.409
   4   3p1/2  1/2   1   4      -2.45873349         7656.388    -0.409
   4   3p3/2  3/2  -2   3      -2.37732742         4283.134     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     10.025
                                      (S)            10.070
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000864

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65217968     -1761353.524    -0.992
   5   1s1/2  1/2  -1   2    -355.65216273      1761353.594     0.992
                                                      0.070    -0.000

   5   2s1/2 -1/2  -1   8     -38.16522060      -154128.627    -0.999
   5   2s1/2  1/2  -1   2     -38.16521395       154128.579     0.999
                                                     -0.048     0.000

   5   2p3/2 -3/2  -2  10     -31.29781577       -25845.809    -0.998
   5   2p3/2 -1/2  -2   3     -31.29781167        -8615.479    -0.333
   5   2p1/2 -1/2   1   5     -31.72079505       -45066.698     0.332
   5   2p3/2  1/2  -2   3     -31.29780756         8615.056     0.333
   5   2p1/2  1/2   1   3     -31.72079923        45067.132    -0.332
   5   2p3/2  3/2  -2   2     -31.29780346        25845.798     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39519690       -21263.315    -1.000
   5   3s1/2  1/2  -1   3      -3.39516555        21263.428     1.000
                                                      0.113    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106676        -2976.090    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105284         -992.758    -0.332
   5   3p1/2 -1/2   1   5      -1.70933306        -5203.037     0.332
   5   3p3/2  1/2  -2   3      -1.66103892          991.320     0.334
   5   3p1/2  1/2   1   3      -1.70934671         5204.427    -0.334
   5   3p3/2  3/2  -2   3      -1.66102502         2976.138     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.133
                                      (S)             0.135
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000208

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05974772     -2023733.897    -0.991
   6   1s1/2  1/2  -1   2    -392.05973932      2023733.894     0.991
                                                     -0.003     0.000

   6   2s1/2 -1/2  -1   7     -43.01550937      -180159.227    -0.998
   6   2s1/2  1/2  -1   3     -43.01584502       180157.345     0.998
                                                     -1.882     0.000

   6   2p3/2 -3/2  -2   9     -35.61953374       -30276.158    -0.998
   6   2p3/2 -1/2  -2   3     -35.61962044       -10087.774    -0.333
   6   2p1/2 -1/2   1   5     -36.13999609       -53017.348     0.332
   6   2p3/2  1/2  -2   3     -35.61970716        10096.230     0.332
   6   2p1/2  1/2   1   3     -36.13991126        53009.217    -0.331
   6   2p3/2  3/2  -2   3     -35.61979392        30275.837     0.998
                                                      0.004     0.000

   6   3s1/2 -1/2  -1  10      -3.95724448       -25418.704    -1.000
   6   3s1/2  1/2  -1   3      -3.95809940        25419.360     1.000
                                                      0.656    -0.000

   6   3p3/2 -3/2  -2  14      -2.03818657        -3606.720    -1.000
   6   3p3/2 -1/2  -2   4      -2.03846036        -1188.893    -0.345
   6   3p1/2 -1/2   1   5      -2.10032660        -6348.464     0.345
   6   3p3/2  1/2  -2   3      -2.03873659         1216.180     0.321
   6   3p1/2  1/2   1   3      -2.10004930         6321.007    -0.321
   6   3p3/2  3/2  -2   3      -2.03901535         3606.893     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.222
                                      (S)            -1.229
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22241186     -2312164.278    -0.990
   7   1s1/2  1/2  -1   2    -430.22246635      2312162.537     0.990
                                                     -1.741     0.000

   7   2s1/2 -1/2  -1   7     -48.06103703      -209140.465    -0.998
   7   2s1/2  1/2  -1   3     -48.07163712       209081.486     0.998
                                                    -58.979     0.000

   7   2p3/2 -3/2  -2   9     -40.11692327       -35191.998    -0.998
   7   2p3/2 -1/2  -2   4     -40.11966800       -11602.592    -0.344
   7   2p1/2 -1/2   1   5     -40.75605559       -62005.311     0.343
   7   2p3/2  1/2  -2   3     -40.12243603        11860.386     0.321
   7   2p1/2  1/2   1   3     -40.75334877        61757.629    -0.320
   7   2p3/2  3/2  -2   3     -40.12522800        35182.036     0.998
                                                      0.151     0.000

   7   3s1/2 -1/2  -1  11      -4.49201817       -29940.736    -1.000
   7   3s1/2  1/2  -1   3      -4.51686676        29966.367     1.000
                                                     25.631    -0.000

   7   3p3/2 -3/2  -2  14      -2.38460839        -4285.306    -1.000
   7   3p3/2 -1/2  -2   4      -2.39115144        -1202.491    -0.566
   7   3p1/2 -1/2   1   5      -2.47902528        -7798.535     0.566
   7   3p3/2  1/2  -2   4      -2.39886382         1987.248     0.019
   7   3p1/2  1/2   1   4      -2.47127599         7007.982    -0.019
   7   3p3/2  3/2  -2   3      -2.40875744         4291.103     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -34.936
                                      (S)           -35.089
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002146


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360270691
                  INT       -0.0360270691     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001276893
                  INT       -0.0001276893     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000199079
                  INT        0.0000199079     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038114621
                  INT       -0.0038114621     RAT   1.0000000000
 IT   2  spin     DNS       -0.0062574114
                  INT       -0.0062574114     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000011387
                  INT       -0.0000011387     RAT   1.0000000000
 IT   3  charge   DNS        0.0116318153
                  INT        0.0116318153     RAT   1.0000000000
 IT   3  spin     DNS       -0.0080414777
                  INT       -0.0080414777     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001434646
                  INT        0.0001434646     RAT   1.0000000000
 IT   4  charge   DNS        0.0120126629
                  INT        0.0120126629     RAT   1.0000000000
 IT   4  spin     DNS       -0.0060250510
                  INT       -0.0060250510     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000019540
                  INT       -0.0000019540     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631822423
                  INT       -0.0631822423     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014474783
                  INT       -0.0014474783     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000534384
                  INT       -0.0000534384     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676852400
                  INT       -0.0676852400     RAT   1.0000000000
 IT   6  spin     DNS        0.0002099806
                  INT        0.0002099806     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003074341
                  INT       -0.0003074341     RAT   1.0000000000
 IT   7  charge   DNS       -0.0588833087
                  INT       -0.0588833087     RAT   1.0000000000
 IT   7  spin     DNS        0.0112245366
                  INT        0.0112245366     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014406922
                  INT       -0.0014406922     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0197351553
 <SCF>:     TOTDOSEF    25.4143797754  TOTDOSEFX   25.4143797754

 <CHRDNS>:  TOTNOS       9.0197351553  DQ          -0.0002648447
 <CHRDNS>:  TOTDOS      25.4143797754  TOTDOSX     25.4143797754


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00026484 els.
 E_F CORRECTION      0.00001042
 NEW FERMI ENERGY    0.70181126


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0528    0.0057  -0.0008  -0.00000  0.00000    -2.48 s     -0.01
  p    1.2492   1.5300    0.0825  -0.0013   0.00089 -0.00004    -0.01 ns     0.00
  d    1.3160   0.3135    0.1087   0.0019  -0.00167 -0.00000    -0.02 cor   -0.01
  f    0.3629   0.0597    0.0243   0.0012  -0.00033  0.00003   -0.02
 sum   3.0112   2.9559    0.2212   0.0009  -0.00111 -0.00001    -2.52 v+c   -2.53
 E_band         1.28351119 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0060  -0.0010  -0.00000  0.00000    -5.52 s      3.23
  p    1.9631   0.6503    0.0516  -0.0020  -0.00045 -0.00008    -0.08 ns    -0.02
  d   16.4243   2.6145   -1.3498  -0.0347   0.09387 -0.00014     0.07 cor    3.20
  f    0.3546   0.0667    0.0227   0.0010  -0.00009  0.00004   -0.01
 sum  18.8482   3.8938   -1.2696  -0.0367   0.09332 -0.00019    -5.55 v+c   -2.35
 E_band         2.24085032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0060  -0.0015  -0.00000  0.00000    -8.37 s      7.46
  p    1.8128   0.7175    0.0641  -0.0027  -0.00026 -0.00007    -0.05 ns    -0.04
  d   13.8875   3.5962   -0.1156  -0.0809   0.01919  0.00120     0.61 cor    7.41
  f    0.3444   0.0635    0.0223   0.0010  -0.00009  0.00004   -0.01
 sum  16.1473   4.9839   -0.0231  -0.0841   0.01883  0.00117    -7.82 v+c   -0.41
 E_band         2.88508113 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0061  -0.0017  -0.00000  0.00000    -9.79 s     10.07
  p    1.7566   0.7619    0.0689  -0.0029  -0.00018 -0.00006    -0.03 ns    -0.05
  d   11.6707   4.5953    0.5635  -0.1079  -0.00424  0.00096     0.81 cor   10.02
  f    0.3332   0.0606    0.0219   0.0010  -0.00008  0.00003   -0.01
 sum  13.8626   6.0596    0.6604  -0.1116  -0.00450  0.00093    -9.02 v+c    1.00
 E_band         3.50644443 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0186  -0.0002  -0.00000  0.00000    -0.80 s      0.13
  p    1.4008   0.7388    0.0664  -0.0020  -0.00144  0.00000     0.02 ns    -0.00
  d    9.9835   2.5881    0.6726  -0.0015  -0.03105 -0.00014    -0.02 cor    0.13
  f    0.2867   0.0697    0.0081  -0.0006   0.00013 -0.00001    0.01
 sum  11.8566   3.9448    0.7657  -0.0044  -0.03236 -0.00014    -0.79 v+c   -0.66
 E_band         2.14768116 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0192  -0.0000  -0.00000 -0.00000     0.39 s     -1.23
  p    1.3527   0.7949    0.0686  -0.0016  -0.00142  0.00000     0.01 ns     0.01
  d   15.6732   3.5845    1.1797   0.0197  -0.03850 -0.00102    -0.36 cor   -1.22
  f    0.2751   0.0666    0.0076  -0.0006   0.00012 -0.00001    0.01
 sum  17.4921   5.0345    1.2751   0.0174  -0.03980 -0.00103     0.05 v+c   -1.17
 E_band         2.78753775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0200   0.0034  -0.00000 -0.00000    19.66 s    -35.09
  p    1.3519   0.8249    0.0672   0.0033  -0.00138 -0.00003    -0.08 ns     0.15
  d   22.5362   4.6093    2.6216   0.3650   0.11941 -0.00643    -4.05 cor  -34.94
  f    0.2639   0.0637    0.0075  -0.0005   0.00012 -0.00001   -0.01
 sum  24.3503   6.1142    2.7163   0.3713   0.11815 -0.00647    15.52 v+c  -19.42
 E_band         3.43991249 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4144   9.0200             0.0402           -0.00138
 E_band         4.88224461 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955930478242450     
 <SCF>:   QEL    21.893817383096174     
 <SCF>:   QEL    22.983892676375731     
 <SCF>:   QEL    24.059596795732663     
 <SCF>:   QEL    21.944843301892512     
 <SCF>:   QEL    23.034496416204075     
 <SCF>:   QEL    24.114206514721115     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95593  -0.04407   0.00000    1  -0.01069   0.00749
       2   721  22  21.89382  -0.10618  -0.00000    1  -0.01069   0.00749
       3   721  23  22.98389  -0.01611   0.00000    1  -0.01069   0.00749
       4   721  24  24.05960   0.05960  -0.00000    1  -0.01069   0.00749
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01069  -0.00749
       6   721  23  23.03450   0.03450  -0.00000    2   0.01069  -0.00749
       7   721  24  24.11421   0.11421  -0.00000    2   0.01069  -0.00749

     total energy       -3094.24298511

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751084
 *******************************************************************************

     rms-error for type  1:  V =  2.5211D-04     B =  1.3301D-04
     rms-error for type  2:  V =  4.8332D-04     B =  2.7528D-04
     rms-error for type  3:  V =  2.9963D-04     B =  8.4127D-04
     rms-error for type  4:  V =  2.3792D-04     B =  1.0663D-03
     rms-error for type  5:  V =  3.5291D-04     B =  3.2117D-04
     rms-error for type  6:  V =  1.1974D-04     B =  1.2212D-03
     rms-error for type  7:  V =  1.1448D-03     B =  1.9819D-03
     iter.  56     average:  V =  1.1448D-03     B =  1.9819D-03

     execution time for last iteration        14.712 sec


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


 *******************************************************************************
  56 ERR 0.114E-02 0.198E-02 EF  0.70181  0.00001 D  25.414 M   0.0402  -0.0014
     ETOT      -3094.24298511    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386427     2     2    core     -
          Al     1  13   2  s  1/2      -6.750905     2     4    core     -
          Al     1  13   2  p  1/2      -3.993950
          Al     1  13   2  p  3/2      -3.961632     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613323     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123340     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679257
          Ti     2  22   2  p  3/2     -31.256253     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361508     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677937
          Ti     2  22   3  p  3/2      -1.629868     6    18    core     -

          V      3  23   1  s  1/2    -392.025516     2     2    core     -
          V      3  23   2  s  1/2     -42.980594     2     4    core     -
          V      3  23   2  p  1/2     -36.104987
          V      3  23   2  p  3/2     -35.584692     6    10    core     -
          V      3  23   3  s  1/2      -3.927862     2    12    core     -
          V      3  23   3  p  1/2      -2.071893
          V      3  23   3  p  3/2      -2.010485     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202583     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047973     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736196
          Cr     4  24   2  p  3/2     -40.102604     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487649     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457452
          Cr     4  24   3  p  3/2      -2.380756     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652169     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165221     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720800
          Ti     5  22   2  p  3/2     -31.297813     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395182     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709340
          Ti     5  22   3  p  3/2      -1.661046     6    18    core     -

          V      6  23   1  s  1/2    -392.059734     2     2    core     -
          V      6  23   2  s  1/2     -43.015677     2     4    core     -
          V      6  23   2  p  1/2     -36.139952
          V      6  23   2  p  3/2     -35.619662     6    10    core     -
          V      6  23   3  s  1/2      -3.957671     2    12    core     -
          V      6  23   3  p  1/2      -2.100185
          V      6  23   3  p  3/2      -2.038600     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222398     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066318     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754656
          Cr     7  24   2  p  3/2     -40.121054     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504432     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473465
          Cr     7  24   3  p  3/2      -2.396672     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38644044      -345271.050    -0.997
   1   1s1/2  1/2  -1   2    -109.38641293       345271.069     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091882       -23335.458    -1.000
   1   2s1/2  1/2  -1   3      -6.75089059        23335.432     1.000
                                                     -0.027     0.000

   1   2p3/2 -3/2  -2  18      -3.96164815        -3543.484    -1.000
   1   2p3/2 -1/2  -2   4      -3.96163708        -1182.177    -0.332
   1   2p1/2 -1/2   1   5      -3.99394444        -6003.512     0.332
   1   2p3/2  1/2  -2   3      -3.96162602         1180.148     0.334
   1   2p1/2  1/2   1   3      -3.99395551         6005.542    -0.334
   1   2p3/2  3/2  -2   3      -3.96161497         3543.483     1.000
                                                      0.000    -0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61333038     -1761356.084    -0.992
   2   1s1/2  1/2  -1   2    -355.61331487      1761356.184     0.992
                                                      0.100    -0.000

   2   2s1/2 -1/2  -1   8     -38.12367311      -154128.820    -0.999
   2   2s1/2  1/2  -1   3     -38.12300688       154132.391     0.999
                                                      3.571    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651910       -25846.356    -0.998
   2   2p3/2 -1/2  -2   3     -31.25634150        -8624.652    -0.332
   2   2p1/2 -1/2   1   5     -31.67917043       -45059.645     0.331
   2   2p3/2  1/2  -2   3     -31.25616405         8606.487     0.334
   2   2p1/2  1/2   1   3     -31.67934451        45077.198    -0.333
   2   2p3/2  3/2  -2   3     -31.25598674        25846.962     0.998
                                                     -0.007    -0.000

   2   3s1/2 -1/2  -1  11      -3.36249180       -21216.397    -1.000
   2   3s1/2  1/2  -1   3      -3.36052389        21215.980     1.000
                                                     -0.416     0.000

   2   3p3/2 -3/2  -2  14      -1.63084266        -2965.172    -1.000
   2   3p3/2 -1/2  -2   4      -1.63017481        -1024.154    -0.296
   2   3p1/2 -1/2   1   5      -1.67762910        -5149.169     0.296
   2   3p3/2  1/2  -2   4      -1.62952526          956.569     0.369
   2   3p1/2  1/2   1   4      -1.67827946         5216.850    -0.368
   2   3p3/2  3/2  -2   3      -1.62889260         2965.058     1.000
                                                     -0.019     0.000

  ---------------------------------------------------------
                                                      3.230
                                      (S)             3.255
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001635

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02552611     -2023733.397    -0.991
   3   1s1/2  1/2  -1   2    -392.02550516      2023733.685     0.991
                                                      0.289    -0.000

   3   2s1/2 -1/2  -1   7     -42.98154415      -180153.222    -0.998
   3   2s1/2  1/2  -1   3     -42.97964307       180163.623     0.998
                                                     10.401    -0.000

   3   2p3/2 -3/2  -2   9     -35.58544254       -30275.342    -0.998
   3   2p3/2 -1/2  -2   3     -35.58494128       -10116.574    -0.330
   3   2p1/2 -1/2   1   5     -36.10474264       -52990.085     0.329
   3   2p3/2  1/2  -2   3     -35.58444096        10067.779     0.335
   3   2p1/2  1/2   1   3     -36.10523265        53037.098    -0.334
   3   2p3/2  3/2  -2   3     -35.58394159        30277.101     0.998
                                                     -0.023    -0.000

   3   3s1/2 -1/2  -1  10      -3.93033726       -25385.784    -1.000
   3   3s1/2  1/2  -1   3      -3.92538581        25382.620     1.000
                                                     -3.164     0.000

   3   3p3/2 -3/2  -2  14      -2.01290944        -3598.635    -1.000
   3   3p3/2 -1/2  -2   4      -2.01120547        -1288.649    -0.260
   3   3p1/2 -1/2   1   5      -2.07116991        -6230.899     0.260
   3   3p3/2  1/2  -2   4      -2.00959348         1128.526     0.401
   3   3p1/2  1/2   1   4      -2.07278660         6391.745    -0.400
   3   3p3/2  3/2  -2   3      -2.00806002         3597.894     1.000
                                                     -0.019     0.000

  ---------------------------------------------------------
                                                      7.484
                                      (S)             7.526
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001531

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20260068     -2312158.966    -0.990
   4   1s1/2  1/2  -1   2    -430.20256609      2312159.500     0.990
                                                      0.534    -0.000

   4   2s1/2 -1/2  -1   7     -48.04948548      -209100.821    -0.998
   4   2s1/2  1/2  -1   3     -48.04645974       209117.558     0.998
                                                     16.737    -0.000

   4   2p3/2 -3/2  -2   9     -40.10379253       -35185.117    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299815       -11765.944    -0.329
   4   2p1/2 -1/2   1   5     -40.73581083       -61847.422     0.328
   4   2p3/2  1/2  -2   3     -40.10220570        11692.149     0.336
   4   2p1/2  1/2   1   3     -40.73658594        61918.350    -0.335
   4   2p3/2  3/2  -2   3     -40.10141519        35187.942     0.998
                                                     -0.042    -0.000

   4   3s1/2 -1/2  -1  11      -4.49121186       -29941.586    -1.000
   4   3s1/2  1/2  -1   3      -4.48408684        29934.493     1.000
                                                     -7.093     0.000

   4   3p3/2 -3/2  -2  14      -2.38422222        -4284.720    -1.000
   4   3p3/2 -1/2  -2   4      -2.38176727        -1551.653    -0.249
   4   3p1/2 -1/2   1   5      -2.45643494        -7437.027     0.249
   4   3p3/2  1/2  -2   4      -2.37946462         1332.997     0.410
   4   3p1/2  1/2   1   4      -2.45874780         7657.275    -0.410
   4   3p3/2  3/2  -2   3      -2.37728906         4283.124     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                     10.132
                                      (S)            10.178
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000873

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65217720     -1761353.511    -0.992
   5   1s1/2  1/2  -1   2    -355.65216018      1761353.582     0.992
                                                      0.071    -0.000

   5   2s1/2 -1/2  -1   8     -38.16522440      -154128.619    -0.999
   5   2s1/2  1/2  -1   2     -38.16521736       154128.573     0.999
                                                     -0.046     0.000

   5   2p3/2 -3/2  -2  10     -31.29781904       -25845.807    -0.998
   5   2p3/2 -1/2  -2   3     -31.29781483        -8615.484    -0.333
   5   2p1/2 -1/2   1   5     -31.72079807       -45066.689     0.332
   5   2p3/2  1/2  -2   3     -31.29781062         8615.050     0.333
   5   2p1/2  1/2   1   3     -31.72080236        45067.134    -0.332
   5   2p3/2  3/2  -2   2     -31.29780640        25845.796     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39519831       -21263.328    -1.000
   5   3s1/2  1/2  -1   3      -3.39516561        21263.441     1.000
                                                      0.114    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106792        -2976.093    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105352         -992.784    -0.332
   5   3p1/2 -1/2   1   5      -1.70933330        -5203.016     0.332
   5   3p3/2  1/2  -2   3      -1.66103912          991.296     0.334
   5   3p1/2  1/2   1   3      -1.70934743         5204.456    -0.334
   5   3p3/2  3/2  -2   3      -1.66102473         2976.140     1.000
                                                     -0.002     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000210

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973792     -2023733.880    -0.991
   6   1s1/2  1/2  -1   2    -392.05972949      2023733.876     0.991
                                                     -0.004     0.000

   6   2s1/2 -1/2  -1   7     -43.01550377      -180159.239    -0.998
   6   2s1/2  1/2  -1   3     -43.01584937       180157.302     0.998
                                                     -1.937     0.000

   6   2p3/2 -3/2  -2   9     -35.61952834       -30276.159    -0.998
   6   2p3/2 -1/2  -2   3     -35.61961764       -10087.646    -0.333
   6   2p1/2 -1/2   1   5     -36.13999579       -53017.464     0.332
   6   2p3/2  1/2  -2   3     -35.61970696        10096.356     0.332
   6   2p1/2  1/2   1   3     -36.13990842        53009.089    -0.331
   6   2p3/2  3/2  -2   3     -35.61979632        30275.829     0.998
                                                      0.005     0.000

   6   3s1/2 -1/2  -1  10      -3.95723116       -25418.705    -1.000
   6   3s1/2  1/2  -1   3      -3.95811169        25419.379     1.000
                                                      0.674    -0.000

   6   3p3/2 -3/2  -2  14      -2.03817335        -3606.720    -1.000
   6   3p3/2 -1/2  -2   4      -2.03845530        -1188.499    -0.345
   6   3p1/2 -1/2   1   5      -2.10033022        -6348.865     0.345
   6   3p3/2  1/2  -2   3      -2.03873986         1216.608     0.321
   6   3p1/2  1/2   1   3      -2.10004457         6320.580    -0.321
   6   3p3/2  3/2  -2   3      -2.03902709         3606.897     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -1.260
                                      (S)            -1.266
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000130

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22237085     -2312164.250    -0.990
   7   1s1/2  1/2  -1   2    -430.22242585      2312162.496     0.990
                                                     -1.754     0.000

   7   2s1/2 -1/2  -1   7     -48.06097930      -209140.638    -0.998
   7   2s1/2  1/2  -1   3     -48.07165669       209081.230     0.998
                                                    -59.408     0.000

   7   2p3/2 -3/2  -2   9     -40.11687152       -35192.025    -0.998
   7   2p3/2 -1/2  -2   4     -40.11963610       -11601.685    -0.344
   7   2p1/2 -1/2   1   5     -40.75604415       -62006.161     0.343
   7   2p3/2  1/2  -2   3     -40.12242433        11861.360     0.321
   7   2p1/2  1/2   1   3     -40.75331758        61756.672    -0.320
   7   2p3/2  3/2  -2   3     -40.12523684        35181.991     0.998
                                                      0.152     0.000

   7   3s1/2 -1/2  -1  11      -4.49191712       -29940.633    -1.000
   7   3s1/2  1/2  -1   3      -4.51694705        29966.449     1.000
                                                     25.816    -0.000

   7   3p3/2 -3/2  -2  14      -2.38451023        -4285.282    -1.000
   7   3p3/2 -1/2  -2   4      -2.39109138        -1201.765    -0.568
   7   3p1/2 -1/2   1   5      -2.47906541        -7799.276     0.568
   7   3p3/2  1/2  -2   4      -2.39885535         1992.558     0.017
   7   3p1/2  1/2   1   4      -2.47126426         7002.645    -0.017
   7   3p3/2  3/2  -2   3      -2.40883559         4291.121     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -35.193
                                      (S)           -35.347
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002160


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360290262
                  INT       -0.0360290262     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001274076
                  INT       -0.0001274076     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000200558
                  INT        0.0000200558     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038039225
                  INT       -0.0038039225     RAT   1.0000000000
 IT   2  spin     DNS       -0.0063104262
                  INT       -0.0063104262     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000004258
                  INT       -0.0000004258     RAT   1.0000000000
 IT   3  charge   DNS        0.0116240360
                  INT        0.0116240360     RAT   1.0000000000
 IT   3  spin     DNS       -0.0081030704
                  INT       -0.0081030704     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001446986
                  INT        0.0001446986     RAT   1.0000000000
 IT   4  charge   DNS        0.0119947249
                  INT        0.0119947249     RAT   1.0000000000
 IT   4  spin     DNS       -0.0060674696
                  INT       -0.0060674696     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000020787
                  INT       -0.0000020787     RAT   1.0000000000
 IT   5  charge   DNS       -0.0631899886
                  INT       -0.0631899886     RAT   1.0000000000
 IT   5  spin     DNS       -0.0014542440
                  INT       -0.0014542440     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000539004
                  INT       -0.0000539004     RAT   1.0000000000
 IT   6  charge   DNS       -0.0676925906
                  INT       -0.0676925906     RAT   1.0000000000
 IT   6  spin     DNS        0.0002218149
                  INT        0.0002218149     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0003102756
                  INT       -0.0003102756     RAT   1.0000000000
 IT   7  charge   DNS       -0.0588583029
                  INT       -0.0588583029     RAT   1.0000000000
 IT   7  spin     DNS        0.0113227245
                  INT        0.0113227245     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0014506338
                  INT       -0.0014506338     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200056029
 <SCF>:     TOTDOSEF    25.4128304895  TOTDOSEFX   25.4128304895

 <CHRDNS>:  TOTNOS       9.0200056029  DQ           0.0000056029
 <CHRDNS>:  TOTDOS      25.4128304895  TOTDOSX     25.4128304895


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000560 els.
 E_F CORRECTION     -0.00000022
 NEW FERMI ENERGY    0.70181104


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0831   1.0528    0.0058  -0.0008  -0.00000  0.00000    -2.50 s     -0.01
  p    1.2491   1.5300    0.0832  -0.0013   0.00089 -0.00004    -0.01 ns     0.00
  d    1.3161   0.3135    0.1096   0.0019  -0.00169 -0.00000    -0.02 cor   -0.01
  f    0.3629   0.0597    0.0245   0.0012  -0.00033  0.00003   -0.02
 sum   3.0112   2.9559    0.2230   0.0009  -0.00112 -0.00001    -2.54 v+c   -2.55
 E_band         1.28351315 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1062   0.5623    0.0060  -0.0010  -0.00000  0.00000    -5.56 s      3.25
  p    1.9625   0.6503    0.0522  -0.0020  -0.00045 -0.00008    -0.08 ns    -0.03
  d   16.4218   2.6146   -1.3593  -0.0350   0.09453 -0.00014     0.07 cor    3.23
  f    0.3546   0.0667    0.0229   0.0010  -0.00010  0.00004   -0.01
 sum  18.8452   3.8939   -1.2782  -0.0370   0.09398 -0.00019    -5.59 v+c   -2.36
 E_band         2.24087242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1027   0.6067    0.0061  -0.0015  -0.00000  0.00000    -8.44 s      7.53
  p    1.8123   0.7175    0.0648  -0.0027  -0.00026 -0.00007    -0.05 ns    -0.04
  d   13.8840   3.5962   -0.1151  -0.0816   0.01923  0.00122     0.62 cor    7.48
  f    0.3444   0.0635    0.0225   0.0010  -0.00010  0.00004   -0.01
 sum  16.1433   4.9839   -0.0218  -0.0848   0.01887  0.00118    -7.89 v+c   -0.40
 E_band         2.88509098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6418    0.0061  -0.0017  -0.00000  0.00000    -9.88 s     10.18
  p    1.7562   0.7619    0.0696  -0.0030  -0.00018 -0.00006    -0.03 ns    -0.05
  d   11.6686   4.5953    0.5691  -0.1090  -0.00437  0.00097     0.82 cor   10.13
  f    0.3332   0.0606    0.0221   0.0010  -0.00008  0.00003   -0.01
 sum  13.8600   6.0596    0.6670  -0.1127  -0.00463  0.00094    -9.10 v+c    1.03
 E_band         3.50645142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5483    0.0187  -0.0002  -0.00000  0.00000    -0.80 s      0.14
  p    1.4005   0.7388    0.0670  -0.0021  -0.00145  0.00000     0.02 ns    -0.00
  d    9.9837   2.5881    0.6784  -0.0015  -0.03129 -0.00014    -0.02 cor    0.14
  f    0.2867   0.0697    0.0082  -0.0006   0.00013 -0.00001    0.01
 sum  11.8565   3.9449    0.7723  -0.0044  -0.03261 -0.00014    -0.80 v+c   -0.66
 E_band         2.14768799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0194  -0.0000  -0.00000 -0.00000     0.41 s     -1.27
  p    1.3525   0.7949    0.0692  -0.0017  -0.00143  0.00000     0.01 ns     0.01
  d   15.6746   3.5845    1.1901   0.0201  -0.03875 -0.00103    -0.37 cor   -1.26
  f    0.2750   0.0666    0.0077  -0.0006   0.00013 -0.00001    0.01
 sum  17.4932   5.0345    1.2864   0.0178  -0.04006 -0.00104     0.07 v+c   -1.19
 E_band         2.78754223 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0201   0.0034  -0.00000 -0.00000    19.81 s    -35.35
  p    1.3516   0.8249    0.0678   0.0034  -0.00139 -0.00004    -0.08 ns     0.15
  d   22.5354   4.6093    2.6405   0.3677   0.12056 -0.00647    -4.08 cor  -35.19
  f    0.2639   0.0637    0.0076  -0.0005   0.00012 -0.00001   -0.01
 sum  24.3493   6.1142    2.7360   0.3740   0.11929 -0.00651    15.64 v+c  -19.55
 E_band         3.43987233 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4128   9.0200             0.0405           -0.00139
 E_band         4.88224528 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955929527737068     
 <SCF>:   QEL    21.893853229343033     
 <SCF>:   QEL    22.983904861384829     
 <SCF>:   QEL    24.059610419607978     
 <SCF>:   QEL    21.944851966893467     
 <SCF>:   QEL    23.034498244002652     
 <SCF>:   QEL    24.114158191898614     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95593  -0.04407   0.00000    1  -0.01069   0.00749
       2   721  22  21.89385  -0.10615   0.00000    1  -0.01069   0.00749
       3   721  23  22.98390  -0.01610  -0.00000    1  -0.01069   0.00749
       4   721  24  24.05961   0.05961  -0.00000    1  -0.01069   0.00749
       5   721  22  21.94485  -0.05515  -0.00000    2   0.01069  -0.00749
       6   721  23  23.03450   0.03450  -0.00000    2   0.01069  -0.00749
       7   721  24  24.11416   0.11416  -0.00000    2   0.01069  -0.00749

     total energy       -3094.24298585

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751083
 *******************************************************************************

     rms-error for type  1:  V =  1.8376D-04     B =  1.3473D-04
     rms-error for type  2:  V =  1.7419D-04     B =  2.7005D-04
     rms-error for type  3:  V =  2.2282D-04     B =  8.3518D-04
     rms-error for type  4:  V =  1.3450D-04     B =  1.0644D-03
     rms-error for type  5:  V =  1.9863D-04     B =  3.1274D-04
     rms-error for type  6:  V =  5.8137D-05     B =  1.2184D-03
     rms-error for type  7:  V =  6.8469D-04     B =  1.9969D-03
     iter.  57     average:  V =  6.8469D-04     B =  1.9969D-03

     execution time for last iteration        14.712 sec


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


 *******************************************************************************
  57 ERR 0.685E-03 0.200E-02 EF  0.70181 -0.00000 D  25.413 M   0.0405  -0.0014
     ETOT      -3094.24298585    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386447     2     2    core     -
          Al     1  13   2  s  1/2      -6.750932     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613386     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123353     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679277
          Ti     2  22   2  p  3/2     -31.256272     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361493     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677922
          Ti     2  22   3  p  3/2      -1.629852     6    18    core     -

          V      3  23   1  s  1/2    -392.025593     2     2    core     -
          V      3  23   2  s  1/2     -42.980626     2     4    core     -
          V      3  23   2  p  1/2     -36.105024
          V      3  23   2  p  3/2     -35.584729     6    10    core     -
          V      3  23   3  s  1/2      -3.927867     2    12    core     -
          V      3  23   3  p  1/2      -2.071899
          V      3  23   3  p  3/2      -2.010490     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202693     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736240
          Cr     4  24   2  p  3/2     -40.102646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487657     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457459
          Cr     4  24   3  p  3/2      -2.380763     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652191     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165221     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720802
          Ti     5  22   2  p  3/2     -31.297814     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395186     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709345
          Ti     5  22   3  p  3/2      -1.661051     6    18    core     -

          V      6  23   1  s  1/2    -392.059764     2     2    core     -
          V      6  23   2  s  1/2     -43.015681     2     4    core     -
          V      6  23   2  p  1/2     -36.139959
          V      6  23   2  p  3/2     -35.619669     6    10    core     -
          V      6  23   3  s  1/2      -3.957678     2    12    core     -
          V      6  23   3  p  1/2      -2.100192
          V      6  23   3  p  3/2      -2.038608     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222578     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066441     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754787
          Cr     7  24   2  p  3/2     -40.121183     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504504     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473533
          Cr     7  24   3  p  3/2      -2.396740     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38646029      -345271.068    -0.997
   1   1s1/2  1/2  -1   2    -109.38643390       345271.087     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75094539       -23335.451    -1.000
   1   2s1/2  1/2  -1   3      -6.75091822        23335.426     1.000
                                                     -0.025     0.000

   1   2p3/2 -3/2  -2  18      -3.96167272        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96166206        -1182.140    -0.332
   1   2p1/2 -1/2   1   5      -3.99396981        -6003.547     0.332
   1   2p3/2  1/2  -2   3      -3.96165141         1180.185     0.334
   1   2p1/2  1/2   1   3      -3.99398048         6005.503    -0.334
   1   2p3/2  3/2  -2   3      -3.96164076         3543.482     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    -355.61339370     -1761356.162    -0.992
   2   1s1/2  1/2  -1   2    -355.61337902      1761356.255     0.992
                                                      0.094    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366616      -154129.025    -0.999
   2   2s1/2  1/2  -1   3     -38.12304078       154132.377     0.999
                                                      3.351    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652162       -25846.397    -0.998
   2   2p3/2 -1/2  -2   3     -31.25635491        -8624.101    -0.332
   2   2p1/2 -1/2   1   5     -31.67919496       -45060.221     0.331
   2   2p3/2  1/2  -2   3     -31.25618832         8607.049     0.334
   2   2p1/2  1/2   1   3     -31.67935838        45076.700    -0.333
   2   2p3/2  3/2  -2   3     -31.25602187        25846.965     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36241650       -21216.402    -1.000
   2   3s1/2  1/2  -1   3      -3.36056926        21216.013     1.000
                                                     -0.390     0.000

   2   3p3/2 -3/2  -2  14      -1.63076768        -2965.172    -1.000
   2   3p3/2 -1/2  -2   4      -1.63014180        -1021.846    -0.299
   2   3p1/2 -1/2   1   5      -1.67763176        -5151.488     0.299
   2   3p3/2  1/2  -2   4      -1.62953201          958.408     0.366
   2   3p1/2  1/2   1   4      -1.67824231         5215.016    -0.366
   2   3p3/2  3/2  -2   3      -1.62893713         2965.065     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      3.032
                                      (S)             3.055
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001536

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02560291     -2023733.479    -0.991
   3   1s1/2  1/2  -1   2    -392.02558299      2023733.748     0.991
                                                      0.269    -0.000

   3   2s1/2 -1/2  -1   7     -42.98150813      -180153.687    -0.998
   3   2s1/2  1/2  -1   3     -42.97974313       180163.340     0.998
                                                      9.653    -0.000

   3   2p3/2 -3/2  -2   9     -35.58542584       -30275.425    -0.998
   3   2p3/2 -1/2  -2   3     -35.58496047       -10114.823    -0.330
   3   2p1/2 -1/2   1   5     -36.10479735       -52991.814     0.329
   3   2p3/2  1/2  -2   3     -35.58449591        10069.516     0.335
   3   2p1/2  1/2   1   3     -36.10525234        53035.468    -0.334
   3   2p3/2  3/2  -2   3     -35.58403216        30277.058     0.998
                                                     -0.021    -0.000

   3   3s1/2 -1/2  -1  10      -3.93016604       -25385.687    -1.000
   3   3s1/2  1/2  -1   3      -3.92556895        25382.754     1.000
                                                     -2.933     0.000

   3   3p3/2 -3/2  -2  14      -2.01274162        -3598.612    -1.000
   3   3p3/2 -1/2  -2   4      -2.01116548        -1281.637    -0.266
   3   3p1/2 -1/2   1   5      -2.07122139        -6237.946     0.266
   3   3p3/2  1/2  -2   4      -2.00966822         1133.020     0.396
   3   3p1/2  1/2   1   4      -2.07272301         6387.234    -0.396
   3   3p3/2  3/2  -2   3      -2.00823907         3597.925     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      6.951
                                      (S)             6.989
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001423

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20270897     -2312159.101    -0.990
   4   1s1/2  1/2  -1   2    -430.20267623      2312159.593     0.990
                                                      0.492    -0.000

   4   2s1/2 -1/2  -1   7     -48.04939325      -209101.672    -0.998
   4   2s1/2  1/2  -1   3     -48.04661999       209117.003     0.998
                                                     15.332    -0.000

   4   2p3/2 -3/2  -2   9     -40.10373603       -35185.270    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300793       -11762.851    -0.330
   4   2p1/2 -1/2   1   5     -40.73588595       -61850.467     0.329
   4   2p3/2  1/2  -2   3     -40.10228148        11695.200     0.336
   4   2p1/2  1/2   1   3     -40.73659653        61915.491    -0.335
   4   2p3/2  3/2  -2   3     -40.10155664        35187.858     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49092254       -29941.271    -1.000
   4   3s1/2  1/2  -1   3      -4.48439069        29934.790     1.000
                                                     -6.481     0.000

   4   3p3/2 -3/2  -2  14      -2.38394147        -4284.651    -1.000
   4   3p3/2 -1/2  -2   4      -2.38170191        -1540.229    -0.256
   4   3p1/2 -1/2   1   5      -2.45651577        -7448.519     0.256
   4   3p3/2  1/2  -2   4      -2.37958952         1339.862     0.404
   4   3p1/2  1/2   1   4      -2.45863750         7650.340    -0.404
   4   3p3/2  3/2  -2   3      -2.37758484         4283.193     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.301
                                      (S)             9.343
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000803

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219886     -1761353.557    -0.992
   5   1s1/2  1/2  -1   2    -355.65218268      1761353.623     0.992
                                                      0.066    -0.000

   5   2s1/2 -1/2  -1   8     -38.16522328      -154128.654    -0.999
   5   2s1/2  1/2  -1   2     -38.16521793       154128.602     0.999
                                                     -0.052     0.000

   5   2p3/2 -3/2  -2  10     -31.29781987       -25845.815    -0.998
   5   2p3/2 -1/2  -2   3     -31.29781623        -8615.458    -0.333
   5   2p1/2 -1/2   1   5     -31.72080017       -45066.732     0.332
   5   2p3/2  1/2  -2   3     -31.29781258         8615.082     0.333
   5   2p1/2  1/2   1   3     -31.72080390        45067.119    -0.332
   5   2p3/2  3/2  -2   2     -31.29780893        25845.804     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39519871       -21263.300    -1.000
   5   3s1/2  1/2  -1   3      -3.39517237        21263.406     1.000
                                                      0.106    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106863        -2976.089    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105660         -992.659    -0.333
   5   3p1/2 -1/2   1   5      -1.70933865        -5203.128     0.332
   5   3p3/2  1/2  -2   3      -1.66104457          991.416     0.334
   5   3p1/2  1/2   1   3      -1.70935043         5204.325    -0.334
   5   3p3/2  3/2  -2   3      -1.66103255         2976.133     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.119
                                      (S)             0.120
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000192

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05976788     -2023733.927    -0.991
   6   1s1/2  1/2  -1   2    -392.05975995      2023733.931     0.991
                                                      0.004     0.000

   6   2s1/2 -1/2  -1   7     -43.01555012      -180159.046    -0.998
   6   2s1/2  1/2  -1   3     -43.01581125       180157.579     0.998
                                                     -1.468     0.000

   6   2p3/2 -3/2  -2   9     -35.61956796       -30276.129    -0.998
   6   2p3/2 -1/2  -2   3     -35.61963522       -10088.723    -0.333
   6   2p1/2 -1/2   1   5     -36.13999174       -53016.448     0.332
   6   2p3/2  1/2  -2   3     -35.61970251        10095.283     0.332
   6   2p1/2  1/2   1   3     -36.13992594        53010.142    -0.331
   6   2p3/2  3/2  -2   3     -35.61976981        30275.879     0.998
                                                      0.003     0.000

   6   3s1/2 -1/2  -1  10      -3.95734639       -25418.744    -1.000
   6   3s1/2  1/2  -1   3      -3.95800941        25419.260     1.000
                                                      0.516    -0.000

   6   3p3/2 -3/2  -2  14      -2.03828677        -3606.732    -1.000
   6   3p3/2 -1/2  -2   4      -2.03849917        -1191.864    -0.342
   6   3p1/2 -1/2   1   5      -2.10030086        -6345.465     0.342
   6   3p3/2  1/2  -2   3      -2.03871304         1212.991     0.324
   6   3p1/2  1/2   1   3      -2.10008613         6324.201    -0.324
   6   3p3/2  3/2  -2   3      -2.03892843         3606.870     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.942
                                      (S)            -0.947
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22255191     -2312164.284    -0.990
   7   1s1/2  1/2  -1   2    -430.22260336      2312162.632     0.990
                                                     -1.652     0.000

   7   2s1/2 -1/2  -1   7     -48.06141127      -209139.043    -0.998
   7   2s1/2  1/2  -1   3     -48.07147121       209083.067     0.998
                                                    -55.976     0.000

   7   2p3/2 -3/2  -2   9     -40.11724315       -35191.762    -0.998
   7   2p3/2 -1/2  -2   4     -40.11984911       -11608.922    -0.343
   7   2p1/2 -1/2   1   5     -40.75609284       -61999.274     0.342
   7   2p3/2  1/2  -2   3     -40.12247608        11853.574     0.322
   7   2p1/2  1/2   1   3     -40.75352398        61764.219    -0.321
   7   2p3/2  3/2  -2   3     -40.12512458        35182.307     0.998
                                                      0.143     0.000

   7   3s1/2 -1/2  -1  11      -4.49271368       -29941.527    -1.000
   7   3s1/2  1/2  -1   3      -4.51629520        29965.861     1.000
                                                     24.334    -0.000

   7   3p3/2 -3/2  -2  14      -2.38528213        -4285.485    -1.000
   7   3p3/2 -1/2  -2   4      -2.39155567        -1207.868    -0.557
   7   3p1/2 -1/2   1   5      -2.47873654        -7793.077     0.557
   7   3p3/2  1/2  -2   4      -2.39890499         1950.593     0.036
   7   3p1/2  1/2   1   4      -2.47135217         7044.849    -0.036
   7   3p3/2  3/2  -2   3      -2.40819952         4290.989     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -33.149
                                      (S)           -33.294
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002049


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360517811
                  INT       -0.0360517811     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001204471
                  INT       -0.0001204471     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000190448
                  INT        0.0000190448     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038054359
                  INT       -0.0038054359     RAT   1.0000000000
 IT   2  spin     DNS       -0.0059324021
                  INT       -0.0059324021     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000016869
                  INT       -0.0000016869     RAT   1.0000000000
 IT   3  charge   DNS        0.0115736333
                  INT        0.0115736333     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075970314
                  INT       -0.0075970314     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001348139
                  INT        0.0001348139     RAT   1.0000000000
 IT   4  charge   DNS        0.0119584902
                  INT        0.0119584902     RAT   1.0000000000
 IT   4  spin     DNS       -0.0057027716
                  INT       -0.0057027716     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000010900
                  INT       -0.0000010900     RAT   1.0000000000
 IT   5  charge   DNS       -0.0632457101
                  INT       -0.0632457101     RAT   1.0000000000
 IT   5  spin     DNS       -0.0013725766
                  INT       -0.0013725766     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000520873
                  INT       -0.0000520873     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677903052
                  INT       -0.0677903052     RAT   1.0000000000
 IT   6  spin     DNS        0.0001751007
                  INT        0.0001751007     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002908876
                  INT       -0.0002908876     RAT   1.0000000000
 IT   7  charge   DNS       -0.0591989734
                  INT       -0.0591989734     RAT   1.0000000000
 IT   7  spin     DNS        0.0106353402
                  INT        0.0106353402     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0013772992
                  INT       -0.0013772992     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0198673065
 <SCF>:     TOTDOSEF    25.4149141331  TOTDOSEFX   25.4149141331

 <CHRDNS>:  TOTNOS       9.0198673065  DQ          -0.0001326935
 <CHRDNS>:  TOTDOS      25.4149141331  TOTDOSX     25.4149141331


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00013269 els.
 E_F CORRECTION      0.00000522
 NEW FERMI ENERGY    0.70181626


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0830   1.0528    0.0054  -0.0008  -0.00000  0.00000    -2.34 s     -0.01
  p    1.2489   1.5300    0.0781  -0.0013   0.00085 -0.00003    -0.01 ns     0.00
  d    1.3167   0.3134    0.1030   0.0018  -0.00160 -0.00000    -0.02 cor   -0.01
  f    0.3632   0.0597    0.0230   0.0011  -0.00031  0.00003   -0.02
 sum   3.0119   2.9559    0.2094   0.0008  -0.00106 -0.00001    -2.38 v+c   -2.38
 E_band         1.28348753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1061   0.5623    0.0057  -0.0010  -0.00000  0.00000    -5.24 s      3.06
  p    1.9609   0.6503    0.0487  -0.0019  -0.00043 -0.00008    -0.08 ns    -0.02
  d   16.3923   2.6145   -1.2709  -0.0329   0.08891 -0.00014     0.07 cor    3.03
  f    0.3548   0.0667    0.0214   0.0009  -0.00009  0.00004   -0.01
 sum  18.8141   3.8938   -1.1951  -0.0348   0.08839 -0.00018    -5.26 v+c   -2.23
 E_band         2.24084568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1025   0.6067    0.0057  -0.0014  -0.00000  0.00000    -7.89 s      6.99
  p    1.8109   0.7175    0.0605  -0.0026  -0.00025 -0.00006    -0.05 ns    -0.04
  d   13.8703   3.5962   -0.1082  -0.0761   0.01861  0.00113     0.58 cor    6.95
  f    0.3446   0.0635    0.0211   0.0009  -0.00009  0.00003   -0.01
 sum  16.1284   4.9839   -0.0209  -0.0792   0.01827  0.00110    -7.37 v+c   -0.42
 E_band         2.88505809 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1019   0.6418    0.0058  -0.0016  -0.00000  0.00000    -9.16 s      9.34
  p    1.7549   0.7619    0.0650  -0.0028  -0.00017 -0.00006    -0.03 ns    -0.04
  d   11.6607   4.5953    0.5292  -0.1007  -0.00336  0.00089     0.76 cor    9.30
  f    0.3335   0.0606    0.0207   0.0009  -0.00007  0.00003   -0.01
 sum  13.8510   6.0596    0.6207  -0.1042  -0.00360  0.00087    -8.44 v+c    0.86
 E_band         3.50643998 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0176  -0.0002  -0.00000  0.00000    -0.76 s      0.12
  p    1.3996   0.7388    0.0626  -0.0019  -0.00137  0.00000     0.02 ns    -0.00
  d    9.9826   2.5881    0.6352  -0.0014  -0.02942 -0.00014    -0.02 cor    0.12
  f    0.2866   0.0697    0.0077  -0.0006   0.00012 -0.00001    0.01
 sum  11.8544   3.9448    0.7230  -0.0042  -0.03068 -0.00014    -0.75 v+c   -0.64
 E_band         2.14765909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0182  -0.0000  -0.00000 -0.00000     0.22 s     -0.95
  p    1.3517   0.7949    0.0647  -0.0016  -0.00135  0.00000     0.01 ns     0.01
  d   15.6768   3.5845    1.1093   0.0170  -0.03638 -0.00094    -0.33 cor   -0.94
  f    0.2750   0.0666    0.0071  -0.0006   0.00011 -0.00001    0.01
 sum  17.4946   5.0345    1.1994   0.0148  -0.03761 -0.00094    -0.09 v+c   -1.03
 E_band         2.78750989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0189   0.0032  -0.00000 -0.00000    18.64 s    -33.29
  p    1.3508   0.8249    0.0633   0.0032  -0.00131 -0.00003    -0.08 ns     0.14
  d   22.5730   4.6094    2.4933   0.3463   0.11327 -0.00612    -3.85 cor  -33.15
  f    0.2638   0.0637    0.0071  -0.0004   0.00011 -0.00001   -0.01
 sum  24.3861   6.1143    2.5826   0.3522   0.11207 -0.00615    14.70 v+c  -18.45
 E_band         3.44003462 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4149   9.0200             0.0382           -0.00131
 E_band         4.88223619 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955912241205843     
 <SCF>:   QEL    21.893788792939677     
 <SCF>:   QEL    22.983880082850121     
 <SCF>:   QEL    24.059598676220851     
 <SCF>:   QEL    21.944834120861945     
 <SCF>:   QEL    23.034499968640333     
 <SCF>:   QEL    24.114271435779152     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95591  -0.04409   0.00000    1  -0.01070   0.00750
       2   721  22  21.89379  -0.10621   0.00000    1  -0.01070   0.00750
       3   721  23  22.98388  -0.01612  -0.00000    1  -0.01070   0.00750
       4   721  24  24.05960   0.05960  -0.00000    1  -0.01070   0.00750
       5   721  22  21.94483  -0.05517   0.00000    2   0.01070  -0.00750
       6   721  23  23.03450   0.03450  -0.00000    2   0.01070  -0.00750
       7   721  24  24.11427   0.11427   0.00000    2   0.01070  -0.00750

     total energy       -3094.24298226

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751085
 *******************************************************************************

     rms-error for type  1:  V =  2.5120D-04     B =  1.2895D-04
     rms-error for type  2:  V =  9.0743D-04     B =  2.8018D-04
     rms-error for type  3:  V =  3.5903D-04     B =  8.4913D-04
     rms-error for type  4:  V =  1.5390D-04     B =  1.0706D-03
     rms-error for type  5:  V =  4.7800D-04     B =  3.4502D-04
     rms-error for type  6:  V =  6.0059D-05     B =  1.2675D-03
     rms-error for type  7:  V =  1.3569D-03     B =  1.8767D-03
     iter.  58     average:  V =  1.3569D-03     B =  1.8767D-03

     execution time for last iteration        14.715 sec


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


 *******************************************************************************
  58 ERR 0.136E-02 0.188E-02 EF  0.70182  0.00001 D  25.415 M   0.0382  -0.0013
     ETOT      -3094.24298226    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386445     2     2    core     -
          Al     1  13   2  s  1/2      -6.750931     2     4    core     -
          Al     1  13   2  p  1/2      -3.993974
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613382     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123349     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679272
          Ti     2  22   2  p  3/2     -31.256268     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361492     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677921
          Ti     2  22   3  p  3/2      -1.629852     6    18    core     -

          V      3  23   1  s  1/2    -392.025595     2     2    core     -
          V      3  23   2  s  1/2     -42.980625     2     4    core     -
          V      3  23   2  p  1/2     -36.105023
          V      3  23   2  p  3/2     -35.584728     6    10    core     -
          V      3  23   3  s  1/2      -3.927866     2    12    core     -
          V      3  23   3  p  1/2      -2.071897
          V      3  23   3  p  3/2      -2.010489     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202695     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736239
          Cr     4  24   2  p  3/2     -40.102646     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487655     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457457
          Cr     4  24   3  p  3/2      -2.380761     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652186     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165217     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720798
          Ti     5  22   2  p  3/2     -31.297810     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395183     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709342
          Ti     5  22   3  p  3/2      -1.661048     6    18    core     -

          V      6  23   1  s  1/2    -392.059762     2     2    core     -
          V      6  23   2  s  1/2     -43.015678     2     4    core     -
          V      6  23   2  p  1/2     -36.139956
          V      6  23   2  p  3/2     -35.619667     6    10    core     -
          V      6  23   3  s  1/2      -3.957676     2    12    core     -
          V      6  23   3  p  1/2      -2.100190
          V      6  23   3  p  3/2      -2.038606     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222567     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066429     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754775
          Cr     7  24   2  p  3/2     -40.121171     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504497     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473526
          Cr     7  24   3  p  3/2      -2.396733     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38645829      -345271.067    -0.997
   1   1s1/2  1/2  -1   2    -109.38643177       345271.086     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75094430       -23335.451    -1.000
   1   2s1/2  1/2  -1   3      -6.75091700        23335.425     1.000
                                                     -0.025     0.000

   1   2p3/2 -3/2  -2  18      -3.96167164        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96166093        -1182.144    -0.332
   1   2p1/2 -1/2   1   5      -3.99396863        -6003.542     0.332
   1   2p3/2  1/2  -2   3      -3.96165023         1180.180     0.334
   1   2p1/2  1/2   1   3      -3.99397934         6005.507    -0.334
   1   2p3/2  3/2  -2   3      -3.96163953         3543.482     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    -355.61338965     -1761356.162    -0.992
   2   1s1/2  1/2  -1   2    -355.61337487      1761356.256     0.992
                                                      0.094    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366472      -154129.009    -0.999
   2   2s1/2  1/2  -1   3     -38.12303418       154132.388     0.999
                                                      3.379    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651961       -25846.394    -0.998
   2   2p3/2 -1/2  -2   3     -31.25635152        -8624.172    -0.332
   2   2p1/2 -1/2   1   5     -31.67919022       -45060.153     0.331
   2   2p3/2  1/2  -2   3     -31.25618357         8606.979     0.334
   2   2p1/2  1/2   1   3     -31.67935498        45076.767    -0.333
   2   2p3/2  3/2  -2   3     -31.25601574        25846.967     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36242331       -21216.395    -1.000
   2   3s1/2  1/2  -1   3      -3.36056082        21216.002     1.000
                                                     -0.393     0.000

   2   3p3/2 -3/2  -2  14      -1.63077472        -2965.170    -1.000
   2   3p3/2 -1/2  -2   4      -1.63014354        -1022.136    -0.298
   2   3p1/2 -1/2   1   5      -1.67762895        -5151.194     0.298
   2   3p3/2  1/2  -2   4      -1.62952872          958.174     0.367
   2   3p1/2  1/2   1   4      -1.67824453         5215.246    -0.367
   2   3p3/2  3/2  -2   3      -1.62892906         2965.063     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      3.057
                                      (S)             3.081
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001549

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02560483     -2023733.481    -0.991
   3   1s1/2  1/2  -1   2    -392.02558479      2023733.753     0.991
                                                      0.271    -0.000

   3   2s1/2 -1/2  -1   7     -42.98151536      -180153.647    -0.998
   3   2s1/2  1/2  -1   3     -42.97973415       180163.389     0.998
                                                      9.742    -0.000

   3   2p3/2 -3/2  -2   9     -35.58543165       -30275.419    -0.998
   3   2p3/2 -1/2  -2   3     -35.58496201       -10115.033    -0.330
   3   2p1/2 -1/2   1   5     -36.10479473       -52991.615     0.329
   3   2p3/2  1/2  -2   3     -35.58449319        10069.310     0.335
   3   2p1/2  1/2   1   3     -36.10525389        53035.668    -0.334
   3   2p3/2  3/2  -2   3     -35.58402520        30277.067     0.998
                                                     -0.022    -0.000

   3   3s1/2 -1/2  -1  10      -3.93018552       -25385.699    -1.000
   3   3s1/2  1/2  -1   3      -3.92554622        25382.739     1.000
                                                     -2.960     0.000

   3   3p3/2 -3/2  -2  14      -2.01276075        -3598.615    -1.000
   3   3p3/2 -1/2  -2   4      -2.01116943        -1282.467    -0.265
   3   3p1/2 -1/2   1   5      -2.07121435        -6237.112     0.265
   3   3p3/2  1/2  -2   4      -2.00965850         1132.480     0.397
   3   3p1/2  1/2   1   4      -2.07272968         6387.776    -0.396
   3   3p3/2  3/2  -2   3      -2.00821688         3597.921     1.000
                                                     -0.018     0.000

  ---------------------------------------------------------
                                                      7.014
                                      (S)             7.053
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001436

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20271185     -2312159.104    -0.990
   4   1s1/2  1/2  -1   2    -430.20267887      2312159.601     0.990
                                                      0.497    -0.000

   4   2s1/2 -1/2  -1   7     -48.04940726      -209101.597    -0.998
   4   2s1/2  1/2  -1   3     -48.04660499       209117.090     0.998
                                                     15.493    -0.000

   4   2p3/2 -3/2  -2   9     -40.10374726       -35185.257    -0.998
   4   2p3/2 -1/2  -2   3     -40.10301155       -11763.208    -0.330
   4   2p1/2 -1/2   1   5     -40.73588216       -61850.126     0.329
   4   2p3/2  1/2  -2   3     -40.10227750        11694.851     0.336
   4   2p1/2  1/2   1   3     -40.73660016        61915.829    -0.335
   4   2p3/2  3/2  -2   3     -40.10154511        35187.873     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49095486       -29941.306    -1.000
   4   3s1/2  1/2  -1   3      -4.48435485        29934.755     1.000
                                                     -6.551     0.000

   4   3p3/2 -3/2  -2  14      -2.38397291        -4284.658    -1.000
   4   3p3/2 -1/2  -2   4      -2.38170870        -1541.531    -0.256
   4   3p1/2 -1/2   1   5      -2.45650554        -7447.209     0.255
   4   3p3/2  1/2  -2   4      -2.37957442         1339.064     0.405
   4   3p1/2  1/2   1   4      -2.45864925         7651.146    -0.404
   4   3p3/2  3/2  -2   3      -2.37755001         4283.185     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      9.396
                                      (S)             9.439
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000811

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219398     -1761353.555    -0.992
   5   1s1/2  1/2  -1   2    -355.65217769      1761353.622     0.992
                                                      0.067    -0.000

   5   2s1/2 -1/2  -1   8     -38.16521926      -154128.652    -0.999
   5   2s1/2  1/2  -1   2     -38.16521391       154128.599     0.999
                                                     -0.053     0.000

   5   2p3/2 -3/2  -2  10     -31.29781577       -25845.814    -0.998
   5   2p3/2 -1/2  -2   3     -31.29781211        -8615.458    -0.333
   5   2p1/2 -1/2   1   5     -31.72079603       -45066.730     0.332
   5   2p3/2  1/2  -2   3     -31.29780844         8615.081     0.333
   5   2p1/2  1/2   1   3     -31.72079977        45067.119    -0.332
   5   2p3/2  3/2  -2   2     -31.29780478        25845.803     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39519636       -21263.296    -1.000
   5   3s1/2  1/2  -1   3      -3.39516990        21263.403     1.000
                                                      0.107    -0.000

   5   3p3/2 -3/2  -2  15      -1.66106644        -2976.088    -1.000
   5   3p3/2 -1/2  -2   3      -1.66105433         -992.663    -0.333
   5   3p1/2 -1/2   1   5      -1.70933630        -5203.123     0.332
   5   3p3/2  1/2  -2   3      -1.66104223          991.412     0.334
   5   3p1/2  1/2   1   3      -1.70934815         5204.328    -0.334
   5   3p3/2  3/2  -2   3      -1.66103014         2976.132     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.121
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000194

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05976554     -2023733.927    -0.991
   6   1s1/2  1/2  -1   2    -392.05975756      2023733.931     0.991
                                                      0.004     0.000

   6   2s1/2 -1/2  -1   7     -43.01554458      -180159.063    -0.998
   6   2s1/2  1/2  -1   3     -43.01581209       180157.560     0.998
                                                     -1.503     0.000

   6   2p3/2 -3/2  -2   9     -35.61956311       -30276.132    -0.998
   6   2p3/2 -1/2  -2   3     -35.61963203       -10088.642    -0.333
   6   2p1/2 -1/2   1   5     -36.13999020       -53016.526     0.332
   6   2p3/2  1/2  -2   3     -35.61970098        10095.364     0.332
   6   2p1/2  1/2   1   3     -36.13992277        53010.064    -0.331
   6   2p3/2  3/2  -2   3     -35.61976994        30275.876     0.998
                                                      0.004     0.000

   6   3s1/2 -1/2  -1  10      -3.95733641       -25418.737    -1.000
   6   3s1/2  1/2  -1   3      -3.95801579        25419.265     1.000
                                                      0.528    -0.000

   6   3p3/2 -3/2  -2  14      -2.03827703        -3606.730    -1.000
   6   3p3/2 -1/2  -2   4      -2.03849467        -1191.610    -0.343
   6   3p1/2 -1/2   1   5      -2.10030183        -6345.720     0.342
   6   3p3/2  1/2  -2   3      -2.03871386         1213.261     0.324
   6   3p1/2  1/2   1   3      -2.10008177         6323.929    -0.323
   6   3p3/2  3/2  -2   3      -2.03893463         3606.872     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.966
                                      (S)            -0.971
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22254121     -2312164.294    -0.990
   7   1s1/2  1/2  -1   2    -430.22259308      2312162.630     0.990
                                                     -1.664     0.000

   7   2s1/2 -1/2  -1   7     -48.06136092      -209139.255    -0.998
   7   2s1/2  1/2  -1   3     -48.07149679       209082.856     0.998
                                                    -56.398     0.000

   7   2p3/2 -3/2  -2   9     -40.11720116       -35191.798    -0.998
   7   2p3/2 -1/2  -2   4     -40.11982663       -11608.033    -0.344
   7   2p1/2 -1/2   1   5     -40.75609062       -62000.129     0.343
   7   2p3/2  1/2  -2   3     -40.12247342        11854.532     0.322
   7   2p1/2  1/2   1   3     -40.75350237        61763.299    -0.321
   7   2p3/2  3/2  -2   3     -40.12514208        35182.272     0.998
                                                      0.144     0.000

   7   3s1/2 -1/2  -1  11      -4.49261717       -29941.412    -1.000
   7   3s1/2  1/2  -1   3      -4.51637679        29965.929     1.000
                                                     24.517    -0.000

   7   3p3/2 -3/2  -2  14      -2.38518874        -4285.460    -1.000
   7   3p3/2 -1/2  -2   4      -2.39150052        -1207.080    -0.558
   7   3p1/2 -1/2   1   5      -2.47877807        -7793.876     0.558
   7   3p3/2  1/2  -2   4      -2.39890115         1955.699     0.034
   7   3p1/2  1/2   1   4      -2.47134214         7039.713    -0.034
   7   3p3/2  3/2  -2   3      -2.40827925         4291.005     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -33.400
                                      (S)           -33.546
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002062


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360513325
                  INT       -0.0360513325     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001206951
                  INT       -0.0001206951     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000191763
                  INT        0.0000191763     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038041596
                  INT       -0.0038041596     RAT   1.0000000000
 IT   2  spin     DNS       -0.0059802972
                  INT       -0.0059802972     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000012953
                  INT       -0.0000012953     RAT   1.0000000000
 IT   3  charge   DNS        0.0115715515
                  INT        0.0115715515     RAT   1.0000000000
 IT   3  spin     DNS       -0.0076563979
                  INT       -0.0076563979     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001359982
                  INT        0.0001359982     RAT   1.0000000000
 IT   4  charge   DNS        0.0119518672
                  INT        0.0119518672     RAT   1.0000000000
 IT   4  spin     DNS       -0.0057448966
                  INT       -0.0057448966     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000011594
                  INT       -0.0000011594     RAT   1.0000000000
 IT   5  charge   DNS       -0.0632458356
                  INT       -0.0632458356     RAT   1.0000000000
 IT   5  spin     DNS       -0.0013807053
                  INT       -0.0013807053     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000524565
                  INT       -0.0000524565     RAT   1.0000000000
 IT   6  charge   DNS       -0.0677876098
                  INT       -0.0677876098     RAT   1.0000000000
 IT   6  spin     DNS        0.0001824772
                  INT        0.0001824772     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002932864
                  INT       -0.0002932864     RAT   1.0000000000
 IT   7  charge   DNS       -0.0591645404
                  INT       -0.0591645404     RAT   1.0000000000
 IT   7  spin     DNS        0.0107249159
                  INT        0.0107249159     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0013866550
                  INT       -0.0013866550     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199999970
 <SCF>:     TOTDOSEF    25.4143852971  TOTDOSEFX   25.4143852971

 <CHRDNS>:  TOTNOS       9.0199999970  DQ          -0.0000000030
 <CHRDNS>:  TOTDOS      25.4143852971  TOTDOSX     25.4143852971


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000000 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70181626


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0830   1.0528    0.0055  -0.0008  -0.00000  0.00000    -2.36 s     -0.01
  p    1.2489   1.5300    0.0787  -0.0013   0.00085 -0.00004    -0.01 ns     0.00
  d    1.3168   0.3134    0.1038   0.0018  -0.00161 -0.00000    -0.02 cor   -0.01
  f    0.3632   0.0597    0.0232   0.0011  -0.00031  0.00003   -0.02
 sum   3.0119   2.9559    0.2111   0.0008  -0.00107 -0.00001    -2.40 v+c   -2.40
 E_band         1.28349215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1061   0.5623    0.0057  -0.0010  -0.00000  0.00000    -5.28 s      3.08
  p    1.9607   0.6503    0.0492  -0.0019  -0.00043 -0.00008    -0.08 ns    -0.02
  d   16.3928   2.6145   -1.2805  -0.0332   0.08957 -0.00014     0.07 cor    3.06
  f    0.3548   0.0667    0.0216   0.0009  -0.00009  0.00004   -0.01
 sum  18.8144   3.8938   -1.2040  -0.0351   0.08904 -0.00018    -5.30 v+c   -2.25
 E_band         2.24084069 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1026   0.6067    0.0057  -0.0014  -0.00000  0.00000    -7.95 s      7.05
  p    1.8108   0.7175    0.0611  -0.0026  -0.00025 -0.00007    -0.05 ns    -0.04
  d   13.8697   3.5962   -0.1084  -0.0767   0.01868  0.00114     0.58 cor    7.01
  f    0.3446   0.0635    0.0213   0.0009  -0.00009  0.00003   -0.01
 sum  16.1276   4.9839   -0.0203  -0.0798   0.01834  0.00111    -7.43 v+c   -0.42
 E_band         2.88505506 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1019   0.6418    0.0058  -0.0016  -0.00000  0.00000    -9.24 s      9.44
  p    1.7548   0.7619    0.0657  -0.0028  -0.00017 -0.00006    -0.03 ns    -0.04
  d   11.6605   4.5953    0.5342  -0.1017  -0.00346  0.00090     0.77 cor    9.40
  f    0.3334   0.0606    0.0209   0.0009  -0.00008  0.00003   -0.01
 sum  13.8506   6.0596    0.6265  -0.1051  -0.00371  0.00087    -8.52 v+c    0.88
 E_band         3.50643406 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0177  -0.0002  -0.00000  0.00000    -0.77 s      0.12
  p    1.3995   0.7388    0.0632  -0.0019  -0.00138  0.00000     0.02 ns    -0.00
  d    9.9828   2.5881    0.6404  -0.0014  -0.02964 -0.00014    -0.02 cor    0.12
  f    0.2866   0.0697    0.0077  -0.0006   0.00012 -0.00001    0.01
 sum  11.8546   3.9448    0.7291  -0.0042  -0.03090 -0.00014    -0.76 v+c   -0.64
 E_band         2.14765717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0183  -0.0000  -0.00000 -0.00000     0.23 s     -0.97
  p    1.3516   0.7949    0.0653  -0.0016  -0.00136  0.00000     0.01 ns     0.01
  d   15.6774   3.5845    1.1187   0.0173  -0.03663 -0.00095    -0.33 cor   -0.97
  f    0.2750   0.0666    0.0072  -0.0006   0.00011 -0.00001    0.01
 sum  17.4951   5.0345    1.2095   0.0151  -0.03787 -0.00095    -0.08 v+c   -1.04
 E_band         2.78751350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6163    0.0191   0.0032  -0.00000 -0.00000    18.78 s    -33.55
  p    1.3508   0.8249    0.0639   0.0032  -0.00132 -0.00003    -0.08 ns     0.15
  d   22.5708   4.6095    2.5112   0.3489   0.11430 -0.00616    -3.88 cor  -33.40
  f    0.2638   0.0637    0.0072  -0.0004   0.00011 -0.00001   -0.01
 sum  24.3838   6.1143    2.6014   0.3549   0.11309 -0.00620    14.82 v+c  -18.59
 E_band         3.44004831 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4144   9.0200             0.0385           -0.00132
 E_band         4.88223947 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955917349327230     
 <SCF>:   QEL    21.893780930424807     
 <SCF>:   QEL    22.983869031861254     
 <SCF>:   QEL    24.059583528073478     
 <SCF>:   QEL    21.944824702663887     
 <SCF>:   QEL    23.034496794044202     
 <SCF>:   QEL    24.114312452303395     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95592  -0.04408   0.00000    1  -0.01071   0.00750
       2   721  22  21.89378  -0.10622  -0.00000    1  -0.01071   0.00750
       3   721  23  22.98387  -0.01613  -0.00000    1  -0.01071   0.00750
       4   721  24  24.05958   0.05958   0.00000    1  -0.01071   0.00750
       5   721  22  21.94482  -0.05518  -0.00000    2   0.01071  -0.00750
       6   721  23  23.03450   0.03450   0.00000    2   0.01071  -0.00750
       7   721  24  24.11431   0.11431  -0.00000    2   0.01071  -0.00750

     total energy       -3094.24298284

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751085
 *******************************************************************************

     rms-error for type  1:  V =  3.1221D-04     B =  1.2959D-04
     rms-error for type  2:  V =  9.2937D-04     B =  2.7767D-04
     rms-error for type  3:  V =  4.4215D-04     B =  8.4729D-04
     rms-error for type  4:  V =  2.6981D-04     B =  1.0704D-03
     rms-error for type  5:  V =  6.5559D-04     B =  3.4331D-04
     rms-error for type  6:  V =  1.4323D-04     B =  1.2710D-03
     rms-error for type  7:  V =  1.8883D-03     B =  1.8912D-03
     iter.  59     average:  V =  1.8883D-03     B =  1.8912D-03

     execution time for last iteration        14.717 sec


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


 *******************************************************************************
  59 ERR 0.189E-02 0.189E-02 EF  0.70182  0.00000 D  25.414 M   0.0385  -0.0013
     ETOT      -3094.24298284    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386449     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993974
          Al     1  13   2  p  3/2      -3.961655     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613389     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123367     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679289
          Ti     2  22   2  p  3/2     -31.256284     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361504     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677932
          Ti     2  22   3  p  3/2      -1.629863     6    18    core     -

          V      3  23   1  s  1/2    -392.025576     2     2    core     -
          V      3  23   2  s  1/2     -42.980625     2     4    core     -
          V      3  23   2  p  1/2     -36.105021
          V      3  23   2  p  3/2     -35.584726     6    10    core     -
          V      3  23   3  s  1/2      -3.927872     2    12    core     -
          V      3  23   3  p  1/2      -2.071903
          V      3  23   3  p  3/2      -2.010495     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202671     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736237
          Cr     4  24   2  p  3/2     -40.102644     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487662     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457464
          Cr     4  24   3  p  3/2      -2.380768     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652203     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165235     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720816
          Ti     5  22   2  p  3/2     -31.297828     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395193     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709352
          Ti     5  22   3  p  3/2      -1.661058     6    18    core     -

          V      6  23   1  s  1/2    -392.059770     2     2    core     -
          V      6  23   2  s  1/2     -43.015690     2     4    core     -
          V      6  23   2  p  1/2     -36.139968
          V      6  23   2  p  3/2     -35.619678     6    10    core     -
          V      6  23   3  s  1/2      -3.957683     2    12    core     -
          V      6  23   3  p  1/2      -2.100197
          V      6  23   3  p  3/2      -2.038612     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222569     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066447     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754791
          Cr     7  24   2  p  3/2     -40.121188     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504508     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473536
          Cr     7  24   3  p  3/2      -2.396743     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38646204      -345271.070    -0.997
   1   1s1/2  1/2  -1   2    -109.38643561       345271.088     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75094357       -23335.453    -1.000
   1   2s1/2  1/2  -1   3      -6.75091632        23335.429     1.000
                                                     -0.025     0.000

   1   2p3/2 -3/2  -2  18      -3.96167122        -3543.484    -1.000
   1   2p3/2 -1/2  -2   4      -3.96166052        -1182.143    -0.332
   1   2p1/2 -1/2   1   5      -3.99396824        -6003.545     0.332
   1   2p3/2  1/2  -2   3      -3.96164983         1180.182     0.334
   1   2p1/2  1/2   1   3      -3.99397895         6005.507    -0.334
   1   2p3/2  3/2  -2   3      -3.96163915         3543.483     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    -355.61339618     -1761356.145    -0.992
   2   1s1/2  1/2  -1   2    -355.61338156      1761356.238     0.992
                                                      0.093    -0.000

   2   2s1/2 -1/2  -1   8     -38.12367661      -154129.027    -0.999
   2   2s1/2  1/2  -1   3     -38.12305726       154132.345     0.999
                                                      3.318    -0.000

   2   2p3/2 -3/2  -2  10     -31.25653162       -25846.395    -0.998
   2   2p3/2 -1/2  -2   3     -31.25636651        -8624.018    -0.332
   2   2p1/2 -1/2   1   5     -31.67920807       -45060.294     0.331
   2   2p3/2  1/2  -2   3     -31.25620152         8607.129     0.334
   2   2p1/2  1/2   1   3     -31.67936992        45076.614    -0.333
   2   2p3/2  3/2  -2   3     -31.25603666        25846.958     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36241892       -21216.421    -1.000
   2   3s1/2  1/2  -1   3      -3.36058977        21216.034     1.000
                                                     -0.387     0.000

   2   3p3/2 -3/2  -2  14      -1.63076934        -2965.176    -1.000
   2   3p3/2 -1/2  -2   4      -1.63014977        -1021.501    -0.299
   2   3p1/2 -1/2   1   5      -1.67764518        -5151.843     0.299
   2   3p3/2  1/2  -2   4      -1.62954596          958.687     0.366
   2   3p1/2  1/2   1   4      -1.67824974         5214.745    -0.366
   2   3p3/2  3/2  -2   3      -1.62895678         2965.070     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      3.001
                                      (S)             3.024
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001520

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02558624     -2023733.456    -0.991
   3   1s1/2  1/2  -1   2    -392.02556641      2023733.723     0.991
                                                      0.267    -0.000

   3   2s1/2 -1/2  -1   7     -42.98150015      -180153.698    -0.998
   3   2s1/2  1/2  -1   3     -42.97974912       180163.273     0.998
                                                      9.576    -0.000

   3   2p3/2 -3/2  -2   9     -35.58541765       -30275.425    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495596       -10114.641    -0.330
   3   2p1/2 -1/2   1   5     -36.10479632       -52991.977     0.329
   3   2p3/2  1/2  -2   3     -35.58449507        10069.691     0.335
   3   2p1/2  1/2   1   3     -36.10524771        53035.285    -0.334
   3   2p3/2  3/2  -2   3     -35.58403498        30277.045     0.998
                                                     -0.021    -0.000

   3   3s1/2 -1/2  -1  10      -3.93015266       -25385.678    -1.000
   3   3s1/2  1/2  -1   3      -3.92559203        25382.769     1.000
                                                     -2.909     0.000

   3   3p3/2 -3/2  -2  14      -2.01272836        -3598.610    -1.000
   3   3p3/2 -1/2  -2   4      -2.01116532        -1280.921    -0.266
   3   3p1/2 -1/2   1   5      -2.07123076        -6238.666     0.266
   3   3p3/2  1/2  -2   4      -2.00967987         1133.487     0.396
   3   3p1/2  1/2   1   4      -2.07272052         6386.765    -0.395
   3   3p3/2  3/2  -2   3      -2.00826151         3597.929     1.000
                                                     -0.017     0.000

  ---------------------------------------------------------
                                                      6.896
                                      (S)             6.934
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001412

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20268703     -2312159.069    -0.990
   4   1s1/2  1/2  -1   2    -430.20265447      2312159.557     0.990
                                                      0.488    -0.000

   4   2s1/2 -1/2  -1   7     -48.04938319      -209101.688    -0.998
   4   2s1/2  1/2  -1   3     -48.04662935       209116.912     0.998
                                                     15.224    -0.000

   4   2p3/2 -3/2  -2   9     -40.10372573       -35185.269    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300274       -11762.609    -0.330
   4   2p1/2 -1/2   1   5     -40.73588555       -61850.680     0.329
   4   2p3/2  1/2  -2   3     -40.10228137        11695.431     0.336
   4   2p1/2  1/2   1   3     -40.73659116        61915.249    -0.335
   4   2p3/2  3/2  -2   3     -40.10156159        35187.839     0.998
                                                     -0.039    -0.000

   4   3s1/2 -1/2  -1  11      -4.49090476       -29941.257    -1.000
   4   3s1/2  1/2  -1   3      -4.48441846        29934.824     1.000
                                                     -6.433     0.000

   4   3p3/2 -3/2  -2  14      -2.38392394        -4284.647    -1.000
   4   3p3/2 -1/2  -2   4      -2.38170082        -1539.361    -0.257
   4   3p1/2 -1/2   1   5      -2.45652611        -7449.396     0.257
   4   3p3/2  1/2  -2   4      -2.37960305         1340.397     0.403
   4   3p1/2  1/2   1   4      -2.45863316         7649.804    -0.403
   4   3p3/2  3/2  -2   3      -2.37761156         4283.200     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      9.237
                                      (S)             9.279
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000798

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65221154     -1761353.553    -0.992
   5   1s1/2  1/2  -1   2    -355.65219541      1761353.619     0.992
                                                      0.066    -0.000

   5   2s1/2 -1/2  -1   8     -38.16523761      -154128.654    -0.999
   5   2s1/2  1/2  -1   2     -38.16523157       154128.606     0.999
                                                     -0.048     0.000

   5   2p3/2 -3/2  -2  10     -31.29783411       -25845.815    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783029        -8615.466    -0.333
   5   2p1/2 -1/2   1   5     -31.72081408       -45066.724     0.332
   5   2p3/2  1/2  -2   3     -31.29782648         8615.073     0.333
   5   2p1/2  1/2   1   3     -31.72081797        45067.128    -0.332
   5   2p3/2  3/2  -2   2     -31.29782266        25845.804     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520748       -21263.318    -1.000
   5   3s1/2  1/2  -1   3      -3.39517924        21263.423     1.000
                                                      0.105    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107682        -2976.093    -1.000
   5   3p3/2 -1/2  -2   3      -1.66106417         -992.692    -0.333
   5   3p1/2 -1/2   1   5      -1.70934567        -5203.102     0.332
   5   3p3/2  1/2  -2   3      -1.66105154          991.386     0.334
   5   3p1/2  1/2   1   3      -1.70935807         5204.363    -0.334
   5   3p3/2  3/2  -2   3      -1.66103890         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.122
                                      (S)             0.123
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000193

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05977357     -2023733.920    -0.991
   6   1s1/2  1/2  -1   2    -392.05976557      2023733.922     0.991
                                                      0.002     0.000

   6   2s1/2 -1/2  -1   7     -43.01555210      -180159.085    -0.998
   6   2s1/2  1/2  -1   3     -43.01582798       180157.535     0.998
                                                     -1.550     0.000

   6   2p3/2 -3/2  -2   9     -35.61957126       -30276.135    -0.998
   6   2p3/2 -1/2  -2   3     -35.61964238       -10088.535    -0.333
   6   2p1/2 -1/2   1   5     -36.14000269       -53016.627     0.332
   6   2p3/2  1/2  -2   3     -35.61971351        10095.471     0.332
   6   2p1/2  1/2   1   3     -36.13993312        53009.959    -0.331
   6   2p3/2  3/2  -2   3     -35.61978467        30275.871     0.998
                                                      0.004     0.000

   6   3s1/2 -1/2  -1  10      -3.95733218       -25418.746    -1.000
   6   3s1/2  1/2  -1   3      -3.95803339        25419.290     1.000
                                                      0.544    -0.000

   6   3p3/2 -3/2  -2  14      -2.03827258        -3606.732    -1.000
   6   3p3/2 -1/2  -2   4      -2.03849723        -1191.270    -0.343
   6   3p1/2 -1/2   1   5      -2.10031179        -6346.069     0.343
   6   3p3/2  1/2  -2   3      -2.03872354         1213.625     0.323
   6   3p1/2  1/2   1   3      -2.10008459         6323.570    -0.323
   6   3p3/2  3/2  -2   3      -2.03895154         3606.877     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.998
                                      (S)            -1.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000093

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22254379     -2312164.254    -0.990
   7   1s1/2  1/2  -1   2    -430.22259484      2312162.613     0.990
                                                     -1.640     0.000

   7   2s1/2 -1/2  -1   7     -48.06145281      -209138.825    -0.998
   7   2s1/2  1/2  -1   3     -48.07144210       209083.242     0.998
                                                    -55.583     0.000

   7   2p3/2 -3/2  -2   9     -40.11727559       -35191.723    -0.998
   7   2p3/2 -1/2  -2   4     -40.11986339       -11609.748    -0.343
   7   2p1/2 -1/2   1   5     -40.75608817       -61998.470     0.342
   7   2p3/2  1/2  -2   3     -40.12247191        11852.682     0.322
   7   2p1/2  1/2   1   3     -40.75353734        61765.066    -0.321
   7   2p3/2  3/2  -2   3     -40.12510166        35182.335     0.998
                                                      0.142     0.000

   7   3s1/2 -1/2  -1  11      -4.49280012       -29941.637    -1.000
   7   3s1/2  1/2  -1   3      -4.51621584        29965.802     1.000
                                                     24.165    -0.000

   7   3p3/2 -3/2  -2  14      -2.38536562        -4285.510    -1.000
   7   3p3/2 -1/2  -2   4      -2.39160344        -1208.611    -0.556
   7   3p1/2 -1/2   1   5      -2.47869453        -7792.325     0.555
   7   3p3/2  1/2  -2   4      -2.39890491         1945.853     0.039
   7   3p1/2  1/2   1   4      -2.47135825         7049.619    -0.038
   7   3p3/2  3/2  -2   3      -2.40812181         4290.976     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -32.915
                                      (S)           -33.059
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00002036


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360570767
                  INT       -0.0360570767     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001201732
                  INT       -0.0001201732     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000189787
                  INT        0.0000189787     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037941034
                  INT       -0.0037941034     RAT   1.0000000000
 IT   2  spin     DNS       -0.0058966032
                  INT       -0.0058966032     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018277
                  INT       -0.0000018277     RAT   1.0000000000
 IT   3  charge   DNS        0.0115637231
                  INT        0.0115637231     RAT   1.0000000000
 IT   3  spin     DNS       -0.0075512457
                  INT       -0.0075512457     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001338236
                  INT        0.0001338236     RAT   1.0000000000
 IT   4  charge   DNS        0.0119420267
                  INT        0.0119420267     RAT   1.0000000000
 IT   4  spin     DNS       -0.0056706796
                  INT       -0.0056706796     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000011656
                  INT       -0.0000011656     RAT   1.0000000000
 IT   5  charge   DNS       -0.0632608736
                  INT       -0.0632608736     RAT   1.0000000000
 IT   5  spin     DNS       -0.0013661530
                  INT       -0.0013661530     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000518882
                  INT       -0.0000518882     RAT   1.0000000000
 IT   6  charge   DNS       -0.0678123608
                  INT       -0.0678123608     RAT   1.0000000000
 IT   6  spin     DNS        0.0001752547
                  INT        0.0001752547     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002902157
                  INT       -0.0002902157     RAT   1.0000000000
 IT   7  charge   DNS       -0.0592511417
                  INT       -0.0592511417     RAT   1.0000000000
 IT   7  spin     DNS        0.0105628223
                  INT        0.0105628223     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0013704335
                  INT       -0.0013704335     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200252329
 <SCF>:     TOTDOSEF    25.4137294137  TOTDOSEFX   25.4137294137

 <CHRDNS>:  TOTNOS       9.0200252329  DQ           0.0000252329
 <CHRDNS>:  TOTDOS      25.4137294137  TOTDOSX     25.4137294137


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002523 els.
 E_F CORRECTION     -0.00000099
 NEW FERMI ENERGY    0.70181527


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0830   1.0527    0.0054  -0.0008  -0.00000  0.00000    -2.33 s     -0.01
  p    1.2488   1.5300    0.0776  -0.0013   0.00084 -0.00003    -0.01 ns     0.00
  d    1.3169   0.3134    0.1024   0.0018  -0.00159 -0.00000    -0.02 cor   -0.01
  f    0.3632   0.0597    0.0229   0.0011  -0.00031  0.00003   -0.02
 sum   3.0119   2.9559    0.2082   0.0008  -0.00105 -0.00001    -2.37 v+c   -2.38
 E_band         1.28347746 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1061   0.5623    0.0056  -0.0010  -0.00000  0.00000    -5.20 s      3.02
  p    1.9602   0.6503    0.0483  -0.0019  -0.00043 -0.00008    -0.08 ns    -0.02
  d   16.3854   2.6147   -1.2635  -0.0326   0.08838 -0.00014     0.07 cor    3.00
  f    0.3549   0.0667    0.0213   0.0009  -0.00009  0.00004   -0.01
 sum  18.8065   3.8939   -1.1883  -0.0346   0.08787 -0.00018    -5.23 v+c   -2.23
 E_band         2.24092743 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1025   0.6067    0.0057  -0.0014  -0.00000  0.00000    -7.84 s      6.93
  p    1.8103   0.7175    0.0601  -0.0026  -0.00025 -0.00006    -0.05 ns    -0.04
  d   13.8652   3.5963   -0.1084  -0.0756   0.01854  0.00112     0.57 cor    6.90
  f    0.3446   0.0635    0.0210   0.0009  -0.00009  0.00003   -0.01
 sum  16.1227   4.9839   -0.0217  -0.0786   0.01820  0.00109    -7.32 v+c   -0.43
 E_band         2.88508341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1019   0.6418    0.0057  -0.0016  -0.00000  0.00000    -9.11 s      9.28
  p    1.7544   0.7619    0.0646  -0.0027  -0.00017 -0.00006    -0.03 ns    -0.04
  d   11.6573   4.5953    0.5252  -0.1001  -0.00331  0.00089     0.75 cor    9.24
  f    0.3335   0.0606    0.0206   0.0009  -0.00007  0.00003   -0.01
 sum  13.8471   6.0596    0.6161  -0.1035  -0.00355  0.00086    -8.40 v+c    0.84
 E_band         3.50645693 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0175  -0.0002  -0.00000  0.00000    -0.76 s      0.12
  p    1.3992   0.7388    0.0622  -0.0019  -0.00136  0.00000     0.02 ns    -0.00
  d    9.9824   2.5881    0.6313  -0.0015  -0.02929 -0.00014    -0.02 cor    0.12
  f    0.2866   0.0697    0.0076  -0.0006   0.00011 -0.00001    0.01
 sum  11.8537   3.9449    0.7185  -0.0042  -0.03054 -0.00014    -0.76 v+c   -0.64
 E_band         2.14767293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0181  -0.0000  -0.00000 -0.00000     0.25 s     -1.00
  p    1.3513   0.7949    0.0643  -0.0016  -0.00134  0.00000     0.01 ns     0.01
  d   15.6780   3.5845    1.1045   0.0173  -0.03623 -0.00094    -0.33 cor   -1.00
  f    0.2749   0.0666    0.0071  -0.0006   0.00011 -0.00001    0.01
 sum  17.4953   5.0345    1.1940   0.0151  -0.03746 -0.00095    -0.06 v+c   -1.06
 E_band         2.78750463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6163    0.0188   0.0032  -0.00000 -0.00000    18.50 s    -33.06
  p    1.3505   0.8248    0.0629   0.0031  -0.00131 -0.00003    -0.08 ns     0.14
  d   22.5789   4.6093    2.4796   0.3439   0.11242 -0.00608    -3.82 cor  -32.91
  f    0.2638   0.0637    0.0071  -0.0004   0.00011 -0.00001   -0.01
 sum  24.3916   6.1141    2.5684   0.3498   0.11122 -0.00612    14.59 v+c  -18.33
 E_band         3.43993542 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4137   9.0200             0.0380           -0.00131
 E_band         4.88222471 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955898637864857     
 <SCF>:   QEL    21.893930674156163     
 <SCF>:   QEL    22.983936003215323     
 <SCF>:   QEL    24.059645705852311     
 <SCF>:   QEL    21.944872724458399     
 <SCF>:   QEL    23.034508210927740     
 <SCF>:   QEL    24.114093154473789     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95590  -0.04410  -0.00000    1  -0.01068   0.00748
       2   721  22  21.89393  -0.10607   0.00000    1  -0.01068   0.00748
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01068   0.00748
       4   721  24  24.05965   0.05965  -0.00000    1  -0.01068   0.00748
       5   721  22  21.94487  -0.05513  -0.00000    2   0.01068  -0.00748
       6   721  23  23.03451   0.03451   0.00000    2   0.01068  -0.00748
       7   721  24  24.11409   0.11409   0.00000    2   0.01068  -0.00748

     total energy       -3094.24298203

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751085
 *******************************************************************************

     rms-error for type  1:  V =  2.9749D-04     B =  1.2927D-04
     rms-error for type  2:  V =  5.7341D-04     B =  3.0137D-04
     rms-error for type  3:  V =  1.6873D-04     B =  8.5881D-04
     rms-error for type  4:  V =  2.5440D-04     B =  1.0689D-03
     rms-error for type  5:  V =  2.6011D-04     B =  3.4132D-04
     rms-error for type  6:  V =  3.1419D-04     B =  1.2149D-03
     rms-error for type  7:  V =  7.7193D-04     B =  1.8709D-03
     iter.  60     average:  V =  7.7193D-04     B =  1.8709D-03

     execution time for last iteration        14.703 sec


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


 *******************************************************************************
  60 ERR 0.772E-03 0.187E-02 EF  0.70182 -0.00000 D  25.414 M   0.0380  -0.0013
     ETOT      -3094.24298203    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386464     2     2    core     -
          Al     1  13   2  s  1/2      -6.750950     2     4    core     -
          Al     1  13   2  p  1/2      -3.993992
          Al     1  13   2  p  3/2      -3.961674     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613432     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123374     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679300
          Ti     2  22   2  p  3/2     -31.256295     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361491     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677919
          Ti     2  22   3  p  3/2      -1.629850     6    18    core     -

          V      3  23   1  s  1/2    -392.025630     2     2    core     -
          V      3  23   2  s  1/2     -42.980646     2     4    core     -
          V      3  23   2  p  1/2     -36.105046
          V      3  23   2  p  3/2     -35.584751     6    10    core     -
          V      3  23   3  s  1/2      -3.927876     2    12    core     -
          V      3  23   3  p  1/2      -2.071906
          V      3  23   3  p  3/2      -2.010498     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202747     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048029     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736266
          Cr     4  24   2  p  3/2     -40.102672     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487666     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457468
          Cr     4  24   3  p  3/2      -2.380772     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652217     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165232     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720815
          Ti     5  22   2  p  3/2     -31.297827     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395194     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709353
          Ti     5  22   3  p  3/2      -1.661059     6    18    core     -

          V      6  23   1  s  1/2    -392.059789     2     2    core     -
          V      6  23   2  s  1/2     -43.015691     2     4    core     -
          V      6  23   2  p  1/2     -36.139971
          V      6  23   2  p  3/2     -35.619680     6    10    core     -
          V      6  23   3  s  1/2      -3.957686     2    12    core     -
          V      6  23   3  p  1/2      -2.100201
          V      6  23   3  p  3/2      -2.038616     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222697     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066535     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754884
          Cr     7  24   2  p  3/2     -40.121281     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504560     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473586
          Cr     7  24   3  p  3/2      -2.396792     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647677      -345271.083    -0.997
   1   1s1/2  1/2  -1   2    -109.38645118       345271.102     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096306       -23335.448    -1.000
   1   2s1/2  1/2  -1   3      -6.75093660        23335.425     1.000
                                                     -0.024     0.000

   1   2p3/2 -3/2  -2  18      -3.96168930        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96167890        -1182.115    -0.332
   1   2p1/2 -1/2   1   5      -3.99398691        -6003.571     0.332
   1   2p3/2  1/2  -2   3      -3.96166851         1180.209     0.334
   1   2p1/2  1/2   1   3      -3.99399731         6005.478    -0.334
   1   2p3/2  3/2  -2   3      -3.96165813         3543.482     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    -355.61343888     -1761356.201    -0.992
   2   1s1/2  1/2  -1   2    -355.61342486      1761356.289     0.992
                                                      0.088    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366887      -154129.174    -0.999
   2   2s1/2  1/2  -1   3     -38.12307891       154132.334     0.999
                                                      3.160    -0.000

   2   2p3/2 -3/2  -2  10     -31.25653068       -25846.424    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637340        -8623.622    -0.332
   2   2p1/2 -1/2   1   5     -31.67922296       -45060.709     0.331
   2   2p3/2  1/2  -2   3     -31.25621623         8607.533     0.334
   2   2p1/2  1/2   1   3     -31.67937715        45076.256    -0.333
   2   2p3/2  3/2  -2   3     -31.25605918        25846.960     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36236255       -21216.424    -1.000
   2   3s1/2  1/2  -1   3      -3.36062019        21216.056     1.000
                                                     -0.368     0.000

   2   3p3/2 -3/2  -2  14      -1.63071327        -2965.175    -1.000
   2   3p3/2 -1/2  -2   4      -1.63012378        -1019.851    -0.301
   2   3p1/2 -1/2   1   5      -1.67764504        -5153.499     0.301
   2   3p3/2  1/2  -2   4      -1.62954858          960.020     0.365
   2   3p1/2  1/2   1   4      -1.67822096         5213.415    -0.364
   2   3p3/2  3/2  -2   3      -1.62898667         2965.075     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.858
                                      (S)             2.881
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001449

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02563970     -2023733.515    -0.991
   3   1s1/2  1/2  -1   2    -392.02562061      2023733.768     0.991
                                                      0.253    -0.000

   3   2s1/2 -1/2  -1   7     -42.98147250      -180154.032    -0.998
   3   2s1/2  1/2  -1   3     -42.97981964       180163.069     0.998
                                                      9.036    -0.000

   3   2p3/2 -3/2  -2   9     -35.58540391       -30275.485    -0.998
   3   2p3/2 -1/2  -2   3     -35.58496810       -10113.378    -0.331
   3   2p1/2 -1/2   1   5     -36.10483409       -52993.223     0.330
   3   2p3/2  1/2  -2   3     -35.58453300        10070.944     0.335
   3   2p1/2  1/2   1   3     -36.10526023        53034.109    -0.334
   3   2p3/2  3/2  -2   3     -35.58409862        30277.014     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.93002807       -25385.607    -1.000
   3   3s1/2  1/2  -1   3      -3.92572303        25382.865     1.000
                                                     -2.742     0.000

   3   3p3/2 -3/2  -2  14      -2.01260627        -3598.594    -1.000
   3   3p3/2 -1/2  -2   4      -2.01113477        -1275.932    -0.270
   3   3p1/2 -1/2   1   5      -2.07126748        -6243.680     0.270
   3   3p3/2  1/2  -2   4      -2.00973217         1136.788     0.392
   3   3p1/2  1/2   1   4      -2.07267416         6383.450    -0.392
   3   3p3/2  3/2  -2   3      -2.00838961         3597.951     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.511
                                      (S)             6.547
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001334

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20276237     -2312159.165    -0.990
   4   1s1/2  1/2  -1   2    -430.20273116      2312159.623     0.990
                                                      0.458    -0.000

   4   2s1/2 -1/2  -1   7     -48.04931445      -209102.300    -0.998
   4   2s1/2  1/2  -1   3     -48.04674298       209116.509     0.998
                                                     14.209    -0.000

   4   2p3/2 -3/2  -2   9     -40.10368269       -35185.379    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300757       -11760.376    -0.330
   4   2p1/2 -1/2   1   5     -40.73593761       -61852.877     0.329
   4   2p3/2  1/2  -2   3     -40.10233386        11697.637     0.335
   4   2p1/2  1/2   1   3     -40.73659660        61913.181    -0.334
   4   2p3/2  3/2  -2   3     -40.10166154        35187.778     0.998
                                                     -0.036    -0.000

   4   3s1/2 -1/2  -1  11      -4.49069467       -29941.027    -1.000
   4   3s1/2  1/2  -1   3      -4.48463687        29935.036     1.000
                                                     -5.991     0.000

   4   3p3/2 -3/2  -2  14      -2.38372009        -4284.597    -1.000
   4   3p3/2 -1/2  -2   4      -2.38165116        -1531.250    -0.262
   4   3p1/2 -1/2   1   5      -2.45658488        -7457.555     0.262
   4   3p3/2  1/2  -2   4      -2.37969104         1345.480     0.399
   4   3p1/2  1/2   1   4      -2.45855363         7644.670    -0.399
   4   3p3/2  3/2  -2   3      -2.37782420         4283.249     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.637
                                      (S)             8.676
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000747

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65222443     -1761353.585    -0.992
   5   1s1/2  1/2  -1   2    -355.65220891      1761353.648     0.992
                                                      0.063    -0.000

   5   2s1/2 -1/2  -1   8     -38.16523447      -154128.679    -0.999
   5   2s1/2  1/2  -1   2     -38.16522966       154128.626     0.999
                                                     -0.052     0.000

   5   2p3/2 -3/2  -2  10     -31.29783234       -25845.820    -0.998
   5   2p3/2 -1/2  -2   3     -31.29782893        -8615.447    -0.333
   5   2p1/2 -1/2   1   5     -31.72081322       -45066.754     0.332
   5   2p3/2  1/2  -2   3     -31.29782552         8615.096     0.333
   5   2p1/2  1/2   1   3     -31.72081671        45067.117    -0.332
   5   2p3/2  3/2  -2   2     -31.29782212        25845.809     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520620       -21263.296    -1.000
   5   3s1/2  1/2  -1   3      -3.39518257        21263.395     1.000
                                                      0.100    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107585        -2976.089    -1.000
   5   3p3/2 -1/2  -2   3      -1.66106491         -992.602    -0.333
   5   3p1/2 -1/2   1   5      -1.70934804        -5203.182     0.332
   5   3p3/2  1/2  -2   3      -1.66105399          991.473     0.334
   5   3p1/2  1/2   1   3      -1.70935874         5204.268    -0.334
   5   3p3/2  3/2  -2   3      -1.66104307         2976.131     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000179

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05979250     -2023733.953    -0.991
   6   1s1/2  1/2  -1   2    -392.05978487      2023733.961     0.991
                                                      0.008     0.000

   6   2s1/2 -1/2  -1   7     -43.01558394      -180158.942    -0.998
   6   2s1/2  1/2  -1   3     -43.01579775       180157.736     0.998
                                                     -1.205     0.000

   6   2p3/2 -3/2  -2   9     -35.61959805       -30276.113    -0.998
   6   2p3/2 -1/2  -2   3     -35.61965298       -10089.326    -0.333
   6   2p1/2 -1/2   1   5     -36.13999739       -53015.880     0.332
   6   2p3/2  1/2  -2   3     -35.61970792        10094.683     0.332
   6   2p1/2  1/2   1   2     -36.13994367        53010.732    -0.331
   6   2p3/2  3/2  -2   2     -35.61976287        30275.907     0.998
                                                      0.003     0.000

   6   3s1/2 -1/2  -1  10      -3.95741558       -25418.772    -1.000
   6   3s1/2  1/2  -1   3      -3.95795695        25419.200     1.000
                                                      0.428    -0.000

   6   3p3/2 -3/2  -2  14      -2.03835471        -3606.740    -1.000
   6   3p3/2 -1/2  -2   4      -2.03852809        -1193.761    -0.341
   6   3p1/2 -1/2   1   5      -2.10028916        -6343.552     0.341
   6   3p3/2  1/2  -2   3      -2.03870245         1210.984     0.326
   6   3p1/2  1/2   1   3      -2.10011408         6326.213    -0.325
   6   3p3/2  3/2  -2   3      -2.03887781         3606.857     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.765
                                      (S)            -0.769
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000059

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22267270     -2312164.277    -0.990
   7   1s1/2  1/2  -1   2    -430.22272120      2312162.711     0.990
                                                     -1.567     0.000

   7   2s1/2 -1/2  -1   7     -48.06176368      -209137.671    -0.998
   7   2s1/2  1/2  -1   3     -48.07130699       209084.567     0.998
                                                    -53.104     0.000

   7   2p3/2 -3/2  -2   9     -40.11754279       -35191.533    -0.998
   7   2p3/2 -1/2  -2   4     -40.12001591       -11614.987    -0.343
   7   2p1/2 -1/2   1   5     -40.75612221       -61993.483     0.342
   7   2p3/2  1/2  -2   3     -40.12250794        11847.070     0.322
   7   2p1/2  1/2   1   3     -40.75368529        61770.505    -0.321
   7   2p3/2  3/2  -2   3     -40.12501935        35182.563     0.998
                                                      0.136     0.000

   7   3s1/2 -1/2  -1  11      -4.49337525       -29942.281    -1.000
   7   3s1/2  1/2  -1   3      -4.51574479        29965.375     1.000
                                                     23.095    -0.000

   7   3p3/2 -3/2  -2  14      -2.38592299        -4285.656    -1.000
   7   3p3/2 -1/2  -2   4      -2.39193308        -1213.517    -0.547
   7   3p1/2 -1/2   1   5      -2.47846235        -7787.350     0.547
   7   3p3/2  1/2  -2   4      -2.39893092         1916.259     0.053
   7   3p1/2  1/2   1   4      -2.47143124         7079.386    -0.052
   7   3p3/2  3/2  -2   3      -2.40766221         4290.880     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -31.439
                                      (S)           -31.576
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001954


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360721831
                  INT       -0.0360721831     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001152960
                  INT       -0.0001152960     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000182155
                  INT        0.0000182155     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037983811
                  INT       -0.0037983811     RAT   1.0000000000
 IT   2  spin     DNS       -0.0056206376
                  INT       -0.0056206376     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000027438
                  INT       -0.0000027438     RAT   1.0000000000
 IT   3  charge   DNS        0.0115292371
                  INT        0.0115292371     RAT   1.0000000000
 IT   3  spin     DNS       -0.0071847312
                  INT       -0.0071847312     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001267615
                  INT        0.0001267615     RAT   1.0000000000
 IT   4  charge   DNS        0.0119182269
                  INT        0.0119182269     RAT   1.0000000000
 IT   4  spin     DNS       -0.0054064992
                  INT       -0.0054064992     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003812
                  INT       -0.0000003812     RAT   1.0000000001
 IT   5  charge   DNS       -0.0632977961
                  INT       -0.0632977961     RAT   1.0000000000
 IT   5  spin     DNS       -0.0013072508
                  INT       -0.0013072508     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000504665
                  INT       -0.0000504665     RAT   1.0000000000
 IT   6  charge   DNS       -0.0678769872
                  INT       -0.0678769872     RAT   1.0000000000
 IT   6  spin     DNS        0.0001405998
                  INT        0.0001405998     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002758240
                  INT       -0.0002758240     RAT   1.0000000000
 IT   7  charge   DNS       -0.0594805409
                  INT       -0.0594805409     RAT   1.0000000000
 IT   7  spin     DNS        0.0100631725
                  INT        0.0100631725     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0013156456
                  INT       -0.0013156456     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199089500
 <SCF>:     TOTDOSEF    25.4155908214  TOTDOSEFX   25.4155908214

 <CHRDNS>:  TOTNOS       9.0199089500  DQ          -0.0000910500
 <CHRDNS>:  TOTDOS      25.4155908214  TOTDOSX     25.4155908214


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00009105 els.
 E_F CORRECTION      0.00000358
 NEW FERMI ENERGY    0.70181885


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0830   1.0527    0.0051  -0.0007  -0.00000  0.00000    -2.22 s     -0.00
  p    1.2487   1.5300    0.0738  -0.0012   0.00080 -0.00003    -0.01 ns     0.00
  d    1.3173   0.3134    0.0976   0.0017  -0.00152 -0.00000    -0.02 cor   -0.00
  f    0.3634   0.0597    0.0218   0.0010  -0.00029  0.00002   -0.01
 sum   3.0124   2.9559    0.1983   0.0007  -0.00101 -0.00001    -2.26 v+c   -2.26
 E_band         1.28346084 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1060   0.5623    0.0054  -0.0009  -0.00000  0.00000    -4.97 s      2.88
  p    1.9591   0.6502    0.0457  -0.0018  -0.00041 -0.00007    -0.07 ns    -0.02
  d   16.3658   2.6146   -1.1999  -0.0311   0.08431 -0.00013     0.06 cor    2.86
  f    0.3550   0.0667    0.0203   0.0009  -0.00008  0.00003   -0.01
 sum  18.7860   3.8938   -1.1285  -0.0330   0.08382 -0.00017    -4.99 v+c   -2.13
 E_band         2.24088089 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1025   0.6067    0.0054  -0.0013  -0.00000  0.00000    -7.44 s      6.55
  p    1.8095   0.7175    0.0569  -0.0024  -0.00023 -0.00006    -0.04 ns    -0.04
  d   13.8564   3.5962   -0.1035  -0.0716   0.01807  0.00106     0.54 cor    6.51
  f    0.3448   0.0635    0.0200   0.0009  -0.00008  0.00003   -0.01
 sum  16.1132   4.9839   -0.0212  -0.0745   0.01775  0.00103    -6.95 v+c   -0.44
 E_band         2.88504900 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1018   0.6418    0.0055  -0.0015  -0.00000  0.00000    -8.59 s      8.68
  p    1.7536   0.7619    0.0612  -0.0026  -0.00016 -0.00006    -0.03 ns    -0.04
  d   11.6523   4.5953    0.4962  -0.0941  -0.00260  0.00084     0.71 cor    8.64
  f    0.3336   0.0606    0.0196   0.0009  -0.00007  0.00003   -0.01
 sum  13.8414   6.0596    0.5825  -0.0974  -0.00283  0.00081    -7.92 v+c    0.72
 E_band         3.50643884 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0167  -0.0002  -0.00000  0.00000    -0.73 s      0.11
  p    1.3986   0.7388    0.0589  -0.0018  -0.00130  0.00000     0.02 ns    -0.00
  d    9.9817   2.5881    0.5998  -0.0014  -0.02791 -0.00014    -0.02 cor    0.11
  f    0.2866   0.0697    0.0072  -0.0006   0.00010 -0.00001    0.01
 sum  11.8524   3.9448    0.6826  -0.0040  -0.02911 -0.00014    -0.73 v+c   -0.62
 E_band         2.14764599 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0172  -0.0001  -0.00000 -0.00000     0.11 s     -0.77
  p    1.3508   0.7949    0.0610  -0.0015  -0.00128  0.00000     0.01 ns     0.00
  d   15.6795   3.5845    1.0457   0.0151  -0.03447 -0.00087    -0.30 cor   -0.76
  f    0.2749   0.0666    0.0067  -0.0005   0.00010 -0.00001    0.01
 sum  17.4964   5.0345    1.1306   0.0129  -0.03565 -0.00088    -0.17 v+c   -0.94
 E_band         2.78748017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6163    0.0179   0.0030  -0.00000 -0.00000    17.65 s    -31.58
  p    1.3500   0.8248    0.0597   0.0030  -0.00125 -0.00003    -0.07 ns     0.14
  d   22.6046   4.6094    2.3713   0.3284   0.10719 -0.00582    -3.66 cor  -31.44
  f    0.2637   0.0637    0.0067  -0.0004   0.00010 -0.00001   -0.01
 sum  24.4168   6.1142    2.4556   0.3340   0.10604 -0.00586    13.91 v+c  -17.53
 E_band         3.44008852 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4156   9.0200             0.0364           -0.00125
 E_band         4.88221873 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955889310031418     
 <SCF>:   QEL    21.893838960986198     
 <SCF>:   QEL    22.983898595364387     
 <SCF>:   QEL    24.059619915412057     
 <SCF>:   QEL    21.944847187208243     
 <SCF>:   QEL    23.034504225928778     
 <SCF>:   QEL    24.114242715694800     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95589  -0.04411  -0.00000    1  -0.01071   0.00750
       2   721  22  21.89384  -0.10616  -0.00000    1  -0.01071   0.00750
       3   721  23  22.98390  -0.01610  -0.00000    1  -0.01071   0.00750
       4   721  24  24.05962   0.05962   0.00000    1  -0.01071   0.00750
       5   721  22  21.94485  -0.05515   0.00000    2   0.01071  -0.00750
       6   721  23  23.03450   0.03450  -0.00000    2   0.01071  -0.00750
       7   721  24  24.11424   0.11424   0.00000    2   0.01071  -0.00750

     total energy       -3094.24297956

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751086
 *******************************************************************************

     rms-error for type  1:  V =  2.5715D-04     B =  1.2522D-04
     rms-error for type  2:  V =  4.9421D-04     B =  3.0569D-04
     rms-error for type  3:  V =  1.9293D-04     B =  8.6717D-04
     rms-error for type  4:  V =  1.7809D-04     B =  1.0730D-03
     rms-error for type  5:  V =  2.1415D-04     B =  3.6454D-04
     rms-error for type  6:  V =  1.7605D-04     B =  1.2526D-03
     rms-error for type  7:  V =  5.9624D-04     B =  1.7791D-03
     iter.  61     average:  V =  5.9624D-04     B =  1.7791D-03

     execution time for last iteration        14.704 sec


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


 *******************************************************************************
  61 ERR 0.596E-03 0.178E-02 EF  0.70182  0.00000 D  25.416 M   0.0364  -0.0013
     ETOT      -3094.24297956    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386468     2     2    core     -
          Al     1  13   2  s  1/2      -6.750953     2     4    core     -
          Al     1  13   2  p  1/2      -3.993995
          Al     1  13   2  p  3/2      -3.961677     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613438     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123379     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679305
          Ti     2  22   2  p  3/2     -31.256300     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361492     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677919
          Ti     2  22   3  p  3/2      -1.629850     6    18    core     -

          V      3  23   1  s  1/2    -392.025631     2     2    core     -
          V      3  23   2  s  1/2     -42.980648     2     4    core     -
          V      3  23   2  p  1/2     -36.105049
          V      3  23   2  p  3/2     -35.584753     6    10    core     -
          V      3  23   3  s  1/2      -3.927877     2    12    core     -
          V      3  23   3  p  1/2      -2.071908
          V      3  23   3  p  3/2      -2.010500     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202748     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736268
          Cr     4  24   2  p  3/2     -40.102674     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487668     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457470
          Cr     4  24   3  p  3/2      -2.380774     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652222     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165236     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720819
          Ti     5  22   2  p  3/2     -31.297831     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395197     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709356
          Ti     5  22   3  p  3/2      -1.661062     6    18    core     -

          V      6  23   1  s  1/2    -392.059792     2     2    core     -
          V      6  23   2  s  1/2     -43.015693     2     4    core     -
          V      6  23   2  p  1/2     -36.139973
          V      6  23   2  p  3/2     -35.619683     6    10    core     -
          V      6  23   3  s  1/2      -3.957688     2    12    core     -
          V      6  23   3  p  1/2      -2.100203
          V      6  23   3  p  3/2      -2.038618     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222717     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066555     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754905
          Cr     7  24   2  p  3/2     -40.121301     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504572     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473597
          Cr     7  24   3  p  3/2      -2.396804     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648044      -345271.085    -0.997
   1   1s1/2  1/2  -1   2    -109.38645506       345271.104     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096598       -23335.449    -1.000
   1   2s1/2  1/2  -1   3      -6.75093973        23335.425     1.000
                                                     -0.023     0.000

   1   2p3/2 -3/2  -2  18      -3.96169213        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96168181        -1182.108    -0.332
   1   2p1/2 -1/2   1   5      -3.99398989        -6003.578     0.332
   1   2p3/2  1/2  -2   3      -3.96167149         1180.216     0.334
   1   2p1/2  1/2   1   3      -3.99400022         6005.472    -0.334
   1   2p3/2  3/2  -2   3      -3.96166118         3543.482     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    -355.61344536     -1761356.204    -0.992
   2   1s1/2  1/2  -1   2    -355.61343150      1761356.291     0.992
                                                      0.087    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366926      -154129.202    -0.999
   2   2s1/2  1/2  -1   3     -38.12308775       154132.317     0.999
                                                      3.115    -0.000

   2   2p3/2 -3/2  -2  10     -31.25653218       -25846.429    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637715        -8623.507    -0.332
   2   2p1/2 -1/2   1   5     -31.67922895       -45060.822     0.331
   2   2p3/2  1/2  -2   3     -31.25622223         8607.648     0.334
   2   2p1/2  1/2   1   3     -31.67938093        45076.147    -0.333
   2   2p3/2  3/2  -2   3     -31.25606742        25846.958     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36235026       -21216.431    -1.000
   2   3s1/2  1/2  -1   3      -3.36063292        21216.069     1.000
                                                     -0.363     0.000

   2   3p3/2 -3/2  -2  14      -1.63070077        -2965.177    -1.000
   2   3p3/2 -1/2  -2   4      -1.63011994        -1019.378    -0.301
   2   3p1/2 -1/2   1   5      -1.67764871        -5153.978     0.301
   2   3p3/2  1/2  -2   4      -1.62955298          960.406     0.364
   2   3p1/2  1/2   1   4      -1.67821637         5213.033    -0.364
   2   3p3/2  3/2  -2   3      -1.62899895         2965.078     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.817
                                      (S)             2.839
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001428

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02564068     -2023733.516    -0.991
   3   1s1/2  1/2  -1   2    -392.02562181      2023733.765     0.991
                                                      0.249    -0.000

   3   2s1/2 -1/2  -1   7     -42.98146138      -180154.104    -0.998
   3   2s1/2  1/2  -1   3     -42.97983517       180162.994     0.998
                                                      8.890    -0.000

   3   2p3/2 -3/2  -2   9     -35.58539548       -30275.497    -0.998
   3   2p3/2 -1/2  -2   3     -35.58496670       -10113.034    -0.331
   3   2p1/2 -1/2   1   5     -36.10483956       -52993.554     0.330
   3   2p3/2  1/2  -2   3     -35.58453861        10071.283     0.335
   3   2p1/2  1/2   1   3     -36.10525885        53033.781    -0.334
   3   2p3/2  3/2  -2   3     -35.58411120        30277.001     0.998
                                                     -0.020    -0.000

   3   3s1/2 -1/2  -1  10      -3.92999526       -25385.587    -1.000
   3   3s1/2  1/2  -1   3      -3.92575961        25382.890     1.000
                                                     -2.697     0.000

   3   3p3/2 -3/2  -2  14      -2.01257406        -3598.589    -1.000
   3   3p3/2 -1/2  -2   4      -2.01112734        -1274.586    -0.271
   3   3p1/2 -1/2   1   5      -2.07127848        -6245.033     0.271
   3   3p3/2  1/2  -2   4      -2.00974724         1137.692     0.391
   3   3p1/2  1/2   1   4      -2.07266259         6382.542    -0.391
   3   3p3/2  3/2  -2   3      -2.00842533         3597.957     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      6.406
                                      (S)             6.442
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001313

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20276386     -2312159.168    -0.990
   4   1s1/2  1/2  -1   2    -430.20273304      2312159.618     0.990
                                                      0.450    -0.000

   4   2s1/2 -1/2  -1   7     -48.04929257      -209102.433    -0.998
   4   2s1/2  1/2  -1   3     -48.04676889       209116.376     0.998
                                                     13.944    -0.000

   4   2p3/2 -3/2  -2   9     -40.10366595       -35185.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10300338       -11759.789    -0.330
   4   2p1/2 -1/2   1   5     -40.73594566       -61853.441     0.329
   4   2p3/2  1/2  -2   3     -40.10234216        11698.214     0.335
   4   2p1/2  1/2   1   3     -40.73659244        61912.627    -0.334
   4   2p3/2  3/2  -2   3     -40.10168229        35187.755     0.998
                                                     -0.035    -0.000

   4   3s1/2 -1/2  -1  11      -4.49064062       -29940.970    -1.000
   4   3s1/2  1/2  -1   3      -4.48469509        29935.094     1.000
                                                     -5.875     0.000

   4   3p3/2 -3/2  -2  14      -2.38366753        -4284.584    -1.000
   4   3p3/2 -1/2  -2   4      -2.38163882        -1529.143    -0.264
   4   3p1/2 -1/2   1   5      -2.45660131        -7459.676     0.263
   4   3p3/2  1/2  -2   4      -2.37971480         1346.827     0.398
   4   3p1/2  1/2   1   4      -2.45853381         7643.310    -0.398
   4   3p3/2  3/2  -2   3      -2.37788077         4283.263     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.480
                                      (S)             8.518
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000734

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65222995     -1761353.589    -0.992
   5   1s1/2  1/2  -1   2    -355.65221460      1761353.651     0.992
                                                      0.062    -0.000

   5   2s1/2 -1/2  -1   8     -38.16523816      -154128.682    -0.999
   5   2s1/2  1/2  -1   2     -38.16523338       154128.631     0.999
                                                     -0.052     0.000

   5   2p3/2 -3/2  -2  10     -31.29783619       -25845.821    -0.998
   5   2p3/2 -1/2  -2   3     -31.29783281        -8615.446    -0.333
   5   2p1/2 -1/2   1   5     -31.72081715       -45066.757     0.332
   5   2p3/2  1/2  -2   3     -31.29782944         8615.098     0.333
   5   2p1/2  1/2   1   3     -31.72082061        45067.116    -0.332
   5   2p3/2  3/2  -2   2     -31.29782606        25845.810     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39520840       -21263.298    -1.000
   5   3s1/2  1/2  -1   3      -3.39518509        21263.396     1.000
                                                      0.098    -0.000

   5   3p3/2 -3/2  -2  15      -1.66107791        -2976.090    -1.000
   5   3p3/2 -1/2  -2   3      -1.66106714         -992.594    -0.333
   5   3p1/2 -1/2   1   5      -1.70935042        -5203.190     0.332
   5   3p3/2  1/2  -2   3      -1.66105636          991.481     0.334
   5   3p1/2  1/2   1   3      -1.70936097         5204.261    -0.334
   5   3p3/2  3/2  -2   3      -1.66104560         2976.131     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.107
                                      (S)             0.108
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000177

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05979610     -2023733.955    -0.991
   6   1s1/2  1/2  -1   2    -392.05978855      2023733.964     0.991
                                                      0.009    -0.000

   6   2s1/2 -1/2  -1   7     -43.01559187      -180158.914    -0.998
   6   2s1/2  1/2  -1   3     -43.01579479       180157.769     0.998
                                                     -1.145     0.000

   6   2p3/2 -3/2  -2   9     -35.61960491       -30276.108    -0.998
   6   2p3/2 -1/2  -2   3     -35.61965700       -10089.465    -0.333
   6   2p1/2 -1/2   1   5     -36.13999861       -53015.748     0.332
   6   2p3/2  1/2  -2   3     -35.61970910        10094.545     0.332
   6   2p1/2  1/2   1   2     -36.13994767        53010.867    -0.331
   6   2p3/2  3/2  -2   2     -35.61976121        30275.913     0.998
                                                      0.003     0.000

   6   3s1/2 -1/2  -1  10      -3.95743164       -25418.781    -1.000
   6   3s1/2  1/2  -1   3      -3.95794502        25419.189     1.000
                                                      0.408    -0.000

   6   3p3/2 -3/2  -2  14      -2.03837043        -3606.742    -1.000
   6   3p3/2 -1/2  -2   4      -2.03853482        -1194.199    -0.340
   6   3p1/2 -1/2   1   5      -2.10028658        -6343.111     0.340
   6   3p3/2  1/2  -2   3      -2.03870009         1210.524     0.326
   6   3p1/2  1/2   1   3      -2.10012062         6326.674    -0.326
   6   3p3/2  3/2  -2   3      -2.03886626         3606.854     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.724
                                      (S)            -0.728
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000054

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22269333     -2312164.266    -0.990
   7   1s1/2  1/2  -1   2    -430.22274114      2312162.720     0.990
                                                     -1.546     0.000

   7   2s1/2 -1/2  -1   7     -48.06184637      -209137.329    -0.998
   7   2s1/2  1/2  -1   3     -48.07126487       209084.919     0.998
                                                    -52.410     0.000

   7   2p3/2 -3/2  -2   9     -40.11761206       -35191.475    -0.998
   7   2p3/2 -1/2  -2   4     -40.12005307       -11616.454    -0.343
   7   2p1/2 -1/2   1   5     -40.75612615       -61992.078     0.342
   7   2p3/2  1/2  -2   3     -40.12251251        11845.500     0.322
   7   2p1/2  1/2   1   3     -40.75372111        61772.017    -0.321
   7   2p3/2  3/2  -2   3     -40.12499081        35182.623     0.998
                                                      0.134     0.000

   7   3s1/2 -1/2  -1  11      -4.49353409       -29942.465    -1.000
   7   3s1/2  1/2  -1   3      -4.51561084        29965.260     1.000
                                                     22.795    -0.000

   7   3p3/2 -3/2  -2  14      -2.38607679        -4285.698    -1.000
   7   3p3/2 -1/2  -2   4      -2.39202239        -1214.958    -0.545
   7   3p1/2 -1/2   1   5      -2.47839595        -7785.890     0.545
   7   3p3/2  1/2  -2   4      -2.39893474         1908.074     0.056
   7   3p1/2  1/2   1   4      -2.47145077         7087.620    -0.056
   7   3p3/2  3/2  -2   3      -2.40753141         4290.854     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                    -31.026
                                      (S)           -31.161
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001931


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360781661
                  INT       -0.0360781661     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001138057
                  INT       -0.0001138057     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000180168
                  INT        0.0000180168     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037950340
                  INT       -0.0037950340     RAT   1.0000000000
 IT   2  spin     DNS       -0.0055465064
                  INT       -0.0055465064     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000028729
                  INT       -0.0000028729     RAT   1.0000000000
 IT   3  charge   DNS        0.0115154048
                  INT        0.0115154048     RAT   1.0000000000
 IT   3  spin     DNS       -0.0070850970
                  INT       -0.0070850970     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001248325
                  INT        0.0001248325     RAT   1.0000000000
 IT   4  charge   DNS        0.0119032450
                  INT        0.0119032450     RAT   1.0000000000
 IT   4  spin     DNS       -0.0053343703
                  INT       -0.0053343703     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000002164
                  INT       -0.0000002164     RAT   1.0000000000
 IT   5  charge   DNS       -0.0633136682
                  INT       -0.0633136682     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012907366
                  INT       -0.0012907366     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000501059
                  INT       -0.0000501059     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679021051
                  INT       -0.0679021051     RAT   1.0000000000
 IT   6  spin     DNS        0.0001338305
                  INT        0.0001338305     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002722737
                  INT       -0.0002722737     RAT   1.0000000000
 IT   7  charge   DNS       -0.0595511741
                  INT       -0.0595511741     RAT   1.0000000000
 IT   7  spin     DNS        0.0099276339
                  INT        0.0099276339     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0013007335
                  INT       -0.0013007335     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199804236
 <SCF>:     TOTDOSEF    25.4154486984  TOTDOSEFX   25.4154486984

 <CHRDNS>:  TOTNOS       9.0199804236  DQ          -0.0000195764
 <CHRDNS>:  TOTDOS      25.4154486984  TOTDOSX     25.4154486984


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001958 els.
 E_F CORRECTION      0.00000077
 NEW FERMI ENERGY    0.70181962


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0051  -0.0007  -0.00000  0.00000    -2.19 s     -0.00
  p    1.2486   1.5300    0.0728  -0.0012   0.00080 -0.00003    -0.01 ns     0.00
  d    1.3175   0.3134    0.0963   0.0017  -0.00150 -0.00000    -0.01 cor   -0.00
  f    0.3635   0.0597    0.0215   0.0010  -0.00029  0.00002   -0.01
 sum   3.0126   2.9559    0.1956   0.0007  -0.00100 -0.00001    -2.23 v+c   -2.23
 E_band         1.28345455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1060   0.5623    0.0053  -0.0009  -0.00000  0.00000    -4.90 s      2.84
  p    1.9586   0.6502    0.0450  -0.0018  -0.00040 -0.00007    -0.07 ns    -0.02
  d   16.3581   2.6146   -1.1825  -0.0307   0.08319 -0.00013     0.06 cor    2.82
  f    0.3551   0.0667    0.0200   0.0009  -0.00008  0.00003   -0.01
 sum  18.7778   3.8939   -1.1122  -0.0325   0.08270 -0.00017    -4.93 v+c   -2.11
 E_band         2.24089384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0053  -0.0013  -0.00000  0.00000    -7.33 s      6.44
  p    1.8090   0.7175    0.0561  -0.0024  -0.00023 -0.00006    -0.04 ns    -0.04
  d   13.8519   3.5962   -0.1021  -0.0705   0.01793  0.00105     0.53 cor    6.41
  f    0.3448   0.0635    0.0197   0.0009  -0.00008  0.00003   -0.01
 sum  16.1082   4.9839   -0.0210  -0.0734   0.01761  0.00102    -6.85 v+c   -0.44
 E_band         2.88504934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1018   0.6418    0.0054  -0.0015  -0.00000  0.00000    -8.45 s      8.52
  p    1.7532   0.7619    0.0603  -0.0026  -0.00016 -0.00006    -0.03 ns    -0.04
  d   11.6496   4.5953    0.4885  -0.0925  -0.00243  0.00082     0.70 cor    8.48
  f    0.3337   0.0606    0.0193   0.0008  -0.00007  0.00003   -0.01
 sum  13.8382   6.0596    0.5735  -0.0957  -0.00265  0.00080    -7.80 v+c    0.68
 E_band         3.50643996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0164  -0.0002  -0.00000  0.00000    -0.73 s      0.11
  p    1.3983   0.7388    0.0581  -0.0018  -0.00128  0.00000     0.02 ns    -0.00
  d    9.9815   2.5881    0.5914  -0.0014  -0.02754 -0.00014    -0.02 cor    0.11
  f    0.2865   0.0697    0.0071  -0.0006   0.00010 -0.00001    0.01
 sum  11.8519   3.9449    0.6730  -0.0040  -0.02873 -0.00014    -0.72 v+c   -0.61
 E_band         2.14764397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0170  -0.0001  -0.00000 -0.00000     0.08 s     -0.73
  p    1.3505   0.7949    0.0601  -0.0015  -0.00126  0.00000     0.01 ns     0.00
  d   15.6806   3.5845    1.0304   0.0146  -0.03400 -0.00085    -0.30 cor   -0.72
  f    0.2749   0.0666    0.0066  -0.0005   0.00009 -0.00001    0.01
 sum  17.4971   5.0345    1.1142   0.0125  -0.03517 -0.00086    -0.19 v+c   -0.92
 E_band         2.78747405 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6163    0.0177   0.0030  -0.00000 -0.00000    17.41 s    -31.16
  p    1.3497   0.8248    0.0588   0.0030  -0.00123 -0.00003    -0.07 ns     0.14
  d   22.6130   4.6094    2.3418   0.3240   0.10577 -0.00575    -3.61 cor  -31.03
  f    0.2637   0.0637    0.0066  -0.0004   0.00009 -0.00001   -0.01
 sum  24.4249   6.1142    2.4249   0.3296   0.10464 -0.00578    13.72 v+c  -17.31
 E_band         3.44009425 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4154   9.0200             0.0359           -0.00124
 E_band         4.88221477 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955883929359100     
 <SCF>:   QEL    21.893857295311065     
 <SCF>:   QEL    22.983906489892803     
 <SCF>:   QEL    24.059627328195031     
 <SCF>:   QEL    21.944852124625122     
 <SCF>:   QEL    23.034506603889255     
 <SCF>:   QEL    24.114223738262943     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412   0.00000    1  -0.01070   0.00750
       2   721  22  21.89386  -0.10614   0.00000    1  -0.01070   0.00750
       3   721  23  22.98391  -0.01609   0.00000    1  -0.01070   0.00750
       4   721  24  24.05963   0.05963   0.00000    1  -0.01070   0.00750
       5   721  22  21.94485  -0.05515   0.00000    2   0.01070  -0.00750
       6   721  23  23.03451   0.03451  -0.00000    2   0.01070  -0.00750
       7   721  24  24.11422   0.11422   0.00000    2   0.01070  -0.00750

     total energy       -3094.24297899

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751086
 *******************************************************************************

     rms-error for type  1:  V =  2.8658D-04     B =  1.2469D-04
     rms-error for type  2:  V =  3.5235D-04     B =  3.1023D-04
     rms-error for type  3:  V =  1.6026D-04     B =  8.6964D-04
     rms-error for type  4:  V =  2.3220D-04     B =  1.0728D-03
     rms-error for type  5:  V =  1.2429D-04     B =  3.6714D-04
     rms-error for type  6:  V =  2.5067D-04     B =  1.2485D-03
     rms-error for type  7:  V =  3.4768D-04     B =  1.7551D-03
     iter.  62     average:  V =  3.5235D-04     B =  1.7551D-03

     execution time for last iteration        13.974 sec


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


 *******************************************************************************
  62 ERR 0.352E-03 0.176E-02 EF  0.70182  0.00000 D  25.415 M   0.0359  -0.0012
     ETOT      -3094.24297899    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750962     2     4    core     -
          Al     1  13   2  p  1/2      -3.994004
          Al     1  13   2  p  3/2      -3.961685     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613454     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123388     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679315
          Ti     2  22   2  p  3/2     -31.256310     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361490     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677917
          Ti     2  22   3  p  3/2      -1.629848     6    18    core     -

          V      3  23   1  s  1/2    -392.025636     2     2    core     -
          V      3  23   2  s  1/2     -42.980655     2     4    core     -
          V      3  23   2  p  1/2     -36.105055
          V      3  23   2  p  3/2     -35.584760     6    10    core     -
          V      3  23   3  s  1/2      -3.927882     2    12    core     -
          V      3  23   3  p  1/2      -2.071913
          V      3  23   3  p  3/2      -2.010504     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202757     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048037     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736275
          Cr     4  24   2  p  3/2     -40.102681     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457476
          Cr     4  24   3  p  3/2      -2.380779     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652236     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165245     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720828
          Ti     5  22   2  p  3/2     -31.297840     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395203     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709361
          Ti     5  22   3  p  3/2      -1.661067     6    18    core     -

          V      6  23   1  s  1/2    -392.059802     2     2    core     -
          V      6  23   2  s  1/2     -43.015699     2     4    core     -
          V      6  23   2  p  1/2     -36.139980
          V      6  23   2  p  3/2     -35.619690     6    10    core     -
          V      6  23   3  s  1/2      -3.957693     2    12    core     -
          V      6  23   3  p  1/2      -2.100208
          V      6  23   3  p  3/2      -2.038624     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222774     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066610     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754960
          Cr     7  24   2  p  3/2     -40.121356     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504606     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473629
          Cr     7  24   3  p  3/2      -2.396835     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38649092      -345271.092    -0.997
   1   1s1/2  1/2  -1   2    -109.38646613       345271.111     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097479       -23335.449    -1.000
   1   2s1/2  1/2  -1   3      -6.75094908        23335.427     1.000
                                                     -0.022     0.000

   1   2p3/2 -3/2  -2  18      -3.96170062        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96169050        -1182.090    -0.332
   1   2p1/2 -1/2   1   5      -3.99399880        -6003.598     0.332
   1   2p3/2  1/2  -2   3      -3.96168040         1180.235     0.334
   1   2p1/2  1/2   1   3      -3.99400892         6005.453    -0.334
   1   2p3/2  3/2  -2   3      -3.96167029         3543.482     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    -355.61346088     -1761356.214    -0.992
   2   1s1/2  1/2  -1   2    -355.61344745      1761356.297     0.992
                                                      0.083    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366726      -154129.283    -0.999
   2   2s1/2  1/2  -1   3     -38.12310951       154132.270     0.999
                                                      2.987    -0.000

   2   2p3/2 -3/2  -2  10     -31.25653330       -25846.443    -0.998
   2   2p3/2 -1/2  -2   3     -31.25638459        -8623.183    -0.332
   2   2p1/2 -1/2   1   5     -31.67924269       -45061.141     0.331
   2   2p3/2  1/2  -2   3     -31.25623599         8607.971     0.334
   2   2p1/2  1/2   1   3     -31.67938848        45075.841    -0.333
   2   2p3/2  3/2  -2   3     -31.25608749        25846.950     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36231396       -21216.448    -1.000
   2   3s1/2  1/2  -1   3      -3.36066693        21216.100     1.000
                                                     -0.348     0.000

   2   3p3/2 -3/2  -2  14      -1.63066404        -2965.180    -1.000
   2   3p3/2 -1/2  -2   4      -1.63010752        -1018.050    -0.303
   2   3p1/2 -1/2   1   5      -1.67765743        -5155.318     0.302
   2   3p3/2  1/2  -2   4      -1.62956375          961.494     0.363
   2   3p1/2  1/2   1   4      -1.67820187         5211.953    -0.363
   2   3p3/2  3/2  -2   3      -1.62903189         2965.085     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.701
                                      (S)             2.722
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001370

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02564530     -2023733.521    -0.991
   3   1s1/2  1/2  -1   2    -392.02562700      2023733.759     0.991
                                                      0.238    -0.000

   3   2s1/2 -1/2  -1   7     -42.98143054      -180154.308    -0.998
   3   2s1/2  1/2  -1   3     -42.97987870       180162.790     0.998
                                                      8.481    -0.000

   3   2p3/2 -3/2  -2   9     -35.58537235       -30275.532    -0.998
   3   2p3/2 -1/2  -2   3     -35.58496317       -10112.074    -0.331
   3   2p1/2 -1/2   1   5     -36.10485525       -52994.478     0.330
   3   2p3/2  1/2  -2   3     -35.58455462        10072.229     0.335
   3   2p1/2  1/2   1   3     -36.10525539        53032.869    -0.334
   3   2p3/2  3/2  -2   3     -35.58414670        30276.966     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990310       -25385.531    -1.000
   3   3s1/2  1/2  -1   3      -3.92586114        25382.960     1.000
                                                     -2.571     0.000

   3   3p3/2 -3/2  -2  14      -2.01248363        -3598.576    -1.000
   3   3p3/2 -1/2  -2   4      -2.01110586        -1270.849    -0.274
   3   3p1/2 -1/2   1   5      -2.07130881        -6248.788     0.274
   3   3p3/2  1/2  -2   4      -2.00978859         1140.234     0.389
   3   3p1/2  1/2   1   4      -2.07262990         6379.990    -0.389
   3   3p3/2  3/2  -2   3      -2.00852449         3597.974     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.114
                                      (S)             6.148
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001254

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20277151     -2312159.181    -0.990
   4   1s1/2  1/2  -1   2    -430.20274177      2312159.609     0.990
                                                      0.427    -0.000

   4   2s1/2 -1/2  -1   7     -48.04923277      -209102.807    -0.998
   4   2s1/2  1/2  -1   3     -48.04684186       209116.013     0.998
                                                     13.206    -0.000

   4   2p3/2 -3/2  -2   9     -40.10362070       -35185.465    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299298       -11758.158    -0.330
   4   2p1/2 -1/2   1   5     -40.73596935       -61855.011     0.329
   4   2p3/2  1/2  -2   3     -40.10236648        11699.816     0.335
   4   2p1/2  1/2   1   3     -40.73658217        61911.090    -0.334
   4   2p3/2  3/2  -2   3     -40.10174119        35187.694     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49049015       -29940.811    -1.000
   4   3s1/2  1/2  -1   3      -4.48485659        29935.257     1.000
                                                     -5.555     0.000

   4   3p3/2 -3/2  -2  14      -2.38352120        -4284.549    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160387        -1523.326    -0.267
   4   3p1/2 -1/2   1   5      -2.45664711        -7465.530     0.267
   4   3p3/2  1/2  -2   4      -2.37978020         1350.607     0.395
   4   3p1/2  1/2   1   4      -2.45847878         7639.496    -0.394
   4   3p3/2  3/2  -2   3      -2.37803770         4283.300     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.042
                                      (S)             8.079
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000697

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65224391     -1761353.599    -0.992
   5   1s1/2  1/2  -1   2    -355.65222904      1761353.659     0.992
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524695      -154128.692    -0.999
   5   2s1/2  1/2  -1   2     -38.16524220       154128.642     0.999
                                                     -0.050     0.000

   5   2p3/2 -3/2  -2  10     -31.29784543       -25845.823    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784213        -8615.443    -0.333
   5   2p1/2 -1/2   1   5     -31.72082659       -45066.765     0.332
   5   2p3/2  1/2  -2   3     -31.29783883         8615.103     0.333
   5   2p1/2  1/2   1   3     -31.72082997        45067.116    -0.332
   5   2p3/2  3/2  -2   2     -31.29783554        25845.813     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39521383       -21263.301    -1.000
   5   3s1/2  1/2  -1   3      -3.39519124        21263.395     1.000
                                                      0.093    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108302        -2976.091    -1.000
   5   3p3/2 -1/2  -2   3      -1.66107263         -992.575    -0.333
   5   3p1/2 -1/2   1   5      -1.70935630        -5203.210     0.333
   5   3p3/2  1/2  -2   3      -1.66106223          991.500     0.334
   5   3p1/2  1/2   1   3      -1.70936647         5204.244    -0.334
   5   3p3/2  3/2  -2   3      -1.66105184         2976.130     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000169

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05980591     -2023733.961    -0.991
   6   1s1/2  1/2  -1   2    -392.05979857      2023733.973     0.991
                                                      0.011    -0.000

   6   2s1/2 -1/2  -1   7     -43.01561226      -180158.843    -0.998
   6   2s1/2  1/2  -1   3     -43.01578668       180157.856     0.998
                                                     -0.987     0.000

   6   2p3/2 -3/2  -2   9     -35.61962257       -30276.097    -0.998
   6   2p3/2 -1/2  -2   3     -35.61966724       -10089.827    -0.333
   6   2p1/2 -1/2   1   5     -36.14000152       -53015.402     0.332
   6   2p3/2  1/2  -2   3     -35.61971191        10094.183     0.332
   6   2p1/2  1/2   1   2     -36.13995785        53011.219    -0.332
   6   2p3/2  3/2  -2   2     -35.61975659        30275.928     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95747339       -25418.803    -1.000
   6   3s1/2  1/2  -1   3      -3.95791353        25419.158     1.000
                                                      0.355    -0.000

   6   3p3/2 -3/2  -2  14      -2.03841131        -3606.748    -1.000
   6   3p3/2 -1/2  -2   4      -2.03855216        -1195.348    -0.339
   6   3p1/2 -1/2   1   5      -2.10027960        -6341.954     0.339
   6   3p3/2  1/2  -2   3      -2.03869365         1209.324     0.327
   6   3p1/2  1/2   1   3      -2.10013750         6327.880    -0.327
   6   3p3/2  3/2  -2   3      -2.03883579         3606.847     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.617
                                      (S)            -0.621
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000039

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22275064     -2312164.237    -0.990
   7   1s1/2  1/2  -1   2    -430.22279651      2312162.748     0.990
                                                     -1.489     0.000

   7   2s1/2 -1/2  -1   7     -48.06207593      -209136.372    -0.998
   7   2s1/2  1/2  -1   3     -48.07114523       209085.903     0.998
                                                    -50.468     0.000

   7   2p3/2 -3/2  -2   9     -40.11780422       -35191.313    -0.998
   7   2p3/2 -1/2  -2   4     -40.12015536       -11620.559    -0.342
   7   2p1/2 -1/2   1   5     -40.75613558       -61988.143     0.341
   7   2p3/2  1/2  -2   3     -40.12252361        11841.110     0.323
   7   2p1/2  1/2   1   3     -40.75381972        61776.245    -0.322
   7   2p3/2  3/2  -2   3     -40.12490933        35182.789     0.998
                                                      0.129     0.000

   7   3s1/2 -1/2  -1  11      -4.49397748       -29942.975    -1.000
   7   3s1/2  1/2  -1   3      -4.51523508        29964.931     1.000
                                                     21.956    -0.000

   7   3p3/2 -3/2  -2  14      -2.38650620        -4285.813    -1.000
   7   3p3/2 -1/2  -2   4      -2.39226964        -1219.151    -0.539
   7   3p1/2 -1/2   1   5      -2.47821103        -7781.643     0.538
   7   3p3/2  1/2  -2   4      -2.39894156         1885.407     0.067
   7   3p1/2  1/2   1   4      -2.47150749         7110.423    -0.067
   7   3p3/2  3/2  -2   3      -2.40716456         4290.779     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -29.871
                                      (S)           -30.001
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001865


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360902230
                  INT       -0.0360902230     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001106064
                  INT       -0.0001106064     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000174351
                  INT        0.0000174351     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037914413
                  INT       -0.0037914413     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053346406
                  INT       -0.0053346406     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000036404
                  INT       -0.0000036404     RAT   1.0000000000
 IT   3  charge   DNS        0.0114908788
                  INT        0.0114908788     RAT   1.0000000000
 IT   3  spin     DNS       -0.0068085415
                  INT       -0.0068085415     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001194809
                  INT        0.0001194809     RAT   1.0000000000
 IT   4  charge   DNS        0.0118823321
                  INT        0.0118823321     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051353506
                  INT       -0.0051353506     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002311
                  INT        0.0000002311     RAT   0.9999999999
 IT   5  charge   DNS       -0.0633440054
                  INT       -0.0633440054     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012472840
                  INT       -0.0012472840     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000488505
                  INT       -0.0000488505     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679533166
                  INT       -0.0679533166     RAT   1.0000000000
 IT   6  spin     DNS        0.0001107537
                  INT        0.0001107537     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002619780
                  INT       -0.0002619780     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597286590
                  INT       -0.0597286590     RAT   1.0000000000
 IT   7  spin     DNS        0.0095385438
                  INT        0.0095385438     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0012578467
                  INT       -0.0012578467     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199515202
 <SCF>:     TOTDOSEF    25.4159907974  TOTDOSEFX   25.4159907974

 <CHRDNS>:  TOTNOS       9.0199515202  DQ          -0.0000484798
 <CHRDNS>:  TOTDOS      25.4159907974  TOTDOSX     25.4159907974


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004848 els.
 E_F CORRECTION      0.00000191
 NEW FERMI ENERGY    0.70182153


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0049  -0.0007  -0.00000  0.00000    -2.11 s     -0.00
  p    1.2485   1.5300    0.0700  -0.0012   0.00077 -0.00003    -0.01 ns     0.00
  d    1.3178   0.3134    0.0926   0.0016  -0.00145 -0.00000    -0.01 cor   -0.00
  f    0.3637   0.0597    0.0207   0.0010  -0.00028  0.00002   -0.01
 sum   3.0129   2.9559    0.1881   0.0007  -0.00096 -0.00001    -2.14 v+c   -2.15
 E_band         1.28343895 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1059   0.5623    0.0051  -0.0009  -0.00000  0.00000    -4.72 s      2.72
  p    1.9576   0.6502    0.0430  -0.0017  -0.00039 -0.00007    -0.07 ns    -0.02
  d   16.3428   2.6147   -1.1355  -0.0295   0.08009 -0.00013     0.06 cor    2.70
  f    0.3552   0.0667    0.0193   0.0008  -0.00008  0.00003   -0.01
 sum  18.7615   3.8939   -1.0681  -0.0313   0.07962 -0.00017    -4.74 v+c   -2.04
 E_band         2.24091420 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0051  -0.0013  -0.00000  0.00000    -7.03 s      6.15
  p    1.8082   0.7175    0.0537  -0.0023  -0.00022 -0.00006    -0.04 ns    -0.03
  d   13.8441   3.5963   -0.0993  -0.0675   0.01754  0.00100     0.51 cor    6.11
  f    0.3450   0.0635    0.0190   0.0008  -0.00008  0.00003   -0.01
 sum  16.0996   4.9839   -0.0215  -0.0703   0.01724  0.00097    -6.57 v+c   -0.46
 E_band         2.88504853 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6418    0.0052  -0.0014  -0.00000  0.00000    -8.07 s      8.08
  p    1.7524   0.7619    0.0578  -0.0024  -0.00015 -0.00006    -0.03 ns    -0.04
  d   11.6447   4.5953    0.4664  -0.0882  -0.00196  0.00078     0.67 cor    8.04
  f    0.3338   0.0606    0.0186   0.0008  -0.00006  0.00003   -0.01
 sum  13.8327   6.0596    0.5479  -0.0912  -0.00217  0.00076    -7.45 v+c    0.60
 E_band         3.50644531 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0158  -0.0002  -0.00000  0.00000    -0.71 s      0.10
  p    1.3978   0.7388    0.0556  -0.0017  -0.00123  0.00000     0.02 ns    -0.00
  d    9.9809   2.5881    0.5675  -0.0014  -0.02651 -0.00013    -0.02 cor    0.10
  f    0.2865   0.0697    0.0068  -0.0005   0.00009 -0.00001    0.01
 sum  11.8507   3.9449    0.6457  -0.0039  -0.02766 -0.00014    -0.70 v+c   -0.60
 E_band         2.14763810 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0163  -0.0001  -0.00000 -0.00000     0.02 s     -0.62
  p    1.3500   0.7949    0.0576  -0.0015  -0.00121  0.00000     0.01 ns     0.00
  d   15.6820   3.5845    0.9879   0.0134  -0.03273 -0.00081    -0.28 cor   -0.62
  f    0.2748   0.0666    0.0063  -0.0005   0.00009 -0.00001    0.01
 sum  17.4980   5.0345    1.0681   0.0114  -0.03385 -0.00082    -0.24 v+c   -0.86
 E_band         2.78745717 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0170   0.0029  -0.00000 -0.00000    16.75 s    -30.00
  p    1.3493   0.8248    0.0563   0.0029  -0.00118 -0.00003    -0.07 ns     0.13
  d   22.6321   4.6094    2.2585   0.3119   0.10162 -0.00554    -3.48 cor  -29.87
  f    0.2636   0.0637    0.0063  -0.0004   0.00008 -0.00000   -0.01
 sum  24.4435   6.1142    2.3382   0.3173   0.10052 -0.00558    13.18 v+c  -16.69
 E_band         3.44011356 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4160   9.0200             0.0347           -0.00119
 E_band         4.88220533 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955872100320041     
 <SCF>:   QEL    21.893882744415560     
 <SCF>:   QEL    22.983923475566435     
 <SCF>:   QEL    24.059649223534315     
 <SCF>:   QEL    21.944863519044034     
 <SCF>:   QEL    23.034510709465600     
 <SCF>:   QEL    24.114177175906089     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95587  -0.04413  -0.00000    1  -0.01070   0.00750
       2   721  22  21.89388  -0.10612   0.00000    1  -0.01070   0.00750
       3   721  23  22.98392  -0.01608   0.00000    1  -0.01070   0.00750
       4   721  24  24.05965   0.05965   0.00000    1  -0.01070   0.00750
       5   721  22  21.94486  -0.05514   0.00000    2   0.01070  -0.00750
       6   721  23  23.03451   0.03451   0.00000    2   0.01070  -0.00750
       7   721  24  24.11418   0.11418  -0.00000    2   0.01070  -0.00750

     total energy       -3094.24297721

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751087
 *******************************************************************************

     rms-error for type  1:  V =  3.8742D-04     B =  1.2298D-04
     rms-error for type  2:  V =  2.3708D-04     B =  3.2369D-04
     rms-error for type  3:  V =  1.8483D-04     B =  8.7729D-04
     rms-error for type  4:  V =  4.1286D-04     B =  1.0721D-03
     rms-error for type  5:  V =  1.7798D-04     B =  3.7462D-04
     rms-error for type  6:  V =  4.3414D-04     B =  1.2316D-03
     rms-error for type  7:  V =  6.8331D-04     B =  1.6867D-03
     iter.  63     average:  V =  6.8331D-04     B =  1.6867D-03

     execution time for last iteration        14.001 sec


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


 *******************************************************************************
  63 ERR 0.683E-03 0.169E-02 EF  0.70182  0.00000 D  25.416 M   0.0347  -0.0012
     ETOT      -3094.24297721    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386476     2     2    core     -
          Al     1  13   2  s  1/2      -6.750958     2     4    core     -
          Al     1  13   2  p  1/2      -3.994001
          Al     1  13   2  p  3/2      -3.961682     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613443     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123386     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679312
          Ti     2  22   2  p  3/2     -31.256307     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361492     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677919
          Ti     2  22   3  p  3/2      -1.629850     6    18    core     -

          V      3  23   1  s  1/2    -392.025624     2     2    core     -
          V      3  23   2  s  1/2     -42.980650     2     4    core     -
          V      3  23   2  p  1/2     -36.105049
          V      3  23   2  p  3/2     -35.584754     6    10    core     -
          V      3  23   3  s  1/2      -3.927881     2    12    core     -
          V      3  23   3  p  1/2      -2.071912
          V      3  23   3  p  3/2      -2.010503     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202739     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736268
          Cr     4  24   2  p  3/2     -40.102675     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457475
          Cr     4  24   3  p  3/2      -2.380779     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652233     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165245     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720828
          Ti     5  22   2  p  3/2     -31.297841     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395202     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709361
          Ti     5  22   3  p  3/2      -1.661067     6    18    core     -

          V      6  23   1  s  1/2    -392.059798     2     2    core     -
          V      6  23   2  s  1/2     -43.015699     2     4    core     -
          V      6  23   2  p  1/2     -36.139979
          V      6  23   2  p  3/2     -35.619689     6    10    core     -
          V      6  23   3  s  1/2      -3.957693     2    12    core     -
          V      6  23   3  p  1/2      -2.100207
          V      6  23   3  p  3/2      -2.038623     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222749     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066596     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754944
          Cr     7  24   2  p  3/2     -40.121341     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504598     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473621
          Cr     7  24   3  p  3/2      -2.396827     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648870      -345271.090    -0.997
   1   1s1/2  1/2  -1   2    -109.38646382       345271.109     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097136       -23335.450    -1.000
   1   2s1/2  1/2  -1   3      -6.75094556        23335.428     1.000
                                                     -0.022     0.000

   1   2p3/2 -3/2  -2  18      -3.96169749        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96168734        -1182.093    -0.332
   1   2p1/2 -1/2   1   5      -3.99399561        -6003.595     0.332
   1   2p3/2  1/2  -2   3      -3.96167720         1180.232     0.334
   1   2p1/2  1/2   1   3      -3.99400576         6005.457    -0.334
   1   2p3/2  3/2  -2   3      -3.96166706         3543.483     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    -355.61344999     -1761356.201    -0.992
   2   1s1/2  1/2  -1   2    -355.61343649      1761356.285     0.992
                                                      0.084    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366656      -154129.257    -0.999
   2   2s1/2  1/2  -1   3     -38.12310500       154132.265     0.999
                                                      3.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.25653134       -25846.438    -0.998
   2   2p3/2 -1/2  -2   3     -31.25638161        -8623.234    -0.332
   2   2p1/2 -1/2   1   5     -31.67923864       -45061.085     0.331
   2   2p3/2  1/2  -2   3     -31.25623200         8607.918     0.334
   2   2p1/2  1/2   1   3     -31.67938542        45075.885    -0.333
   2   2p3/2  3/2  -2   3     -31.25608248        25846.948     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36232143       -21216.447    -1.000
   2   3s1/2  1/2  -1   3      -3.36066316        21216.097     1.000
                                                     -0.350     0.000

   2   3p3/2 -3/2  -2  14      -1.63067147        -2965.180    -1.000
   2   3p3/2 -1/2  -2   4      -1.63011108        -1018.262    -0.302
   2   3p1/2 -1/2   1   5      -1.67765760        -5155.105     0.302
   2   3p3/2  1/2  -2   4      -1.62956360          961.320     0.363
   2   3p1/2  1/2   1   4      -1.67820576         5212.127    -0.363
   2   3p3/2  3/2  -2   3      -1.62902819         2965.084     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.720
                                      (S)             2.741
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001379

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02563289     -2023733.508    -0.991
   3   1s1/2  1/2  -1   2    -392.02561449      2023733.747     0.991
                                                      0.240    -0.000

   3   2s1/2 -1/2  -1   7     -42.98143244      -180154.257    -0.998
   3   2s1/2  1/2  -1   3     -42.97986727       180162.811     0.998
                                                      8.555    -0.000

   3   2p3/2 -3/2  -2   9     -35.58537200       -30275.522    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495931       -10112.245    -0.331
   3   2p1/2 -1/2   1   5     -36.10484788       -52994.306     0.330
   3   2p3/2  1/2  -2   3     -35.58454726        10072.058     0.335
   3   2p1/2  1/2   1   3     -36.10525145        53033.027    -0.334
   3   2p3/2  3/2  -2   3     -35.58413585        30276.969     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991980       -25385.540    -1.000
   3   3s1/2  1/2  -1   3      -3.92584315        25382.947     1.000
                                                     -2.593     0.000

   3   3p3/2 -3/2  -2  14      -2.01249998        -3598.578    -1.000
   3   3p3/2 -1/2  -2   4      -2.01110988        -1271.516    -0.274
   3   3p1/2 -1/2   1   5      -2.07130351        -6248.117     0.273
   3   3p3/2  1/2  -2   4      -2.00978136         1139.776     0.389
   3   3p1/2  1/2   1   4      -2.07263589         6380.449    -0.389
   3   3p3/2  3/2  -2   3      -2.00850689         3597.970     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.167
                                      (S)             6.201
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001264

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20275428     -2312159.160    -0.990
   4   1s1/2  1/2  -1   2    -430.20272438      2312159.592     0.990
                                                      0.432    -0.000

   4   2s1/2 -1/2  -1   7     -48.04924062      -209102.712    -0.998
   4   2s1/2  1/2  -1   3     -48.04682428       209116.060     0.998
                                                     13.347    -0.000

   4   2p3/2 -3/2  -2   9     -40.10362440       -35185.448    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299002       -11758.468    -0.330
   4   2p1/2 -1/2   1   5     -40.73595975       -61854.701     0.329
   4   2p3/2  1/2  -2   3     -40.10235687        11699.507     0.335
   4   2p1/2  1/2   1   3     -40.73657907        61911.375    -0.334
   4   2p3/2  3/2  -2   3     -40.10172496        35187.701     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49051923       -29940.845    -1.000
   4   3s1/2  1/2  -1   3      -4.48482595        29935.228     1.000
                                                     -5.617     0.000

   4   3p3/2 -3/2  -2  14      -2.38354936        -4284.556    -1.000
   4   3p3/2 -1/2  -2   4      -2.38161076        -1524.435    -0.267
   4   3p1/2 -1/2   1   5      -2.45663846        -7464.415     0.266
   4   3p3/2  1/2  -2   4      -2.37976788         1349.879     0.395
   4   3p1/2  1/2   1   4      -2.45848944         7640.231    -0.395
   4   3p3/2  3/2  -2   3      -2.37800781         4283.293     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.126
                                      (S)             8.163
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000704

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65224082     -1761353.592    -0.992
   5   1s1/2  1/2  -1   2    -355.65222588      1761353.652     0.992
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524745      -154128.687    -0.999
   5   2s1/2  1/2  -1   2     -38.16524239       154128.638     0.999
                                                     -0.048     0.000

   5   2p3/2 -3/2  -2  10     -31.29784561       -25845.822    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784222        -8615.447    -0.333
   5   2p1/2 -1/2   1   5     -31.72082657       -45066.759     0.332
   5   2p3/2  1/2  -2   3     -31.29783883         8615.097     0.333
   5   2p1/2  1/2   1   3     -31.72083004        45067.119    -0.332
   5   2p3/2  3/2  -2   2     -31.29783544        25845.812     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39521403       -21263.306    -1.000
   5   3s1/2  1/2  -1   3      -3.39519038        21263.400     1.000
                                                      0.094    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108316        -2976.092    -1.000
   5   3p3/2 -1/2  -2   3      -1.66107238         -992.594    -0.333
   5   3p1/2 -1/2   1   5      -1.70935569        -5203.192     0.332
   5   3p3/2  1/2  -2   3      -1.66106161          991.481     0.334
   5   3p1/2  1/2   1   3      -1.70936624         5204.265    -0.334
   5   3p3/2  3/2  -2   3      -1.66105084         2976.131     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.106
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000171

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05980167     -2023733.954    -0.991
   6   1s1/2  1/2  -1   2    -392.05979428      2023733.964     0.991
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   7     -43.01560688      -180158.865    -0.998
   6   2s1/2  1/2  -1   3     -43.01579175       180157.821     0.998
                                                     -1.045     0.000

   6   2p3/2 -3/2  -2   9     -35.61961794       -30276.100    -0.998
   6   2p3/2 -1/2  -2   3     -35.61966533       -10089.694    -0.333
   6   2p1/2 -1/2   1   5     -36.14000229       -53015.528     0.332
   6   2p3/2  1/2  -2   3     -35.61971273        10094.315     0.332
   6   2p1/2  1/2   1   2     -36.13995595        53011.088    -0.332
   6   2p3/2  3/2  -2   2     -35.61976014        30275.921     0.998
                                                      0.003     0.000

   6   3s1/2 -1/2  -1  10      -3.95745928       -25418.799    -1.000
   6   3s1/2  1/2  -1   3      -3.95792636        25419.174     1.000
                                                      0.375    -0.000

   6   3p3/2 -3/2  -2  14      -2.03839740        -3606.747    -1.000
   6   3p3/2 -1/2  -2   4      -2.03854691        -1194.925    -0.340
   6   3p1/2 -1/2   1   5      -2.10028332        -6342.382     0.340
   6   3p3/2  1/2  -2   3      -2.03869716         1209.766     0.327
   6   3p1/2  1/2   1   3      -2.10013243         6327.438    -0.327
   6   3p3/2  3/2  -2   3      -2.03884815         3606.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.656
                                      (S)            -0.660
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272626     -2312164.227    -0.990
   7   1s1/2  1/2  -1   2    -430.22277248      2312162.728     0.990
                                                     -1.498     0.000

   7   2s1/2 -1/2  -1   7     -48.06203254      -209136.513    -0.998
   7   2s1/2  1/2  -1   3     -48.07115972       209085.723     0.998
                                                    -50.790     0.000

   7   2p3/2 -3/2  -2   9     -40.11776598       -35191.335    -0.998
   7   2p3/2 -1/2  -2   4     -40.12013204       -11619.877    -0.342
   7   2p1/2 -1/2   1   5     -40.75612756       -61988.789     0.341
   7   2p3/2  1/2  -2   3     -40.12251540        11841.836     0.323
   7   2p1/2  1/2   1   3     -40.75379691        61775.537    -0.322
   7   2p3/2  3/2  -2   3     -40.12491647        35182.757     0.998
                                                      0.130     0.000

   7   3s1/2 -1/2  -1  11      -4.49390155       -29942.891    -1.000
   7   3s1/2  1/2  -1   3      -4.51529495        29964.985     1.000
                                                     22.094    -0.000

   7   3p3/2 -3/2  -2  14      -2.38643261        -4285.794    -1.000
   7   3p3/2 -1/2  -2   4      -2.39222643        -1218.439    -0.540
   7   3p1/2 -1/2   1   5      -2.47823911        -7782.363     0.539
   7   3p3/2  1/2  -2   4      -2.39893834         1889.141     0.066
   7   3p1/2  1/2   1   4      -2.47149538         7106.666    -0.065
   7   3p3/2  3/2  -2   3      -2.40722298         4290.791     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -30.063
                                      (S)           -30.194
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001876


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360890864
                  INT       -0.0360890864     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001111180
                  INT       -0.0001111180     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000175445
                  INT        0.0000175445     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037892849
                  INT       -0.0037892849     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053721759
                  INT       -0.0053721759     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034621
                  INT       -0.0000034621     RAT   1.0000000000
 IT   3  charge   DNS        0.0114935591
                  INT        0.0114935591     RAT   1.0000000000
 IT   3  spin     DNS       -0.0068574160
                  INT       -0.0068574160     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001204082
                  INT        0.0001204082     RAT   1.0000000000
 IT   4  charge   DNS        0.0118823617
                  INT        0.0118823617     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051702631
                  INT       -0.0051702631     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000891
                  INT        0.0000000891     RAT   1.0000000002
 IT   5  charge   DNS       -0.0633415426
                  INT       -0.0633415426     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012547232
                  INT       -0.0012547232     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000490610
                  INT       -0.0000490610     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679481439
                  INT       -0.0679481439     RAT   1.0000000000
 IT   6  spin     DNS        0.0001167916
                  INT        0.0001167916     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002640747
                  INT       -0.0002640747     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597036116
                  INT       -0.0597036116     RAT   1.0000000000
 IT   7  spin     DNS        0.0096060769
                  INT        0.0096060769     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0012654056
                  INT       -0.0012654056     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200003739
 <SCF>:     TOTDOSEF    25.4154965160  TOTDOSEFX   25.4154965160

 <CHRDNS>:  TOTNOS       9.0200003739  DQ           0.0000003739
 <CHRDNS>:  TOTDOS      25.4154965160  TOTDOSX     25.4154965160


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000037 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70182151


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0049  -0.0007  -0.00000  0.00000    -2.12 s     -0.00
  p    1.2485   1.5300    0.0705  -0.0012   0.00077 -0.00003    -0.01 ns     0.00
  d    1.3178   0.3134    0.0933   0.0016  -0.00146 -0.00000    -0.01 cor   -0.00
  f    0.3636   0.0597    0.0208   0.0010  -0.00028  0.00002   -0.01
 sum   3.0129   2.9559    0.1894   0.0007  -0.00097 -0.00001    -2.16 v+c   -2.16
 E_band         1.28344218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1059   0.5623    0.0051  -0.0009  -0.00000  0.00000    -4.75 s      2.74
  p    1.9576   0.6502    0.0434  -0.0017  -0.00039 -0.00007    -0.07 ns    -0.02
  d   16.3444   2.6147   -1.1439  -0.0297   0.08063 -0.00013     0.06 cor    2.72
  f    0.3552   0.0667    0.0194   0.0008  -0.00008  0.00003   -0.01
 sum  18.7631   3.8939   -1.0759  -0.0315   0.08016 -0.00017    -4.77 v+c   -2.05
 E_band         2.24093108 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0051  -0.0013  -0.00000  0.00000    -7.08 s      6.20
  p    1.8082   0.7175    0.0541  -0.0023  -0.00023 -0.00006    -0.04 ns    -0.03
  d   13.8444   3.5963   -0.0998  -0.0681   0.01759  0.00101     0.51 cor    6.17
  f    0.3449   0.0635    0.0191   0.0008  -0.00008  0.00003   -0.01
 sum  16.0999   4.9839   -0.0215  -0.0708   0.01729  0.00098    -6.62 v+c   -0.45
 E_band         2.88505854 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6418    0.0052  -0.0014  -0.00000  0.00000    -8.14 s      8.16
  p    1.7524   0.7619    0.0582  -0.0025  -0.00015 -0.00006    -0.03 ns    -0.04
  d   11.6449   4.5954    0.4704  -0.0890  -0.00206  0.00079     0.67 cor    8.13
  f    0.3338   0.0606    0.0187   0.0008  -0.00006  0.00003   -0.01
 sum  13.8328   6.0597    0.5525  -0.0921  -0.00227  0.00076    -7.51 v+c    0.61
 E_band         3.50645190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0159  -0.0002  -0.00000  0.00000    -0.71 s      0.11
  p    1.3978   0.7388    0.0560  -0.0017  -0.00124  0.00000     0.02 ns    -0.00
  d    9.9809   2.5881    0.5718  -0.0014  -0.02671 -0.00013    -0.02 cor    0.10
  f    0.2865   0.0697    0.0069  -0.0005   0.00009 -0.00001    0.01
 sum  11.8507   3.9449    0.6506  -0.0039  -0.02786 -0.00014    -0.71 v+c   -0.60
 E_band         2.14764346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0165  -0.0001  -0.00000 -0.00000     0.04 s     -0.66
  p    1.3500   0.7949    0.0581  -0.0015  -0.00122  0.00000     0.01 ns     0.00
  d   15.6820   3.5845    0.9960   0.0138  -0.03297 -0.00082    -0.28 cor   -0.66
  f    0.2748   0.0666    0.0064  -0.0005   0.00009 -0.00001    0.01
 sum  17.4980   5.0345    1.0770   0.0117  -0.03410 -0.00083    -0.22 v+c   -0.88
 E_band         2.78746194 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0171   0.0029  -0.00000 -0.00000    16.86 s    -30.19
  p    1.3493   0.8248    0.0568   0.0029  -0.00119 -0.00003    -0.07 ns     0.13
  d   22.6294   4.6094    2.2732   0.3139   0.10231 -0.00558    -3.50 cor  -30.06
  f    0.2636   0.0637    0.0064  -0.0004   0.00009 -0.00000   -0.01
 sum  24.4408   6.1141    2.3535   0.3193   0.10120 -0.00561    13.27 v+c  -16.79
 E_band         3.44008299 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4155   9.0200             0.0349           -0.00120
 E_band         4.88220805 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955875161347187     
 <SCF>:   QEL    21.893910437083871     
 <SCF>:   QEL    22.983935017321240     
 <SCF>:   QEL    24.059656745405118     
 <SCF>:   QEL    21.944868768520667     
 <SCF>:   QEL    23.034512031358389     
 <SCF>:   QEL    24.114136468673138     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412  -0.00000    1  -0.01069   0.00749
       2   721  22  21.89391  -0.10609   0.00000    1  -0.01069   0.00749
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01069   0.00749
       4   721  24  24.05966   0.05966   0.00000    1  -0.01069   0.00749
       5   721  22  21.94487  -0.05513   0.00000    2   0.01069  -0.00749
       6   721  23  23.03451   0.03451  -0.00000    2   0.01069  -0.00749
       7   721  24  24.11414   0.11414  -0.00000    2   0.01069  -0.00749

     total energy       -3094.24297757

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751086
 *******************************************************************************

     rms-error for type  1:  V =  4.0491D-04     B =  1.2384D-04
     rms-error for type  2:  V =  1.7376D-04     B =  3.2361D-04
     rms-error for type  3:  V =  2.2130D-04     B =  8.7521D-04
     rms-error for type  4:  V =  4.2982D-04     B =  1.0706D-03
     rms-error for type  5:  V =  2.9001D-04     B =  3.6922D-04
     rms-error for type  6:  V =  4.9818D-04     B =  1.2219D-03
     rms-error for type  7:  V =  1.0405D-03     B =  1.7002D-03
     iter.  64     average:  V =  1.0405D-03     B =  1.7002D-03

     execution time for last iteration        13.977 sec


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


 *******************************************************************************
  64 ERR 0.104E-02 0.170E-02 EF  0.70182 -0.00000 D  25.415 M   0.0349  -0.0012
     ETOT      -3094.24297757    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386477     2     2    core     -
          Al     1  13   2  s  1/2      -6.750959     2     4    core     -
          Al     1  13   2  p  1/2      -3.994001
          Al     1  13   2  p  3/2      -3.961683     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613444     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123387     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679314
          Ti     2  22   2  p  3/2     -31.256309     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361493     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677920
          Ti     2  22   3  p  3/2      -1.629850     6    18    core     -

          V      3  23   1  s  1/2    -392.025621     2     2    core     -
          V      3  23   2  s  1/2     -42.980649     2     4    core     -
          V      3  23   2  p  1/2     -36.105048
          V      3  23   2  p  3/2     -35.584753     6    10    core     -
          V      3  23   3  s  1/2      -3.927882     2    12    core     -
          V      3  23   3  p  1/2      -2.071912
          V      3  23   3  p  3/2      -2.010504     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202735     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048032     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736267
          Cr     4  24   2  p  3/2     -40.102674     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457475
          Cr     4  24   3  p  3/2      -2.380779     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652235     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165247     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720830
          Ti     5  22   2  p  3/2     -31.297842     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395203     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709362
          Ti     5  22   3  p  3/2      -1.661068     6    18    core     -

          V      6  23   1  s  1/2    -392.059798     2     2    core     -
          V      6  23   2  s  1/2     -43.015700     2     4    core     -
          V      6  23   2  p  1/2     -36.139980
          V      6  23   2  p  3/2     -35.619690     6    10    core     -
          V      6  23   3  s  1/2      -3.957694     2    12    core     -
          V      6  23   3  p  1/2      -2.100208
          V      6  23   3  p  3/2      -2.038623     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222752     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066601     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754949
          Cr     7  24   2  p  3/2     -40.121346     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504601     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473624
          Cr     7  24   3  p  3/2      -2.396830     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648975      -345271.090    -0.997
   1   1s1/2  1/2  -1   2    -109.38646493       345271.109     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097172       -23335.451    -1.000
   1   2s1/2  1/2  -1   3      -6.75094598        23335.429     1.000
                                                     -0.022     0.000

   1   2p3/2 -3/2  -2  18      -3.96169789        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96168777        -1182.091    -0.332
   1   2p1/2 -1/2   1   5      -3.99399606        -6003.597     0.332
   1   2p3/2  1/2  -2   3      -3.96167765         1180.234     0.334
   1   2p1/2  1/2   1   3      -3.99400619         6005.455    -0.334
   1   2p3/2  3/2  -2   3      -3.96166754         3543.483     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    -355.61345050     -1761356.199    -0.992
   2   1s1/2  1/2  -1   2    -355.61343704      1761356.283     0.992
                                                      0.084    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366698      -154129.263    -0.999
   2   2s1/2  1/2  -1   3     -38.12310799       154132.257     0.999
                                                      2.993    -0.000

   2   2p3/2 -3/2  -2  10     -31.25653191       -25846.439    -0.998
   2   2p3/2 -1/2  -2   3     -31.25638288        -8623.199    -0.332
   2   2p1/2 -1/2   1   5     -31.67924058       -45061.118     0.331
   2   2p3/2  1/2  -2   3     -31.25623394         8607.953     0.334
   2   2p1/2  1/2   1   3     -31.67938668        45075.851    -0.333
   2   2p3/2  3/2  -2   3     -31.25608511        25846.947     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36231828       -21216.451    -1.000
   2   3s1/2  1/2  -1   3      -3.36066761        21216.102     1.000
                                                     -0.349     0.000

   2   3p3/2 -3/2  -2  14      -1.63066819        -2965.181    -1.000
   2   3p3/2 -1/2  -2   4      -1.63011043        -1018.118    -0.302
   2   3p1/2 -1/2   1   5      -1.67765925        -5155.250     0.302
   2   3p3/2  1/2  -2   4      -1.62956546          961.438     0.363
   2   3p1/2  1/2   1   4      -1.67820489         5212.010    -0.363
   2   3p3/2  3/2  -2   3      -1.62903245         2965.085     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.707
                                      (S)             2.728
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001373

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02562993     -2023733.505    -0.991
   3   1s1/2  1/2  -1   2    -392.02561160      2023733.743     0.991
                                                      0.239    -0.000

   3   2s1/2 -1/2  -1   7     -42.98142813      -180154.274    -0.998
   3   2s1/2  1/2  -1   3     -42.97987088       180162.785     0.998
                                                      8.511    -0.000

   3   2p3/2 -3/2  -2   9     -35.58536825       -30275.524    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495765       -10112.143    -0.331
   3   2p1/2 -1/2   1   5     -36.10484824       -52994.402     0.330
   3   2p3/2  1/2  -2   3     -35.58454768        10072.159     0.335
   3   2p1/2  1/2   1   3     -36.10524977        53032.928    -0.334
   3   2p3/2  3/2  -2   3     -35.58413834        30276.964     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991017       -25385.534    -1.000
   3   3s1/2  1/2  -1   3      -3.92585411        25382.954     1.000
                                                     -2.580     0.000

   3   3p3/2 -3/2  -2  14      -2.01249051        -3598.577    -1.000
   3   3p3/2 -1/2  -2   4      -2.01110774        -1271.120    -0.274
   3   3p1/2 -1/2   1   5      -2.07130690        -6248.515     0.274
   3   3p3/2  1/2  -2   4      -2.00978590         1140.048     0.389
   3   3p1/2  1/2   1   4      -2.07263257         6380.177    -0.389
   3   3p3/2  3/2  -2   3      -2.00851759         3597.972     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.136
                                      (S)             6.170
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001258

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20275009     -2312159.156    -0.990
   4   1s1/2  1/2  -1   2    -430.20272032      2312159.585     0.990
                                                      0.429    -0.000

   4   2s1/2 -1/2  -1   7     -48.04923305      -209102.745    -0.998
   4   2s1/2  1/2  -1   3     -48.04683066       209116.015     0.998
                                                     13.270    -0.000

   4   2p3/2 -3/2  -2   9     -40.10361794       -35185.452    -0.998
   4   2p3/2 -1/2  -2   3     -40.10298722       -11758.297    -0.330
   4   2p1/2 -1/2   1   5     -40.73596050       -61854.863     0.329
   4   2p3/2  1/2  -2   3     -40.10235773        11699.675     0.335
   4   2p1/2  1/2   1   3     -40.73657626        61911.211    -0.334
   4   2p3/2  3/2  -2   3     -40.10172945        35187.692     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49050354       -29940.829    -1.000
   4   3s1/2  1/2  -1   3      -4.48484304        29935.246     1.000
                                                     -5.583     0.000

   4   3p3/2 -3/2  -2  14      -2.38353408        -4284.553    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160716        -1523.826    -0.267
   4   3p1/2 -1/2   1   5      -2.45664339        -7465.028     0.267
   4   3p3/2  1/2  -2   4      -2.37977483         1350.279     0.395
   4   3p1/2  1/2   1   4      -2.45848377         7639.828    -0.395
   4   3p3/2  3/2  -2   3      -2.37802440         4283.297     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.079
                                      (S)             8.116
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000700

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65224256     -1761353.592    -0.992
   5   1s1/2  1/2  -1   2    -355.65222768      1761353.652     0.992
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524927      -154128.687    -0.999
   5   2s1/2  1/2  -1   2     -38.16524415       154128.639     0.999
                                                     -0.048     0.000

   5   2p3/2 -3/2  -2  10     -31.29784743       -25845.822    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784403        -8615.447    -0.333
   5   2p1/2 -1/2   1   5     -31.72082837       -45066.759     0.332
   5   2p3/2  1/2  -2   3     -31.29784063         8615.097     0.333
   5   2p1/2  1/2   1   3     -31.72083185        45067.119    -0.332
   5   2p3/2  3/2  -2   2     -31.29783724        25845.812     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39521505       -21263.308    -1.000
   5   3s1/2  1/2  -1   3      -3.39519133        21263.402     1.000
                                                      0.094    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108410        -2976.093    -1.000
   5   3p3/2 -1/2  -2   3      -1.66107331         -992.595    -0.333
   5   3p1/2 -1/2   1   5      -1.70935662        -5203.192     0.332
   5   3p3/2  1/2  -2   3      -1.66106253          991.481     0.334
   5   3p1/2  1/2   1   3      -1.70936718         5204.266    -0.334
   5   3p3/2  3/2  -2   3      -1.66105175         2976.132     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.104
                                      (S)             0.105
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000170

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05980203     -2023733.953    -0.991
   6   1s1/2  1/2  -1   2    -392.05979467      2023733.963     0.991
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   7     -43.01560909      -180158.858    -0.998
   6   2s1/2  1/2  -1   3     -43.01579149       180157.827     0.998
                                                     -1.031     0.000

   6   2p3/2 -3/2  -2   9     -35.61961982       -30276.099    -0.998
   6   2p3/2 -1/2  -2   3     -35.61966657       -10089.725    -0.333
   6   2p1/2 -1/2   1   5     -36.14000289       -53015.497     0.332
   6   2p3/2  1/2  -2   3     -35.61971333        10094.284     0.332
   6   2p1/2  1/2   1   2     -36.13995718        53011.117    -0.332
   6   2p3/2  3/2  -2   2     -35.61976010        30275.922     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95746319       -25418.803    -1.000
   6   3s1/2  1/2  -1   3      -3.95792393        25419.173     1.000
                                                      0.370    -0.000

   6   3p3/2 -3/2  -2  14      -2.03840119        -3606.747    -1.000
   6   3p3/2 -1/2  -2   4      -2.03854867        -1195.024    -0.340
   6   3p1/2 -1/2   1   5      -2.10028298        -6342.283     0.339
   6   3p3/2  1/2  -2   3      -2.03869686         1209.662     0.327
   6   3p1/2  1/2   1   3      -2.10013416         6327.543    -0.327
   6   3p3/2  3/2  -2   3      -2.03884578         3606.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.647
                                      (S)            -0.651
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000044

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272877     -2312164.219    -0.990
   7   1s1/2  1/2  -1   2    -430.22277478      2312162.727     0.990
                                                     -1.492     0.000

   7   2s1/2 -1/2  -1   7     -48.06205639      -209136.404    -0.998
   7   2s1/2  1/2  -1   3     -48.07114572       209085.825     0.998
                                                    -50.579     0.000

   7   2p3/2 -3/2  -2   9     -40.11778549       -35191.317    -0.998
   7   2p3/2 -1/2  -2   4     -40.12014180       -11620.321    -0.342
   7   2p1/2 -1/2   1   5     -40.75612724       -61988.360     0.341
   7   2p3/2  1/2  -2   3     -40.12251528        11841.361     0.323
   7   2p1/2  1/2   1   3     -40.75380626        61775.992    -0.322
   7   2p3/2  3/2  -2   3     -40.12490632        35182.774     0.998
                                                      0.129     0.000

   7   3s1/2 -1/2  -1  11      -4.49394910       -29942.947    -1.000
   7   3s1/2  1/2  -1   3      -4.51525373        29964.951     1.000
                                                     22.003    -0.000

   7   3p3/2 -3/2  -2  14      -2.38647863        -4285.806    -1.000
   7   3p3/2 -1/2  -2   4      -2.39225260        -1218.904    -0.539
   7   3p1/2 -1/2   1   5      -2.47821866        -7781.893     0.539
   7   3p3/2  1/2  -2   4      -2.39893838         1886.699     0.067
   7   3p1/2  1/2   1   4      -2.47150120         7109.123    -0.067
   7   3p3/2  3/2  -2   3      -2.40718271         4290.783     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -29.937
                                      (S)           -30.068
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001869


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360903478
                  INT       -0.0360903478     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001107916
                  INT       -0.0001107916     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000174818
                  INT        0.0000174818     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037884643
                  INT       -0.0037884643     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053493796
                  INT       -0.0053493796     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000035454
                  INT       -0.0000035454     RAT   1.0000000000
 IT   3  charge   DNS        0.0114913146
                  INT        0.0114913146     RAT   1.0000000000
 IT   3  spin     DNS       -0.0068278008
                  INT       -0.0068278008     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001198332
                  INT        0.0001198332     RAT   1.0000000000
 IT   4  charge   DNS        0.0118803899
                  INT        0.0118803899     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051489222
                  INT       -0.0051489222     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001284
                  INT        0.0000001284     RAT   1.0000000003
 IT   5  charge   DNS       -0.0633447059
                  INT       -0.0633447059     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012500898
                  INT       -0.0012500898     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000489162
                  INT       -0.0000489162     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679535414
                  INT       -0.0679535414     RAT   1.0000000000
 IT   6  spin     DNS        0.0001144406
                  INT        0.0001144406     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002629847
                  INT       -0.0002629847     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597229413
                  INT       -0.0597229413     RAT   1.0000000000
 IT   7  spin     DNS        0.0095639089
                  INT        0.0095639089     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0012607546
                  INT       -0.0012607546     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199957037
 <SCF>:     TOTDOSEF    25.4155000452  TOTDOSEFX   25.4155000452

 <CHRDNS>:  TOTNOS       9.0199957037  DQ          -0.0000042963
 <CHRDNS>:  TOTDOS      25.4155000452  TOTDOSX     25.4155000452


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000430 els.
 E_F CORRECTION      0.00000017
 NEW FERMI ENERGY    0.70182168


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0049  -0.0007  -0.00000  0.00000    -2.11 s     -0.00
  p    1.2485   1.5300    0.0702  -0.0012   0.00077 -0.00003    -0.01 ns     0.00
  d    1.3178   0.3134    0.0929   0.0016  -0.00145 -0.00000    -0.01 cor   -0.00
  f    0.3636   0.0597    0.0207   0.0010  -0.00028  0.00002   -0.01
 sum   3.0129   2.9559    0.1886   0.0007  -0.00096 -0.00001    -2.15 v+c   -2.15
 E_band         1.28344032 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1059   0.5623    0.0051  -0.0009  -0.00000  0.00000    -4.73 s      2.73
  p    1.9575   0.6502    0.0432  -0.0017  -0.00039 -0.00007    -0.07 ns    -0.02
  d   16.3428   2.6147   -1.1388  -0.0296   0.08029 -0.00013     0.06 cor    2.71
  f    0.3552   0.0667    0.0193   0.0008  -0.00008  0.00003   -0.01
 sum  18.7614   3.8939   -1.0713  -0.0314   0.07982 -0.00017    -4.75 v+c   -2.05
 E_band         2.24093792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0051  -0.0013  -0.00000  0.00000    -7.05 s      6.17
  p    1.8081   0.7175    0.0538  -0.0023  -0.00023 -0.00006    -0.04 ns    -0.03
  d   13.8436   3.5963   -0.0995  -0.0677   0.01755  0.00100     0.51 cor    6.14
  f    0.3450   0.0635    0.0190   0.0008  -0.00008  0.00003   -0.01
 sum  16.0990   4.9839   -0.0215  -0.0705   0.01725  0.00098    -6.59 v+c   -0.46
 E_band         2.88506076 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6418    0.0052  -0.0014  -0.00000  0.00000    -8.10 s      8.12
  p    1.7524   0.7619    0.0580  -0.0025  -0.00015 -0.00006    -0.03 ns    -0.04
  d   11.6443   4.5954    0.4680  -0.0885  -0.00201  0.00079     0.67 cor    8.08
  f    0.3338   0.0606    0.0187   0.0008  -0.00006  0.00003   -0.01
 sum  13.8322   6.0597    0.5498  -0.0916  -0.00223  0.00076    -7.48 v+c    0.60
 E_band         3.50645428 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0158  -0.0002  -0.00000  0.00000    -0.71 s      0.11
  p    1.3977   0.7388    0.0558  -0.0017  -0.00124  0.00000     0.02 ns    -0.00
  d    9.9808   2.5881    0.5693  -0.0014  -0.02660 -0.00013    -0.02 cor    0.10
  f    0.2865   0.0697    0.0068  -0.0005   0.00009 -0.00001    0.01
 sum  11.8506   3.9449    0.6477  -0.0039  -0.02774 -0.00014    -0.71 v+c   -0.60
 E_band         2.14764409 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0164  -0.0001  -0.00000 -0.00000     0.04 s     -0.65
  p    1.3500   0.7949    0.0578  -0.0015  -0.00122  0.00000     0.01 ns     0.00
  d   15.6821   3.5845    0.9916   0.0137  -0.03283 -0.00082    -0.28 cor   -0.65
  f    0.2748   0.0666    0.0064  -0.0005   0.00009 -0.00001    0.01
 sum  17.4980   5.0345    1.0721   0.0116  -0.03396 -0.00082    -0.23 v+c   -0.87
 E_band         2.78746065 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0170   0.0029  -0.00000 -0.00000    16.78 s    -30.07
  p    1.3492   0.8248    0.0565   0.0029  -0.00119 -0.00003    -0.07 ns     0.13
  d   22.6313   4.6093    2.2642   0.3126   0.10185 -0.00556    -3.49 cor  -29.94
  f    0.2636   0.0637    0.0063  -0.0004   0.00009 -0.00000   -0.01
 sum  24.4426   6.1141    2.3441   0.3180   0.10075 -0.00559    13.21 v+c  -16.72
 E_band         3.44007671 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4155   9.0200             0.0348           -0.00120
 E_band         4.88220683 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955873495990760     
 <SCF>:   QEL    21.893920892363081     
 <SCF>:   QEL    22.983940824109869     
 <SCF>:   QEL    24.059662597341489     
 <SCF>:   QEL    21.944872460849094     
 <SCF>:   QEL    23.034513691339765     
 <SCF>:   QEL    24.114117295994625     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95587  -0.04413   0.00000    1  -0.01069   0.00749
       2   721  22  21.89392  -0.10608   0.00000    1  -0.01069   0.00749
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01069   0.00749
       4   721  24  24.05966   0.05966  -0.00000    1  -0.01069   0.00749
       5   721  22  21.94487  -0.05513  -0.00000    2   0.01069  -0.00749
       6   721  23  23.03451   0.03451  -0.00000    2   0.01069  -0.00749
       7   721  24  24.11412   0.11412  -0.00000    2   0.01069  -0.00749

     total energy       -3094.24297737

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751087
 *******************************************************************************

     rms-error for type  1:  V =  4.3359D-04     B =  1.2374D-04
     rms-error for type  2:  V =  2.2767D-04     B =  3.2493D-04
     rms-error for type  3:  V =  2.5472D-04     B =  8.7569D-04
     rms-error for type  4:  V =  4.7280D-04     B =  1.0703D-03
     rms-error for type  5:  V =  3.6450D-04     B =  3.6928D-04
     rms-error for type  6:  V =  5.5138D-04     B =  1.2187D-03
     rms-error for type  7:  V =  1.2800D-03     B =  1.6928D-03
     iter.  65     average:  V =  1.2800D-03     B =  1.6928D-03

     execution time for last iteration        13.980 sec


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


 *******************************************************************************
  65 ERR 0.128E-02 0.169E-02 EF  0.70182  0.00000 D  25.416 M   0.0348  -0.0012
     ETOT      -3094.24297737    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386476     2     2    core     -
          Al     1  13   2  s  1/2      -6.750959     2     4    core     -
          Al     1  13   2  p  1/2      -3.994001
          Al     1  13   2  p  3/2      -3.961682     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613441     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123383     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679309
          Ti     2  22   2  p  3/2     -31.256304     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361491     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677918
          Ti     2  22   3  p  3/2      -1.629848     6    18    core     -

          V      3  23   1  s  1/2    -392.025625     2     2    core     -
          V      3  23   2  s  1/2     -42.980650     2     4    core     -
          V      3  23   2  p  1/2     -36.105049
          V      3  23   2  p  3/2     -35.584754     6    10    core     -
          V      3  23   3  s  1/2      -3.927881     2    12    core     -
          V      3  23   3  p  1/2      -2.071911
          V      3  23   3  p  3/2      -2.010503     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202741     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048033     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736269
          Cr     4  24   2  p  3/2     -40.102675     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487672     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457474
          Cr     4  24   3  p  3/2      -2.380778     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652232     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165244     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720827
          Ti     5  22   2  p  3/2     -31.297839     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395202     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709360
          Ti     5  22   3  p  3/2      -1.661066     6    18    core     -

          V      6  23   1  s  1/2    -392.059798     2     2    core     -
          V      6  23   2  s  1/2     -43.015699     2     4    core     -
          V      6  23   2  p  1/2     -36.139979
          V      6  23   2  p  3/2     -35.619689     6    10    core     -
          V      6  23   3  s  1/2      -3.957692     2    12    core     -
          V      6  23   3  p  1/2      -2.100207
          V      6  23   3  p  3/2      -2.038622     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222751     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066597     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754945
          Cr     7  24   2  p  3/2     -40.121342     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504599     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473622
          Cr     7  24   3  p  3/2      -2.396828     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648857      -345271.089    -0.997
   1   1s1/2  1/2  -1   2    -109.38646369       345271.108     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097157       -23335.450    -1.000
   1   2s1/2  1/2  -1   3      -6.75094578        23335.428     1.000
                                                     -0.022     0.000

   1   2p3/2 -3/2  -2  18      -3.96169768        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96168754        -1182.092    -0.332
   1   2p1/2 -1/2   1   5      -3.99399581        -6003.595     0.332
   1   2p3/2  1/2  -2   3      -3.96167740         1180.232     0.334
   1   2p1/2  1/2   1   3      -3.99400595         6005.456    -0.334
   1   2p3/2  3/2  -2   3      -3.96166727         3543.482     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    -355.61344736     -1761356.201    -0.992
   2   1s1/2  1/2  -1   2    -355.61343387      1761356.285     0.992
                                                      0.084    -0.000

   2   2s1/2 -1/2  -1   8     -38.12366368      -154129.258    -0.999
   2   2s1/2  1/2  -1   3     -38.12310244       154132.263     0.999
                                                      3.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652847       -25846.438    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637884        -8623.230    -0.332
   2   2p1/2 -1/2   1   5     -31.67923595       -45061.089     0.331
   2   2p3/2  1/2  -2   3     -31.25622931         8607.923     0.334
   2   2p1/2  1/2   1   3     -31.67938265        45075.881    -0.333
   2   2p3/2  3/2  -2   3     -31.25607988        25846.948     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36231941       -21216.443    -1.000
   2   3s1/2  1/2  -1   3      -3.36066209        21216.093     1.000
                                                     -0.350     0.000

   2   3p3/2 -3/2  -2  14      -1.63066958        -2965.179    -1.000
   2   3p3/2 -1/2  -2   4      -1.63010951        -1018.243    -0.302
   2   3p1/2 -1/2   1   5      -1.67765631        -5155.122     0.302
   2   3p3/2  1/2  -2   4      -1.62956235          961.335     0.363
   2   3p1/2  1/2   1   4      -1.67820415         5212.110    -0.363
   2   3p3/2  3/2  -2   3      -1.62902725         2965.083     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.718
                                      (S)             2.739
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001378

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02563408     -2023733.509    -0.991
   3   1s1/2  1/2  -1   2    -392.02561570      2023733.749     0.991
                                                      0.240    -0.000

   3   2s1/2 -1/2  -1   7     -42.98143206      -180154.261    -0.998
   3   2s1/2  1/2  -1   3     -42.97986779       180162.811     0.998
                                                      8.550    -0.000

   3   2p3/2 -3/2  -2   9     -35.58537184       -30275.523    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495939       -10112.234    -0.331
   3   2p1/2 -1/2   1   5     -36.10484820       -52994.318     0.330
   3   2p3/2  1/2  -2   3     -35.58454758        10072.070     0.335
   3   2p1/2  1/2   1   3     -36.10525154        53033.016    -0.334
   3   2p3/2  3/2  -2   3     -35.58413640        30276.969     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.92991818       -25385.540    -1.000
   3   3s1/2  1/2  -1   3      -3.92584387        25382.948     1.000
                                                     -2.592     0.000

   3   3p3/2 -3/2  -2  14      -2.01249840        -3598.578    -1.000
   3   3p3/2 -1/2  -2   4      -2.01110913        -1271.471    -0.274
   3   3p1/2 -1/2   1   5      -2.07130339        -6248.162     0.273
   3   3p3/2  1/2  -2   4      -2.00978136         1139.807     0.389
   3   3p1/2  1/2   1   4      -2.07263500         6380.418    -0.389
   3   3p3/2  3/2  -2   3      -2.00850760         3597.971     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.163
                                      (S)             6.197
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001263

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20275632     -2312159.163    -0.990
   4   1s1/2  1/2  -1   2    -430.20272644      2312159.594     0.990
                                                      0.431    -0.000

   4   2s1/2 -1/2  -1   7     -48.04924041      -209102.719    -0.998
   4   2s1/2  1/2  -1   3     -48.04682551       209116.059     0.998
                                                     13.339    -0.000

   4   2p3/2 -3/2  -2   9     -40.10362452       -35185.449    -0.998
   4   2p3/2 -1/2  -2   3     -40.10299051       -11758.451    -0.330
   4   2p1/2 -1/2   1   5     -40.73596063       -61854.719     0.329
   4   2p3/2  1/2  -2   3     -40.10235775        11699.525     0.335
   4   2p1/2  1/2   1   3     -40.73657958        61911.359    -0.334
   4   2p3/2  3/2  -2   3     -40.10172621        35187.701     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49051720       -29940.844    -1.000
   4   3s1/2  1/2  -1   3      -4.48482732        29935.231     1.000
                                                     -5.613     0.000

   4   3p3/2 -3/2  -2  14      -2.38354738        -4284.556    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160999        -1524.372    -0.267
   4   3p1/2 -1/2   1   5      -2.45663858        -7464.479     0.266
   4   3p3/2  1/2  -2   4      -2.37976820         1349.921     0.395
   4   3p1/2  1/2   1   4      -2.45848845         7640.190    -0.395
   4   3p3/2  3/2  -2   3      -2.37800914         4283.294     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.121
                                      (S)             8.158
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000703

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223935     -1761353.592    -0.992
   5   1s1/2  1/2  -1   2    -355.65222442      1761353.652     0.992
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524615      -154128.686    -0.999
   5   2s1/2  1/2  -1   2     -38.16524106       154128.638     0.999
                                                     -0.048     0.000

   5   2p3/2 -3/2  -2  10     -31.29784428       -25845.822    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784089        -8615.447    -0.333
   5   2p1/2 -1/2   1   5     -31.72082523       -45066.758     0.332
   5   2p3/2  1/2  -2   3     -31.29783749         8615.097     0.333
   5   2p1/2  1/2   1   3     -31.72082870        45067.119    -0.332
   5   2p3/2  3/2  -2   2     -31.29783409        25845.812     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39521337       -21263.305    -1.000
   5   3s1/2  1/2  -1   3      -3.39518964        21263.399     1.000
                                                      0.094    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108254        -2976.092    -1.000
   5   3p3/2 -1/2  -2   3      -1.66107174         -992.596    -0.333
   5   3p1/2 -1/2   1   5      -1.70935501        -5203.190     0.332
   5   3p3/2  1/2  -2   3      -1.66106094          991.480     0.334
   5   3p1/2  1/2   1   3      -1.70936559         5204.265    -0.334
   5   3p3/2  3/2  -2   3      -1.66105015         2976.131     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.106
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000171

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05980137     -2023733.954    -0.991
   6   1s1/2  1/2  -1   2    -392.05979399      2023733.965     0.991
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   7     -43.01560641      -180158.865    -0.998
   6   2s1/2  1/2  -1   3     -43.01579121       180157.821     0.998
                                                     -1.044     0.000

   6   2p3/2 -3/2  -2   9     -35.61961748       -30276.100    -0.998
   6   2p3/2 -1/2  -2   3     -35.61966485       -10089.695    -0.333
   6   2p1/2 -1/2   1   5     -36.14000179       -53015.527     0.332
   6   2p3/2  1/2  -2   3     -35.61971223        10094.314     0.332
   6   2p1/2  1/2   1   2     -36.13995547        53011.089    -0.332
   6   2p3/2  3/2  -2   2     -35.61975962        30275.921     0.998
                                                      0.003     0.000

   6   3s1/2 -1/2  -1  10      -3.95745901       -25418.799    -1.000
   6   3s1/2  1/2  -1   3      -3.95792591        25419.173     1.000
                                                      0.374    -0.000

   6   3p3/2 -3/2  -2  14      -2.03839714        -3606.747    -1.000
   6   3p3/2 -1/2  -2   4      -2.03854660        -1194.927    -0.340
   6   3p1/2 -1/2   1   5      -2.10028294        -6342.379     0.340
   6   3p3/2  1/2  -2   3      -2.03869679         1209.763     0.327
   6   3p1/2  1/2   1   3      -2.10013212         6327.441    -0.327
   6   3p3/2  3/2  -2   3      -2.03884772         3606.850     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.656
                                      (S)            -0.660
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272764     -2312164.227    -0.990
   7   1s1/2  1/2  -1   2    -430.22277383      2312162.730     0.990
                                                     -1.497     0.000

   7   2s1/2 -1/2  -1   7     -48.06203607      -209136.498    -0.998
   7   2s1/2  1/2  -1   3     -48.07115773       209085.739     0.998
                                                    -50.759     0.000

   7   2p3/2 -3/2  -2   9     -40.11776897       -35191.333    -0.998
   7   2p3/2 -1/2  -2   4     -40.12013360       -11619.942    -0.342
   7   2p1/2 -1/2   1   5     -40.75612766       -61988.727     0.341
   7   2p3/2  1/2  -2   3     -40.12251553        11841.767     0.323
   7   2p1/2  1/2   1   3     -40.75379843        61775.604    -0.322
   7   2p3/2  3/2  -2   3     -40.12491514        35182.760     0.998
                                                      0.130     0.000

   7   3s1/2 -1/2  -1  11      -4.49390880       -29942.897    -1.000
   7   3s1/2  1/2  -1   3      -4.51528927        29964.978     1.000
                                                     22.081    -0.000

   7   3p3/2 -3/2  -2  14      -2.38643968        -4285.795    -1.000
   7   3p3/2 -1/2  -2   4      -2.39223062        -1218.507    -0.540
   7   3p1/2 -1/2   1   5      -2.47823650        -7782.294     0.539
   7   3p3/2  1/2  -2   4      -2.39893872         1888.785     0.066
   7   3p1/2  1/2   1   4      -2.47149659         7107.023    -0.066
   7   3p3/2  3/2  -2   3      -2.40721749         4290.789     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -30.044
                                      (S)           -30.176
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001875


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360892436
                  INT       -0.0360892436     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001110281
                  INT       -0.0001110281     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000175354
                  INT        0.0000175354     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037899271
                  INT       -0.0037899271     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053690342
                  INT       -0.0053690342     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000034627
                  INT       -0.0000034627     RAT   1.0000000000
 IT   3  charge   DNS        0.0114929043
                  INT        0.0114929043     RAT   1.0000000000
 IT   3  spin     DNS       -0.0068533426
                  INT       -0.0068533426     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001203354
                  INT        0.0001203354     RAT   1.0000000000
 IT   4  charge   DNS        0.0118819618
                  INT        0.0118819618     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051671828
                  INT       -0.0051671828     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000891
                  INT        0.0000000891     RAT   0.9999999996
 IT   5  charge   DNS       -0.0633419172
                  INT       -0.0633419172     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012539342
                  INT       -0.0012539342     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000490377
                  INT       -0.0000490377     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679486669
                  INT       -0.0679486669     RAT   1.0000000000
 IT   6  spin     DNS        0.0001168241
                  INT        0.0001168241     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002639345
                  INT       -0.0002639345     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597053278
                  INT       -0.0597053278     RAT   1.0000000000
 IT   7  spin     DNS        0.0096007156
                  INT        0.0096007156     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0012647262
                  INT       -0.0012647262     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199983691
 <SCF>:     TOTDOSEF    25.4155940790  TOTDOSEFX   25.4155940790

 <CHRDNS>:  TOTNOS       9.0199983691  DQ          -0.0000016309
 <CHRDNS>:  TOTDOS      25.4155940790  TOTDOSX     25.4155940790


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000163 els.
 E_F CORRECTION      0.00000006
 NEW FERMI ENERGY    0.70182175


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0049  -0.0007  -0.00000  0.00000    -2.12 s     -0.00
  p    1.2485   1.5300    0.0704  -0.0012   0.00077 -0.00003    -0.01 ns     0.00
  d    1.3178   0.3134    0.0932   0.0016  -0.00146 -0.00000    -0.01 cor   -0.00
  f    0.3636   0.0597    0.0208   0.0010  -0.00028  0.00002   -0.01
 sum   3.0129   2.9559    0.1893   0.0007  -0.00097 -0.00001    -2.16 v+c   -2.16
 E_band         1.28344289 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1059   0.5623    0.0051  -0.0009  -0.00000  0.00000    -4.75 s      2.74
  p    1.9576   0.6502    0.0434  -0.0017  -0.00039 -0.00007    -0.07 ns    -0.02
  d   16.3442   2.6147   -1.1432  -0.0297   0.08058 -0.00013     0.06 cor    2.72
  f    0.3552   0.0667    0.0194   0.0008  -0.00008  0.00003   -0.01
 sum  18.7629   3.8939   -1.0753  -0.0315   0.08011 -0.00017    -4.77 v+c   -2.05
 E_band         2.24092466 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0051  -0.0013  -0.00000  0.00000    -7.08 s      6.20
  p    1.8082   0.7175    0.0541  -0.0023  -0.00023 -0.00006    -0.04 ns    -0.03
  d   13.8444   3.5963   -0.0997  -0.0680   0.01758  0.00101     0.51 cor    6.16
  f    0.3449   0.0635    0.0191   0.0008  -0.00008  0.00003   -0.01
 sum  16.0999   4.9839   -0.0214  -0.0708   0.01728  0.00098    -6.62 v+c   -0.45
 E_band         2.88505546 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6418    0.0052  -0.0014  -0.00000  0.00000    -8.14 s      8.16
  p    1.7524   0.7619    0.0582  -0.0025  -0.00015 -0.00006    -0.03 ns    -0.04
  d   11.6449   4.5953    0.4701  -0.0889  -0.00206  0.00079     0.67 cor    8.12
  f    0.3338   0.0606    0.0187   0.0008  -0.00006  0.00003   -0.01
 sum  13.8328   6.0597    0.5522  -0.0920  -0.00227  0.00076    -7.51 v+c    0.61
 E_band         3.50644957 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0159  -0.0002  -0.00000  0.00000    -0.71 s      0.11
  p    1.3978   0.7388    0.0560  -0.0017  -0.00124  0.00000     0.02 ns    -0.00
  d    9.9809   2.5881    0.5715  -0.0014  -0.02669 -0.00013    -0.02 cor    0.10
  f    0.2865   0.0697    0.0069  -0.0005   0.00009 -0.00001    0.01
 sum  11.8508   3.9449    0.6503  -0.0039  -0.02784 -0.00014    -0.71 v+c   -0.60
 E_band         2.14764136 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0165  -0.0001  -0.00000 -0.00000     0.04 s     -0.66
  p    1.3500   0.7949    0.0580  -0.0015  -0.00122  0.00000     0.01 ns     0.00
  d   15.6821   3.5845    0.9955   0.0138  -0.03295 -0.00082    -0.28 cor   -0.66
  f    0.2748   0.0666    0.0064  -0.0005   0.00009 -0.00001    0.01
 sum  17.4980   5.0345    1.0763   0.0117  -0.03408 -0.00083    -0.22 v+c   -0.88
 E_band         2.78746141 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0171   0.0029  -0.00000 -0.00000    16.85 s    -30.18
  p    1.3493   0.8248    0.0568   0.0029  -0.00119 -0.00003    -0.07 ns     0.13
  d   22.6297   4.6094    2.2719   0.3138   0.10225 -0.00557    -3.50 cor  -30.04
  f    0.2636   0.0637    0.0064  -0.0004   0.00009 -0.00000   -0.01
 sum  24.4411   6.1142    2.3521   0.3191   0.10115 -0.00561    13.26 v+c  -16.78
 E_band         3.44009758 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4156   9.0200             0.0349           -0.00120
 E_band         4.88220921 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955876709106864     
 <SCF>:   QEL    21.893898807641378     
 <SCF>:   QEL    22.983928650336811     
 <SCF>:   QEL    24.059650792107615     
 <SCF>:   QEL    21.944864137469736     
 <SCF>:   QEL    23.034509728459529     
 <SCF>:   QEL    24.114159366467870     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412  -0.00000    1  -0.01070   0.00749
       2   721  22  21.89390  -0.10610   0.00000    1  -0.01070   0.00749
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01070   0.00749
       4   721  24  24.05965   0.05965   0.00000    1  -0.01070   0.00749
       5   721  22  21.94486  -0.05514  -0.00000    2   0.01070  -0.00749
       6   721  23  23.03451   0.03451  -0.00000    2   0.01070  -0.00749
       7   721  24  24.11416   0.11416   0.00000    2   0.01070  -0.00749

     total energy       -3094.24297755

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751087
 *******************************************************************************

     rms-error for type  1:  V =  3.7203D-04     B =  1.2390D-04
     rms-error for type  2:  V =  1.5069D-04     B =  3.2337D-04
     rms-error for type  3:  V =  1.8583D-04     B =  8.7455D-04
     rms-error for type  4:  V =  3.8275D-04     B =  1.0699D-03
     rms-error for type  5:  V =  2.1019D-04     B =  3.6865D-04
     rms-error for type  6:  V =  4.4264D-04     B =  1.2212D-03
     rms-error for type  7:  V =  7.9067D-04     B =  1.6994D-03
     iter.  66     average:  V =  7.9067D-04     B =  1.6994D-03

     execution time for last iteration        13.985 sec


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


 *******************************************************************************
  66 ERR 0.791E-03 0.170E-02 EF  0.70182  0.00000 D  25.416 M   0.0349  -0.0012
     ETOT      -3094.24297755    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386477     2     2    core     -
          Al     1  13   2  s  1/2      -6.750958     2     4    core     -
          Al     1  13   2  p  1/2      -3.994001
          Al     1  13   2  p  3/2      -3.961682     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613433     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123381     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679306
          Ti     2  22   2  p  3/2     -31.256301     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361490     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677917
          Ti     2  22   3  p  3/2      -1.629848     6    18    core     -

          V      3  23   1  s  1/2    -392.025618     2     2    core     -
          V      3  23   2  s  1/2     -42.980648     2     4    core     -
          V      3  23   2  p  1/2     -36.105047
          V      3  23   2  p  3/2     -35.584752     6    10    core     -
          V      3  23   3  s  1/2      -3.927881     2    12    core     -
          V      3  23   3  p  1/2      -2.071912
          V      3  23   3  p  3/2      -2.010503     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202732     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048031     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736266
          Cr     4  24   2  p  3/2     -40.102673     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457475
          Cr     4  24   3  p  3/2      -2.380779     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652232     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165245     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720828
          Ti     5  22   2  p  3/2     -31.297840     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395202     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709361
          Ti     5  22   3  p  3/2      -1.661067     6    18    core     -

          V      6  23   1  s  1/2    -392.059797     2     2    core     -
          V      6  23   2  s  1/2     -43.015700     2     4    core     -
          V      6  23   2  p  1/2     -36.139979
          V      6  23   2  p  3/2     -35.619689     6    10    core     -
          V      6  23   3  s  1/2      -3.957693     2    12    core     -
          V      6  23   3  p  1/2      -2.100207
          V      6  23   3  p  3/2      -2.038623     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222749     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066602     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754949
          Cr     7  24   2  p  3/2     -40.121346     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504603     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473626
          Cr     7  24   3  p  3/2      -2.396832     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648913      -345271.089    -0.997
   1   1s1/2  1/2  -1   2    -109.38646436       345271.108     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097119       -23335.451    -1.000
   1   2s1/2  1/2  -1   3      -6.75094551        23335.428     1.000
                                                     -0.022     0.000

   1   2p3/2 -3/2  -2  18      -3.96169743        -3543.483    -1.000
   1   2p3/2 -1/2  -2   4      -3.96168733        -1182.089    -0.332
   1   2p1/2 -1/2   1   5      -3.99399564        -6003.599     0.332
   1   2p3/2  1/2  -2   3      -3.96167723         1180.236     0.334
   1   2p1/2  1/2   1   3      -3.99400575         6005.453    -0.334
   1   2p3/2  3/2  -2   3      -3.96166714         3543.483     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    -355.61344021     -1761356.195    -0.992
   2   1s1/2  1/2  -1   2    -355.61342678      1761356.278     0.992
                                                      0.083    -0.000

   2   2s1/2 -1/2  -1   8     -38.12365944      -154129.259    -0.999
   2   2s1/2  1/2  -1   3     -38.12310166       154132.246     0.999
                                                      2.987    -0.000

   2   2p3/2 -3/2  -2  10     -31.25652410       -25846.438    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637539        -8623.182    -0.332
   2   2p1/2 -1/2   1   5     -31.67923338       -45061.131     0.331
   2   2p3/2  1/2  -2   3     -31.25622678         8607.969     0.334
   2   2p1/2  1/2   1   3     -31.67937917        45075.832    -0.333
   2   2p3/2  3/2  -2   3     -31.25607826        25846.944     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36231354       -21216.442    -1.000
   2   3s1/2  1/2  -1   3      -3.36066647        21216.094     1.000
                                                     -0.348     0.000

   2   3p3/2 -3/2  -2  14      -1.63066372        -2965.179    -1.000
   2   3p3/2 -1/2  -2   4      -1.63010720        -1018.050    -0.303
   2   3p1/2 -1/2   1   5      -1.67765707        -5155.315     0.302
   2   3p3/2  1/2  -2   4      -1.62956342          961.493     0.363
   2   3p1/2  1/2   1   4      -1.67820153         5211.952    -0.363
   2   3p3/2  3/2  -2   3      -1.62903154         2965.084     1.000
                                                     -0.016     0.000

  ---------------------------------------------------------
                                                      2.701
                                      (S)             2.722
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001370

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02562729     -2023733.503    -0.991
   3   1s1/2  1/2  -1   2    -392.02560899      2023733.741     0.991
                                                      0.238    -0.000

   3   2s1/2 -1/2  -1   7     -42.98142531      -180154.279    -0.998
   3   2s1/2  1/2  -1   3     -42.97987092       180162.774     0.998
                                                      8.496    -0.000

   3   2p3/2 -3/2  -2   9     -35.58536560       -30275.525    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495575       -10112.105    -0.331
   3   2p1/2 -1/2   1   5     -36.10484708       -52994.437     0.330
   3   2p3/2  1/2  -2   3     -35.58454654        10072.195     0.335
   3   2p1/2  1/2   1   3     -36.10524787        53032.892    -0.334
   3   2p3/2  3/2  -2   3     -35.58413795        30276.962     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.92990561       -25385.532    -1.000
   3   3s1/2  1/2  -1   3      -3.92585703        25382.957     1.000
                                                     -2.575     0.000

   3   3p3/2 -3/2  -2  14      -2.01248603        -3598.576    -1.000
   3   3p3/2 -1/2  -2   4      -2.01110592        -1270.976    -0.274
   3   3p1/2 -1/2   1   5      -2.07130709        -6248.660     0.274
   3   3p3/2  1/2  -2   4      -2.00978650         1140.146     0.389
   3   3p1/2  1/2   1   4      -2.07263033         6380.077    -0.389
   3   3p3/2  3/2  -2   3      -2.00852043         3597.973     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.124
                                      (S)             6.158
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001256

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20274735     -2312159.153    -0.990
   4   1s1/2  1/2  -1   2    -430.20271764      2312159.581     0.990
                                                      0.428    -0.000

   4   2s1/2 -1/2  -1   7     -48.04923069      -209102.751    -0.998
   4   2s1/2  1/2  -1   3     -48.04683227       209116.000     0.998
                                                     13.248    -0.000

   4   2p3/2 -3/2  -2   9     -40.10361575       -35185.453    -0.998
   4   2p3/2 -1/2  -2   3     -40.10298608       -11758.247    -0.330
   4   2p1/2 -1/2   1   5     -40.73596036       -61854.908     0.329
   4   2p3/2  1/2  -2   3     -40.10235763        11699.723     0.335
   4   2p1/2  1/2   1   3     -40.73657509        61911.163    -0.334
   4   2p3/2  3/2  -2   3     -40.10173039        35187.690     0.998
                                                     -0.034    -0.000

   4   3s1/2 -1/2  -1  11      -4.49049833       -29940.828    -1.000
   4   3s1/2  1/2  -1   3      -4.48484719        29935.254     1.000
                                                     -5.574     0.000

   4   3p3/2 -3/2  -2  14      -2.38352892        -4284.552    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160534        -1523.652    -0.267
   4   3p1/2 -1/2   1   5      -2.45664403        -7465.205     0.267
   4   3p3/2  1/2  -2   4      -2.37977603         1350.393     0.395
   4   3p1/2  1/2   1   4      -2.45848137         7639.714    -0.394
   4   3p3/2  3/2  -2   3      -2.37802836         4283.299     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.066
                                      (S)             8.103
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000699

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223902     -1761353.590    -0.992
   5   1s1/2  1/2  -1   2    -355.65222417      1761353.649     0.992
                                                      0.060    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524747      -154128.683    -0.999
   5   2s1/2  1/2  -1   2     -38.16524213       154128.637     0.999
                                                     -0.046     0.000

   5   2p3/2 -3/2  -2  10     -31.29784543       -25845.821    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784198        -8615.450    -0.333
   5   2p1/2 -1/2   1   5     -31.72082626       -45066.755     0.332
   5   2p3/2  1/2  -2   3     -31.29783854         8615.094     0.333
   5   2p1/2  1/2   1   3     -31.72082979        45067.121    -0.332
   5   2p3/2  3/2  -2   2     -31.29783509        25845.811     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39521424       -21263.308    -1.000
   5   3s1/2  1/2  -1   3      -3.39518986        21263.401     1.000
                                                      0.093    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108332        -2976.092    -1.000
   5   3p3/2 -1/2  -2   3      -1.66107232         -992.606    -0.333
   5   3p1/2 -1/2   1   5      -1.70935541        -5203.181     0.332
   5   3p3/2  1/2  -2   3      -1.66106133          991.470     0.334
   5   3p1/2  1/2   1   3      -1.70936619         5204.277    -0.334
   5   3p3/2  3/2  -2   3      -1.66105034         2976.131     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.105
                                      (S)             0.106
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000170

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05980035     -2023733.951    -0.991
   6   1s1/2  1/2  -1   2    -392.05979300      2023733.961     0.991
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   7     -43.01560762      -180158.861    -0.998
   6   2s1/2  1/2  -1   3     -43.01579201       180157.819     0.998
                                                     -1.042     0.000

   6   2p3/2 -3/2  -2   9     -35.61961845       -30276.099    -0.998
   6   2p3/2 -1/2  -2   3     -35.61966572       -10089.699    -0.333
   6   2p1/2 -1/2   1   5     -36.14000255       -53015.521     0.332
   6   2p3/2  1/2  -2   3     -35.61971300        10094.309     0.332
   6   2p1/2  1/2   1   2     -36.13995633        53011.092    -0.332
   6   2p3/2  3/2  -2   2     -35.61976029        30275.921     0.998
                                                      0.003     0.000

   6   3s1/2 -1/2  -1  10      -3.95746008       -25418.802    -1.000
   6   3s1/2  1/2  -1   3      -3.95792598        25419.176     1.000
                                                      0.374    -0.000

   6   3p3/2 -3/2  -2  14      -2.03839811        -3606.747    -1.000
   6   3p3/2 -1/2  -2   4      -2.03854725        -1194.943    -0.340
   6   3p1/2 -1/2   1   5      -2.10028328        -6342.365     0.340
   6   3p3/2  1/2  -2   3      -2.03869712         1209.747     0.327
   6   3p1/2  1/2   1   3      -2.10013277         6327.458    -0.327
   6   3p3/2  3/2  -2   3      -2.03884773         3606.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.655
                                      (S)            -0.658
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272626     -2312164.213    -0.990
   7   1s1/2  1/2  -1   2    -430.22277218      2312162.724     0.990
                                                     -1.489     0.000

   7   2s1/2 -1/2  -1   7     -48.06206675      -209136.344    -0.998
   7   2s1/2  1/2  -1   3     -48.07113693       209085.871     0.998
                                                    -50.473     0.000

   7   2p3/2 -3/2  -2   9     -40.11779340       -35191.306    -0.998
   7   2p3/2 -1/2  -2   4     -40.12014478       -11620.546    -0.342
   7   2p1/2 -1/2   1   5     -40.75612510       -61988.141     0.341
   7   2p3/2  1/2  -2   3     -40.12251326        11841.120     0.323
   7   2p1/2  1/2   1   3     -40.75380901        61776.221    -0.322
   7   2p3/2  3/2  -2   3     -40.12489923        35182.781     0.998
                                                      0.129     0.000

   7   3s1/2 -1/2  -1  11      -4.49397322       -29942.972    -1.000
   7   3s1/2  1/2  -1   3      -4.51523295        29964.929     1.000
                                                     21.957    -0.000

   7   3p3/2 -3/2  -2  14      -2.38650206        -4285.812    -1.000
   7   3p3/2 -1/2  -2   4      -2.39226598        -1219.140    -0.539
   7   3p1/2 -1/2   1   5      -2.47820849        -7781.653     0.538
   7   3p3/2  1/2  -2   4      -2.39893854         1885.466     0.067
   7   3p1/2  1/2   1   4      -2.47150431         7110.362    -0.067
   7   3p3/2  3/2  -2   3      -2.40716252         4290.778     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -29.874
                                      (S)           -30.005
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001866


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360908394
                  INT       -0.0360908394     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001105789
                  INT       -0.0001105789     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000174533
                  INT        0.0000174533     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037892787
                  INT       -0.0037892787     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053390049
                  INT       -0.0053390049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000035657
                  INT       -0.0000035657     RAT   1.0000000000
 IT   3  charge   DNS        0.0114900631
                  INT        0.0114900631     RAT   1.0000000000
 IT   3  spin     DNS       -0.0068148787
                  INT       -0.0068148787     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001195908
                  INT        0.0001195908     RAT   1.0000000000
 IT   4  charge   DNS        0.0118796010
                  INT        0.0118796010     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051391877
                  INT       -0.0051391877     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001019
                  INT        0.0000001019     RAT   1.0000000003
 IT   5  charge   DNS       -0.0633458774
                  INT       -0.0633458774     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012477436
                  INT       -0.0012477436     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000488175
                  INT       -0.0000488175     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679552757
                  INT       -0.0679552757     RAT   1.0000000000
 IT   6  spin     DNS        0.0001148452
                  INT        0.0001148452     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002626121
                  INT       -0.0002626121     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597300386
                  INT       -0.0597300386     RAT   1.0000000000
 IT   7  spin     DNS        0.0095451266
                  INT        0.0095451266     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0012584974
                  INT       -0.0012584974     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199872616
 <SCF>:     TOTDOSEF    25.4156698529  TOTDOSEFX   25.4156698529

 <CHRDNS>:  TOTNOS       9.0199872616  DQ          -0.0000127384
 <CHRDNS>:  TOTDOS      25.4156698529  TOTDOSX     25.4156698529


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001274 els.
 E_F CORRECTION      0.00000050
 NEW FERMI ENERGY    0.70182225


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0049  -0.0007  -0.00000  0.00000    -2.11 s     -0.00
  p    1.2485   1.5300    0.0700  -0.0012   0.00077 -0.00003    -0.01 ns     0.00
  d    1.3179   0.3134    0.0927   0.0016  -0.00145 -0.00000    -0.01 cor   -0.00
  f    0.3637   0.0597    0.0207   0.0010  -0.00028  0.00002   -0.01
 sum   3.0129   2.9559    0.1883   0.0007  -0.00096 -0.00001    -2.14 v+c   -2.15
 E_band         1.28344170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1059   0.5623    0.0051  -0.0009  -0.00000  0.00000    -4.72 s      2.72
  p    1.9575   0.6502    0.0431  -0.0017  -0.00039 -0.00007    -0.07 ns    -0.02
  d   16.3422   2.6147   -1.1367  -0.0295   0.08014 -0.00013     0.06 cor    2.70
  f    0.3552   0.0667    0.0193   0.0008  -0.00007  0.00003   -0.01
 sum  18.7608   3.8939   -1.0693  -0.0313   0.07967 -0.00017    -4.75 v+c   -2.04
 E_band         2.24092989 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0051  -0.0013  -0.00000  0.00000    -7.04 s      6.16
  p    1.8081   0.7175    0.0537  -0.0023  -0.00023 -0.00006    -0.04 ns    -0.03
  d   13.8434   3.5963   -0.0994  -0.0676   0.01751  0.00100     0.51 cor    6.12
  f    0.3450   0.0635    0.0190   0.0008  -0.00008  0.00003   -0.01
 sum  16.0988   4.9839   -0.0215  -0.0704   0.01721  0.00097    -6.58 v+c   -0.45
 E_band         2.88505683 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6418    0.0052  -0.0014  -0.00000  0.00000    -8.09 s      8.10
  p    1.7524   0.7619    0.0578  -0.0025  -0.00015 -0.00006    -0.03 ns    -0.04
  d   11.6442   4.5953    0.4671  -0.0884  -0.00201  0.00078     0.67 cor    8.07
  f    0.3338   0.0606    0.0186   0.0008  -0.00006  0.00003   -0.01
 sum  13.8321   6.0597    0.5488  -0.0914  -0.00223  0.00076    -7.46 v+c    0.60
 E_band         3.50645108 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0158  -0.0002  -0.00000  0.00000    -0.71 s      0.11
  p    1.3977   0.7388    0.0557  -0.0017  -0.00124  0.00000     0.02 ns    -0.00
  d    9.9808   2.5881    0.5682  -0.0014  -0.02655 -0.00013    -0.02 cor    0.11
  f    0.2865   0.0697    0.0068  -0.0005   0.00009 -0.00001    0.01
 sum  11.8506   3.9449    0.6465  -0.0039  -0.02770 -0.00014    -0.71 v+c   -0.60
 E_band         2.14764064 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0164  -0.0001  -0.00000 -0.00000     0.04 s     -0.66
  p    1.3500   0.7949    0.0577  -0.0015  -0.00122  0.00000     0.01 ns     0.00
  d   15.6822   3.5845    0.9899   0.0137  -0.03278 -0.00082    -0.28 cor   -0.65
  f    0.2748   0.0666    0.0064  -0.0005   0.00009 -0.00001    0.01
 sum  17.4981   5.0345    1.0703   0.0116  -0.03391 -0.00082    -0.22 v+c   -0.88
 E_band         2.78745946 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0170   0.0029  -0.00000 -0.00000    16.75 s    -30.00
  p    1.3492   0.8248    0.0564   0.0029  -0.00119 -0.00003    -0.07 ns     0.13
  d   22.6323   4.6094    2.2600   0.3120   0.10163 -0.00554    -3.48 cor  -29.87
  f    0.2636   0.0637    0.0063  -0.0004   0.00009 -0.00000   -0.01
 sum  24.4436   6.1142    2.3397   0.3173   0.10053 -0.00558    13.19 v+c  -16.69
 E_band         3.44010165 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4157   9.0200             0.0347           -0.00120
 E_band         4.88220944 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955876867637691     
 <SCF>:   QEL    21.893905070675125     
 <SCF>:   QEL    22.983931443486501     
 <SCF>:   QEL    24.059652723321783     
 <SCF>:   QEL    21.944864679423631     
 <SCF>:   QEL    23.034508706129333     
 <SCF>:   QEL    24.114153923358010     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412  -0.00000    1  -0.01069   0.00749
       2   721  22  21.89391  -0.10609   0.00000    1  -0.01069   0.00749
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01069   0.00749
       4   721  24  24.05965   0.05965  -0.00000    1  -0.01069   0.00749
       5   721  22  21.94486  -0.05514  -0.00000    2   0.01069  -0.00749
       6   721  23  23.03451   0.03451  -0.00000    2   0.01069  -0.00749
       7   721  24  24.11415   0.11415  -0.00000    2   0.01069  -0.00749

     total energy       -3094.24297731

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751087
 *******************************************************************************

     rms-error for type  1:  V =  3.7023D-04     B =  1.2408D-04
     rms-error for type  2:  V =  1.4770D-04     B =  3.2510D-04
     rms-error for type  3:  V =  1.9000D-04     B =  8.7351D-04
     rms-error for type  4:  V =  3.8141D-04     B =  1.0679D-03
     rms-error for type  5:  V =  2.3532D-04     B =  3.6589D-04
     rms-error for type  6:  V =  4.4961D-04     B =  1.2110D-03
     rms-error for type  7:  V =  8.6735D-04     B =  1.6906D-03
     iter.  67     average:  V =  8.6735D-04     B =  1.6906D-03

     execution time for last iteration        13.989 sec


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


 *******************************************************************************
  67 ERR 0.867E-03 0.169E-02 EF  0.70182  0.00000 D  25.416 M   0.0347  -0.0012
     ETOT      -3094.24297731    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386477     2     2    core     -
          Al     1  13   2  s  1/2      -6.750958     2     4    core     -
          Al     1  13   2  p  1/2      -3.994001
          Al     1  13   2  p  3/2      -3.961682     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613427     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123378     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679303
          Ti     2  22   2  p  3/2     -31.256298     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361489     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677916
          Ti     2  22   3  p  3/2      -1.629846     6    18    core     -

          V      3  23   1  s  1/2    -392.025613     2     2    core     -
          V      3  23   2  s  1/2     -42.980647     2     4    core     -
          V      3  23   2  p  1/2     -36.105045
          V      3  23   2  p  3/2     -35.584750     6    10    core     -
          V      3  23   3  s  1/2      -3.927882     2    12    core     -
          V      3  23   3  p  1/2      -2.071912
          V      3  23   3  p  3/2      -2.010503     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202725     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048030     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736265
          Cr     4  24   2  p  3/2     -40.102671     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487673     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457475
          Cr     4  24   3  p  3/2      -2.380779     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652231     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165246     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720829
          Ti     5  22   2  p  3/2     -31.297841     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395202     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709361
          Ti     5  22   3  p  3/2      -1.661067     6    18    core     -

          V      6  23   1  s  1/2    -392.059796     2     2    core     -
          V      6  23   2  s  1/2     -43.015701     2     4    core     -
          V      6  23   2  p  1/2     -36.139980
          V      6  23   2  p  3/2     -35.619690     6    10    core     -
          V      6  23   3  s  1/2      -3.957694     2    12    core     -
          V      6  23   3  p  1/2      -2.100208
          V      6  23   3  p  3/2      -2.038623     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222750     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066608     2     4    core     -
          Cr     7  24   2  p  1/2     -40.754955
          Cr     7  24   2  p  3/2     -40.121351     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504608     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473630
          Cr     7  24   3  p  3/2      -2.396836     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648958      -345271.088    -0.997
   1   1s1/2  1/2  -1   2    -109.38646493       345271.107     0.997
                                                      0.019    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097094       -23335.451    -1.000
   1   2s1/2  1/2  -1   3      -6.75094537        23335.429     1.000
                                                     -0.022     0.000

   1   2p3/2 -3/2  -2  18      -3.96169729        -3543.484    -1.000
   1   2p3/2 -1/2  -2   4      -3.96168723        -1182.085    -0.332
   1   2p1/2 -1/2   1   5      -3.99399558        -6003.603     0.332
   1   2p3/2  1/2  -2   3      -3.96167717         1180.240     0.334
   1   2p1/2  1/2   1   3      -3.99400565         6005.449    -0.334
   1   2p3/2  3/2  -2   3      -3.96166712         3543.483     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    -355.61343348     -1761356.190    -0.992
   2   1s1/2  1/2  -1   2    -355.61342012      1761356.273     0.992
                                                      0.083    -0.000

   2   2s1/2 -1/2  -1   8     -38.12365483      -154129.261    -0.999
   2   2s1/2  1/2  -1   3     -38.12310051       154132.230     0.999
                                                      2.968    -0.000

   2   2p3/2 -3/2  -2  10     -31.25651944       -25846.438    -0.998
   2   2p3/2 -1/2  -2   3     -31.25637165        -8623.134    -0.332
   2   2p1/2 -1/2   1   5     -31.67923051       -45061.174     0.331
   2   2p3/2  1/2  -2   3     -31.25622395         8608.015     0.334
   2   2p1/2  1/2   1   3     -31.67937541        45075.784    -0.333
   2   2p3/2  3/2  -2   3     -31.25607636        25846.941     0.998
                                                     -0.006    -0.000

   2   3s1/2 -1/2  -1  11      -3.36230723       -21216.441    -1.000
   2   3s1/2  1/2  -1   3      -3.36067038        21216.095     1.000
                                                     -0.346     0.000

   2   3p3/2 -3/2  -2  14      -1.63065745        -2965.178    -1.000
   2   3p3/2 -1/2  -2   4      -1.63010445        -1017.857    -0.303
   2   3p1/2 -1/2   1   5      -1.67765739        -5155.508     0.303
   2   3p3/2  1/2  -2   4      -1.62956404          961.652     0.363
   2   3p1/2  1/2   1   4      -1.67819847         5211.793    -0.363
   2   3p3/2  3/2  -2   3      -1.62903540         2965.084     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      2.684
                                      (S)             2.705
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001361

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02562190     -2023733.497    -0.991
   3   1s1/2  1/2  -1   2    -392.02560369      2023733.734     0.991
                                                      0.237    -0.000

   3   2s1/2 -1/2  -1   7     -42.98141884      -180154.299    -0.998
   3   2s1/2  1/2  -1   3     -42.97987455       180162.739     0.998
                                                      8.440    -0.000

   3   2p3/2 -3/2  -2   9     -35.58535977       -30275.528    -0.998
   3   2p3/2 -1/2  -2   3     -35.58495258       -10111.974    -0.331
   3   2p1/2 -1/2   1   5     -36.10484648       -52994.560     0.330
   3   2p3/2  1/2  -2   3     -35.58454602        10072.323     0.335
   3   2p1/2  1/2   1   3     -36.10524468        53032.765    -0.334
   3   2p3/2  3/2  -2   3     -35.58414008        30276.956     0.998
                                                     -0.019    -0.000

   3   3s1/2 -1/2  -1  10      -3.92989266       -25385.524    -1.000
   3   3s1/2  1/2  -1   3      -3.92587037        25382.966     1.000
                                                     -2.558     0.000

   3   3p3/2 -3/2  -2  14      -2.01247331        -3598.574    -1.000
   3   3p3/2 -1/2  -2   4      -2.01110253        -1270.471    -0.274
   3   3p1/2 -1/2   1   5      -2.07131077        -6249.167     0.274
   3   3p3/2  1/2  -2   4      -2.00979165         1140.493     0.388
   3   3p1/2  1/2   1   4      -2.07262545         6379.729    -0.388
   3   3p3/2  3/2  -2   3      -2.00853344         3597.975     1.000
                                                     -0.015     0.000

  ---------------------------------------------------------
                                                      6.085
                                      (S)             6.119
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001248

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20274023     -2312159.145    -0.990
   4   1s1/2  1/2  -1   2    -430.20271071      2312159.570     0.990
                                                      0.425    -0.000

   4   2s1/2 -1/2  -1   7     -48.04922107      -209102.788    -0.998
   4   2s1/2  1/2  -1   3     -48.04683972       209115.941     0.998
                                                     13.154    -0.000

   4   2p3/2 -3/2  -2   9     -40.10360731       -35185.459    -0.998
   4   2p3/2 -1/2  -2   3     -40.10298212       -11758.036    -0.330
   4   2p1/2 -1/2   1   5     -40.73596074       -61855.106     0.329
   4   2p3/2  1/2  -2   3     -40.10235814        11699.929     0.335
   4   2p1/2  1/2   1   3     -40.73657110        61910.960    -0.334
   4   2p3/2  3/2  -2   3     -40.10173535        35187.679     0.998
                                                     -0.033    -0.000

   4   3s1/2 -1/2  -1  11      -4.49047865       -29940.811    -1.000
   4   3s1/2  1/2  -1   3      -4.48486767        29935.277     1.000
                                                     -5.534     0.000

   4   3p3/2 -3/2  -2  14      -2.38350969        -4284.548    -1.000
   4   3p3/2 -1/2  -2   4      -2.38160042        -1522.907    -0.268
   4   3p1/2 -1/2   1   5      -2.45664959        -7465.956     0.267
   4   3p3/2  1/2  -2   4      -2.37978404         1350.883     0.394
   4   3p1/2  1/2   1   4      -2.45847394         7639.221    -0.394
   4   3p3/2  3/2  -2   3      -2.37804819         4283.304     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      8.009
                                      (S)             8.046
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000694

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223843     -1761353.587    -0.992
   5   1s1/2  1/2  -1   2    -355.65222366      1761353.646     0.992
                                                      0.059    -0.000

   5   2s1/2 -1/2  -1   8     -38.16524830      -154128.681    -0.999
   5   2s1/2  1/2  -1   2     -38.16524277       154128.636     0.999
                                                     -0.045     0.000

   5   2p3/2 -3/2  -2  10     -31.29784612       -25845.821    -0.998
   5   2p3/2 -1/2  -2   3     -31.29784263        -8615.452    -0.333
   5   2p1/2 -1/2   1   5     -31.72082686       -45066.752     0.332
   5   2p3/2  1/2  -2   3     -31.29783914         8615.092     0.333
   5   2p1/2  1/2   1   3     -31.72083042        45067.122    -0.332
   5   2p3/2  3/2  -2   2     -31.29783565        25845.811     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39521486       -21263.310    -1.000
   5   3s1/2  1/2  -1   3      -3.39518993        21263.402     1.000
                                                      0.093    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108386        -2976.093    -1.000
   5   3p3/2 -1/2  -2   3      -1.66107270         -992.615    -0.333
   5   3p1/2 -1/2   1   5      -1.70935564        -5203.173     0.332
   5   3p3/2  1/2  -2   3      -1.66106155          991.461     0.334
   5   3p1/2  1/2   1   3      -1.70936657         5204.286    -0.334
   5   3p3/2  3/2  -2   3      -1.66105040         2976.132     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000170

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05979946     -2023733.947    -0.991
   6   1s1/2  1/2  -1   2    -392.05979214      2023733.957     0.991
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   7     -43.01560910      -180158.855    -0.998
   6   2s1/2  1/2  -1   3     -43.01579213       180157.821     0.998
                                                     -1.035     0.000

   6   2p3/2 -3/2  -2   9     -35.61961963       -30276.098    -0.998
   6   2p3/2 -1/2  -2   3     -35.61966654       -10089.716    -0.333
   6   2p1/2 -1/2   1   5     -36.14000301       -53015.503     0.332
   6   2p3/2  1/2  -2   3     -35.61971347        10094.292     0.332
   6   2p1/2  1/2   1   2     -36.13995713        53011.108    -0.332
   6   2p3/2  3/2  -2   2     -35.61976040        30275.921     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95746231       -25418.806    -1.000
   6   3s1/2  1/2  -1   3      -3.95792475        25419.177     1.000
                                                      0.371    -0.000

   6   3p3/2 -3/2  -2  14      -2.03840023        -3606.748    -1.000
   6   3p3/2 -1/2  -2   4      -2.03854826        -1194.997    -0.340
   6   3p1/2 -1/2   1   5      -2.10028316        -6342.311     0.339
   6   3p3/2  1/2  -2   3      -2.03869702         1209.691     0.327
   6   3p1/2  1/2   1   3      -2.10013378         6327.516    -0.327
   6   3p3/2  3/2  -2   3      -2.03884650         3606.851     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.650
                                      (S)            -0.653
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272691     -2312164.199    -0.990
   7   1s1/2  1/2  -1   2    -430.22277257      2312162.719     0.990
                                                     -1.480     0.000

   7   2s1/2 -1/2  -1   7     -48.06209889      -209136.190    -0.998
   7   2s1/2  1/2  -1   3     -48.07111668       209086.008     0.998
                                                    -50.181     0.000

   7   2p3/2 -3/2  -2   9     -40.11781931       -35191.279    -0.998
   7   2p3/2 -1/2  -2   4     -40.12015720       -11621.161    -0.342
   7   2p1/2 -1/2   1   5     -40.75612355       -61987.546     0.341
   7   2p3/2  1/2  -2   3     -40.12251201        11840.461     0.323
   7   2p1/2  1/2   1   3     -40.75382083        61776.850    -0.322
   7   2p3/2  3/2  -2   3     -40.12488409        35182.804     0.998
                                                      0.128     0.000

   7   3s1/2 -1/2  -1  11      -4.49403930       -29943.049    -1.000
   7   3s1/2  1/2  -1   3      -4.51517617        29964.880     1.000
                                                     21.830    -0.000

   7   3p3/2 -3/2  -2  14      -2.38656605        -4285.829    -1.000
   7   3p3/2 -1/2  -2   4      -2.39230243        -1219.789    -0.538
   7   3p1/2 -1/2   1   5      -2.47818058        -7780.995     0.537
   7   3p3/2  1/2  -2   4      -2.39893879         1882.096     0.069
   7   3p1/2  1/2   1   4      -2.47151278         7113.752    -0.069
   7   3p3/2  3/2  -2   3      -2.40710710         4290.767     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -29.702
                                      (S)           -29.831
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001856


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0360926631
                  INT       -0.0360926631     RAT   1.0000000000
 IT   1  spin     DNS       -0.0001100348
                  INT       -0.0001100348     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000173689
                  INT        0.0000173689     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037887937
                  INT       -0.0037887937     RAT   1.0000000000
 IT   2  spin     DNS       -0.0053084637
                  INT       -0.0053084637     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000036384
                  INT       -0.0000036384     RAT   1.0000000000
 IT   3  charge   DNS        0.0114862220
                  INT        0.0114862220     RAT   1.0000000000
 IT   3  spin     DNS       -0.0067751808
                  INT       -0.0067751808     RAT   1.0000000000
 IT   3  orbital  DNS        0.0001188299
                  INT        0.0001188299     RAT   1.0000000000
 IT   4  charge   DNS        0.0118760596
                  INT        0.0118760596     RAT   1.0000000000
 IT   4  spin     DNS       -0.0051101671
                  INT       -0.0051101671     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001247
                  INT        0.0000001247     RAT   0.9999999995
 IT   5  charge   DNS       -0.0633505440
                  INT       -0.0633505440     RAT   1.0000000000
 IT   5  spin     DNS       -0.0012411365
                  INT       -0.0012411365     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000486081
                  INT       -0.0000486081     RAT   1.0000000000
 IT   6  charge   DNS       -0.0679628142
                  INT       -0.0679628142     RAT   1.0000000000
 IT   6  spin     DNS        0.0001129690
                  INT        0.0001129690     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002612325
                  INT       -0.0002612325     RAT   1.0000000000
 IT   7  charge   DNS       -0.0597554116
                  INT       -0.0597554116     RAT   1.0000000000
 IT   7  spin     DNS        0.0094891108
                  INT        0.0094891108     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0012521350
                  INT       -0.0012521350     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199870869
 <SCF>:     TOTDOSEF    25.4157633427  TOTDOSEFX   25.4157633427

 <CHRDNS>:  TOTNOS       9.0199870869  DQ          -0.0000129131
 <CHRDNS>:  TOTDOS      25.4157633427  TOTDOSX     25.4157633427


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001291 els.
 E_F CORRECTION      0.00000051
 NEW FERMI ENERGY    0.70182276


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0829   1.0527    0.0048  -0.0007  -0.00000  0.00000    -2.10 s     -0.00
  p    1.2485   1.5300    0.0696  -0.0012   0.00076 -0.00003    -0.01 ns     0.00
  d    1.3179   0.3134    0.0922   0.0016  -0.00144 -0.00000    -0.01 cor   -0.00
  f    0.3637   0.0597    0.0206   0.0010  -0.00027  0.00002   -0.01
 sum   3.0130   2.9559    0.1872   0.0007  -0.00095 -0.00001    -2.13 v+c   -2.14
 E_band         1.28344042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1059   0.5623    0.0051  -0.0009  -0.00000  0.00000    -4.69 s      2.71
  p    1.9574   0.6502    0.0428  -0.0017  -0.00039 -0.00007    -0.07 ns    -0.02
  d   16.3399   2.6147   -1.1300  -0.0294   0.07969 -0.00013     0.06 cor    2.68
  f    0.3552   0.0667    0.0192   0.0008  -0.00007  0.00003   -0.01
 sum  18.7584   3.8939   -1.0630  -0.0311   0.07922 -0.00017    -4.72 v+c   -2.03
 E_band         2.24093143 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1024   0.6067    0.0051  -0.0013  -0.00000  0.00000    -6.99 s      6.12
  p    1.8080   0.7175    0.0534  -0.0023  -0.00022 -0.00006    -0.04 ns    -0.03
  d   13.8422   3.5963   -0.0989  -0.0672   0.01744  0.00100     0.51 cor    6.08
  f    0.3450   0.0635    0.0189   0.0008  -0.00008  0.00003   -0.01
 sum  16.0975   4.9839   -0.0215  -0.0700   0.01714  0.00097    -6.54 v+c   -0.45
 E_band         2.88505577 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6418    0.0051  -0.0014  -0.00000  0.00000    -8.04 s      8.05
  p    1.7522   0.7619    0.0575  -0.0024  -0.00015 -0.00005    -0.03 ns    -0.04
  d   11.6435   4.5953    0.4641  -0.0878  -0.00196  0.00078     0.66 cor    8.01
  f    0.3338   0.0606    0.0185   0.0008  -0.00006  0.00003   -0.01
 sum  13.8313   6.0597    0.5453  -0.0908  -0.00218  0.00075    -7.41 v+c    0.59
 E_band         3.50645036 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0157  -0.0002  -0.00000  0.00000    -0.71 s      0.11
  p    1.3976   0.7388    0.0553  -0.0017  -0.00123  0.00000     0.02 ns    -0.00
  d    9.9807   2.5881    0.5648  -0.0014  -0.02641 -0.00013    -0.02 cor    0.11
  f    0.2865   0.0697    0.0068  -0.0005   0.00009 -0.00001    0.01
 sum  11.8504   3.9449    0.6427  -0.0039  -0.02754 -0.00014    -0.70 v+c   -0.60
 E_band         2.14763865 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0163  -0.0001  -0.00000 -0.00000     0.04 s     -0.65
  p    1.3499   0.7949    0.0573  -0.0015  -0.00121  0.00000     0.01 ns     0.00
  d   15.6825   3.5845    0.9842   0.0136  -0.03260 -0.00081    -0.28 cor   -0.65
  f    0.2748   0.0666    0.0063  -0.0005   0.00009 -0.00001    0.01
 sum  17.4983   5.0345    1.0641   0.0116  -0.03373 -0.00082    -0.22 v+c   -0.87
 E_band         2.78745710 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0169   0.0029  -0.00000 -0.00000    16.65 s    -29.83
  p    1.3491   0.8248    0.0561   0.0028  -0.00118 -0.00003    -0.07 ns     0.13
  d   22.6351   4.6094    2.2477   0.3102   0.10102 -0.00551    -3.46 cor  -29.70
  f    0.2636   0.0637    0.0063  -0.0004   0.00008 -0.00000   -0.01
 sum  24.4463   6.1142    2.3270   0.3155   0.09993 -0.00555    13.11 v+c  -16.59
 E_band         3.44011391 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4158   9.0200             0.0345           -0.00119
 E_band         4.88220959 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955876918365915     
 <SCF>:   QEL    21.893905303119890     
 <SCF>:   QEL    22.983930411453034     
 <SCF>:   QEL    24.059650944444073     
 <SCF>:   QEL    21.944862966218519     
 <SCF>:   QEL    23.034507034797535     
 <SCF>:   QEL    24.114162536772763     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412  -0.00000    1  -0.01070   0.00749
       2   721  22  21.89391  -0.10609  -0.00000    1  -0.01070   0.00749
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01070   0.00749
       4   721  24  24.05965   0.05965   0.00000    1  -0.01070   0.00749
       5   721  22  21.94486  -0.05514  -0.00000    2   0.01070  -0.00749
       6   721  23  23.03451   0.03451   0.00000    2   0.01070  -0.00749
       7   721  24  24.11416   0.11416   0.00000    2   0.01070  -0.00749

     total energy       -3094.24297707

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751087
 *******************************************************************************

     rms-error for type  1:  V =  3.5547D-04     B =  1.2421D-04
     rms-error for type  2:  V =  1.4508D-04     B =  3.2605D-04
     rms-error for type  3:  V =  1.7993D-04     B =  8.7205D-04
     rms-error for type  4:  V =  3.5820D-04     B =  1.0658D-03
     rms-error for type  5:  V =  2.1445D-04     B =  3.6334D-04
     rms-error for type  6:  V =  4.2810D-04     B =  1.2030D-03
     rms-error for type  7:  V =  7.9895D-04     B =  1.6814D-03
     iter.  68     average:  V =  7.9895D-04     B =  1.6814D-03

     execution time for last iteration        14.001 sec


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


 *******************************************************************************
  68 ERR 0.799E-03 0.168E-02 EF  0.70182  0.00000 D  25.416 M   0.0345  -0.0012
     ETOT      -3094.24297707    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386500     2     2    core     -
          Al     1  13   2  s  1/2      -6.750961     2     4    core     -
          Al     1  13   2  p  1/2      -3.994006
          Al     1  13   2  p  3/2      -3.961688     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613265     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123310     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679224
          Ti     2  22   2  p  3/2     -31.256220     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361454     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677880
          Ti     2  22   3  p  3/2      -1.629811     6    18    core     -

          V      3  23   1  s  1/2    -392.025478     2     2    core     -
          V      3  23   2  s  1/2     -42.980616     2     4    core     -
          V      3  23   2  p  1/2     -36.105003
          V      3  23   2  p  3/2     -35.584708     6    10    core     -
          V      3  23   3  s  1/2      -3.927892     2    12    core     -
          V      3  23   3  p  1/2      -2.071920
          V      3  23   3  p  3/2      -2.010512     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202549     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048008     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736224
          Cr     4  24   2  p  3/2     -40.102632     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487690     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457489
          Cr     4  24   3  p  3/2      -2.380792     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652230     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165274     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720854
          Ti     5  22   2  p  3/2     -31.297866     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395218     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709375
          Ti     5  22   3  p  3/2      -1.661081     6    18    core     -

          V      6  23   1  s  1/2    -392.059782     2     2    core     -
          V      6  23   2  s  1/2     -43.015728     2     4    core     -
          V      6  23   2  p  1/2     -36.140003
          V      6  23   2  p  3/2     -35.619714     6    10    core     -
          V      6  23   3  s  1/2      -3.957713     2    12    core     -
          V      6  23   3  p  1/2      -2.100226
          V      6  23   3  p  3/2      -2.038641     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222830     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066831     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755163
          Cr     7  24   2  p  3/2     -40.121560     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504771     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473783
          Cr     7  24   3  p  3/2      -2.396987     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38651052      -345271.079    -0.997
   1   1s1/2  1/2  -1   2    -109.38648964       345271.097     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097197       -23335.464    -1.000
   1   2s1/2  1/2  -1   3      -6.75095009        23335.447     1.000
                                                     -0.017     0.000

   1   2p3/2 -3/2  -2  18      -3.96170075        -3543.487    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169211        -1181.955    -0.332
   1   2p1/2 -1/2   1   5      -3.99400193        -6003.741     0.332
   1   2p3/2  1/2  -2   3      -3.96168347         1180.371     0.334
   1   2p1/2  1/2   1   3      -3.99401057         6005.326    -0.334
   1   2p3/2  3/2  -2   3      -3.96167484         3543.487     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    -355.61327048     -1761356.060    -0.992
   2   1s1/2  1/2  -1   2    -355.61325934      1761356.126     0.992
                                                      0.066    -0.000

   2   2s1/2 -1/2  -1   8     -38.12352838      -154129.416    -0.999
   2   2s1/2  1/2  -1   3     -38.12309122       154131.753     0.999
                                                      2.337    -0.000

   2   2p3/2 -3/2  -2  10     -31.25639503       -25846.453    -0.998
   2   2p3/2 -1/2  -2   3     -31.25627842        -8621.523    -0.332
   2   2p1/2 -1/2   1   5     -31.67916736       -45062.652     0.331
   2   2p3/2  1/2  -2   3     -31.25616188         8609.592     0.334
   2   2p1/2  1/2   1   3     -31.67928170        45074.182    -0.333
   2   2p3/2  3/2  -2   3     -31.25604540        25846.850     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36209905       -21216.419    -1.000
   2   3s1/2  1/2  -1   3      -3.36080870        21216.147     1.000
                                                     -0.272     0.000

   2   3p3/2 -3/2  -2  14      -1.63044994        -2965.171    -1.000
   2   3p3/2 -1/2  -2   4      -1.63001605        -1011.385    -0.309
   2   3p1/2 -1/2   1   5      -1.67767417        -5161.994     0.309
   2   3p3/2  1/2  -2   4      -1.62958994          967.083     0.357
   2   3p1/2  1/2   1   4      -1.67810082         5206.358    -0.356
   2   3p3/2  3/2  -2   3      -1.62917118         2965.097     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.115
                                      (S)             2.131
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001075

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02548586     -2023733.364    -0.991
   3   1s1/2  1/2  -1   2    -392.02547078      2023733.550     0.991
                                                      0.185    -0.000

   3   2s1/2 -1/2  -1   7     -42.98121417      -180155.063    -0.998
   3   2s1/2  1/2  -1   3     -42.98001877       180161.589     0.998
                                                      6.526    -0.000

   3   2p3/2 -3/2  -2   9     -35.58518067       -30275.645    -0.998
   3   2p3/2 -1/2  -2   3     -35.58486546       -10107.459    -0.331
   3   2p1/2 -1/2   1   5     -36.10484877       -52998.817     0.330
   3   2p3/2  1/2  -2   3     -35.58455063        10076.754     0.334
   3   2p1/2  1/2   1   3     -36.10515714        53028.404    -0.333
   3   2p3/2  3/2  -2   3     -35.58423617        30276.749     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.92944870       -25385.256    -1.000
   3   3s1/2  1/2  -1   3      -3.92633483        25383.286     1.000
                                                     -1.969     0.000

   3   3p3/2 -3/2  -2  14      -2.01203714        -3598.511    -1.000
   3   3p3/2 -1/2  -2   4      -2.01098600        -1253.346    -0.288
   3   3p1/2 -1/2   1   5      -2.07144487        -6266.371     0.288
   3   3p3/2  1/2  -2   4      -2.00997028         1152.777     0.376
   3   3p1/2  1/2   1   4      -2.07246351         6367.390    -0.376
   3   3p3/2  3/2  -2   3      -2.00898663         3598.050     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.716
                                      (S)             4.742
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000970

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20256030     -2312158.956    -0.990
   4   1s1/2  1/2  -1   2    -430.20253680      2312159.277     0.990
                                                      0.321    -0.000

   4   2s1/2 -1/2  -1   7     -48.04889963      -209104.163    -0.998
   4   2s1/2  1/2  -1   3     -48.04711735       209113.996     0.998
                                                      9.834    -0.000

   4   2p3/2 -3/2  -2   9     -40.10333320       -35185.671    -0.998
   4   2p3/2 -1/2  -2   3     -40.10286534       -11750.658    -0.331
   4   2p1/2 -1/2   1   5     -40.73599658       -61862.057     0.330
   4   2p3/2  1/2  -2   3     -40.10239815        11707.151     0.335
   4   2p1/2  1/2   1   3     -40.73645359        61903.879    -0.334
   4   2p3/2  3/2  -2   3     -40.10193163        35187.331     0.998
                                                     -0.025    -0.000

   4   3s1/2 -1/2  -1  11      -4.48979067       -29940.183    -1.000
   4   3s1/2  1/2  -1   3      -4.48558846        29936.077     1.000
                                                     -4.106     0.000

   4   3p3/2 -3/2  -2  14      -2.38283809        -4284.405    -1.000
   4   3p3/2 -1/2  -2   4      -2.38142472        -1497.369    -0.284
   4   3p1/2 -1/2   1   5      -2.45685344        -7491.689     0.284
   4   3p3/2  1/2  -2   4      -2.38006263         1368.617     0.379
   4   3p1/2  1/2   1   4      -2.45822145         7621.362    -0.379
   4   3p3/2  3/2  -2   3      -2.37874661         4283.482     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      6.021
                                      (S)             6.049
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000524

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223572     -1761353.535    -0.992
   5   1s1/2  1/2  -1   2    -355.65222375      1761353.583     0.992
                                                      0.048    -0.000

   5   2s1/2 -1/2  -1   8     -38.16527896      -154128.626    -0.999
   5   2s1/2  1/2  -1   2     -38.16526810       154128.624     0.999
                                                     -0.002    -0.000

   5   2p3/2 -3/2  -2  10     -31.29787323       -25845.808    -0.998
   5   2p3/2 -1/2  -2   3     -31.29786873        -8615.500    -0.333
   5   2p1/2 -1/2   1   5     -31.72085179       -45066.688     0.332
   5   2p3/2  1/2  -2   3     -31.29786422         8615.037     0.333
   5   2p1/2  1/2   1   3     -31.72085632        45067.153    -0.332
   5   2p3/2  3/2  -2   2     -31.29785972        25845.806     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39523670       -21263.374    -1.000
   5   3s1/2  1/2  -1   3      -3.39519830        21263.442     1.000
                                                      0.068    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110350        -2976.107    -1.000
   5   3p3/2 -1/2  -2   3      -1.66108851         -992.817    -0.332
   5   3p1/2 -1/2   1   5      -1.70936776        -5202.985     0.332
   5   3p3/2  1/2  -2   3      -1.66107354          991.266     0.334
   5   3p1/2  1/2   1   3      -1.70938258         5204.505    -0.334
   5   3p3/2  3/2  -2   3      -1.66105857         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.113
                                      (S)             0.114
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000146

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05978516     -2023733.868    -0.991
   6   1s1/2  1/2  -1   2    -392.05977901      2023733.881     0.991
                                                      0.013    -0.000

   6   2s1/2 -1/2  -1   7     -43.01567311      -180158.593    -0.998
   6   2s1/2  1/2  -1   3     -43.01578269       180157.967     0.998
                                                     -0.626     0.000

   6   2p3/2 -3/2  -2   9     -35.61967174       -30276.048    -0.998
   6   2p3/2 -1/2  -2   3     -35.61969960       -10090.640    -0.333
   6   2p1/2 -1/2   1   5     -36.14001689       -53014.583     0.332
   6   2p3/2  1/2  -2   3     -35.61972746        10093.357     0.333
   6   2p1/2  1/2   1   2     -36.13998967        53011.976    -0.332
   6   2p3/2  3/2  -2   2     -35.61975532        30275.941     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95757539       -25418.939    -1.000
   6   3s1/2  1/2  -1   3      -3.95785000        25419.172     1.000
                                                      0.233    -0.000

   6   3p3/2 -3/2  -2  14      -2.03850919        -3606.778    -1.000
   6   3p3/2 -1/2  -2   3      -2.03859685        -1197.955    -0.337
   6   3p1/2 -1/2   1   5      -2.10027006        -6339.360     0.337
   6   3p3/2  1/2  -2   3      -2.03868476         1206.640     0.329
   6   3p1/2  1/2   1   3      -2.10018174         6330.609    -0.329
   6   3p3/2  3/2  -2   3      -2.03877293         3606.845     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.377
                                      (S)            -0.380
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22281222     -2312163.818    -0.990
   7   1s1/2  1/2  -1   2    -430.22284869      2312162.628     0.990
                                                     -1.190     0.000

   7   2s1/2 -1/2  -1   7     -48.06320987      -209131.035    -0.998
   7   2s1/2  1/2  -1   3     -48.07045269       209090.730     0.998
                                                    -40.305     0.000

   7   2p3/2 -3/2  -2   9     -40.11872344       -35190.389    -0.998
   7   2p3/2 -1/2  -2   4     -40.12060384       -11642.089    -0.340
   7   2p1/2 -1/2   1   5     -40.75609853       -61967.346     0.339
   7   2p3/2  1/2  -2   3     -40.12249517        11818.219     0.325
   7   2p1/2  1/2   1   3     -40.75424904        61798.127    -0.324
   7   2p3/2  3/2  -2   3     -40.12439762        35183.581     0.998
                                                      0.103     0.000

   7   3s1/2 -1/2  -1  11      -4.49628449       -29945.662    -1.000
   7   3s1/2  1/2  -1   3      -4.51325865        29963.211     1.000
                                                     17.549    -0.000

   7   3p3/2 -3/2  -2  14      -2.38874023        -4286.414    -1.000
   7   3p3/2 -1/2  -2   4      -2.39350748        -1245.160    -0.503
   7   3p1/2 -1/2   1   5      -2.47727670        -7755.344     0.503
   7   3p3/2  1/2  -2   4      -2.39889526         1772.663     0.124
   7   3p1/2  1/2   1   4      -2.47186365         7223.873    -0.124
   7   3p3/2  3/2  -2   3      -2.40523537         4290.383     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -23.842
                                      (S)           -23.945
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001513


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361435167
                  INT       -0.0361435167     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000931739
                  INT       -0.0000931739     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000143041
                  INT        0.0000143041     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037892005
                  INT       -0.0037892005     RAT   1.0000000000
 IT   2  spin     DNS       -0.0042487749
                  INT       -0.0042487749     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000064701
                  INT       -0.0000064701     RAT   1.0000000000
 IT   3  charge   DNS        0.0113765268
                  INT        0.0113765268     RAT   1.0000000000
 IT   3  spin     DNS       -0.0054120789
                  INT       -0.0054120789     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000931629
                  INT        0.0000931629     RAT   1.0000000000
 IT   4  charge   DNS        0.0117857816
                  INT        0.0117857816     RAT   1.0000000000
 IT   4  spin     DNS       -0.0041172514
                  INT       -0.0041172514     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000015753
                  INT        0.0000015753     RAT   1.0000000000
 IT   5  charge   DNS       -0.0634797759
                  INT       -0.0634797759     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010191076
                  INT       -0.0010191076     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000409713
                  INT       -0.0000409713     RAT   1.0000000000
 IT   6  charge   DNS       -0.0681752016
                  INT       -0.0681752016     RAT   1.0000000000
 IT   6  spin     DNS        0.0000312837
                  INT        0.0000312837     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002110731
                  INT       -0.0002110731     RAT   1.0000000000
 IT   7  charge   DNS       -0.0605126760
                  INT       -0.0605126760     RAT   1.0000000000
 IT   7  spin     DNS        0.0075535680
                  INT        0.0075535680     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0010260101
                  INT       -0.0010260101     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0197420792
 <SCF>:     TOTDOSEF    25.4212745198  TOTDOSEFX   25.4212745198

 <CHRDNS>:  TOTNOS       9.0197420792  DQ          -0.0002579208
 <CHRDNS>:  TOTDOS      25.4212745198  TOTDOSX     25.4212745198


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00025792 els.
 E_F CORRECTION      0.00001015
 NEW FERMI ENERGY    0.70183290


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0827   1.0527    0.0039  -0.0006  -0.00000  0.00000    -1.69 s      0.00
  p    1.2482   1.5300    0.0555  -0.0010   0.00062 -0.00002    -0.01 ns     0.00
  d    1.3194   0.3134    0.0740   0.0013  -0.00117 -0.00000    -0.01 cor    0.00
  f    0.3643   0.0597    0.0165   0.0008  -0.00021  0.00002   -0.01
 sum   3.0147   2.9559    0.1499   0.0005  -0.00076 -0.00001    -1.72 v+c   -1.72
 E_band         1.28338524 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1057   0.5622    0.0040  -0.0007  -0.00000  0.00000    -3.78 s      2.13
  p    1.9538   0.6502    0.0331  -0.0014  -0.00032 -0.00006    -0.06 ns    -0.02
  d   16.2757   2.6146   -0.9010  -0.0234   0.06417 -0.00011     0.04 cor    2.11
  f    0.3557   0.0667    0.0154   0.0007  -0.00005  0.00003   -0.01
 sum  18.6908   3.8938   -0.8485  -0.0249   0.06380 -0.00014    -3.80 v+c   -1.69
 E_band         2.24086532 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6066    0.0041  -0.0010  -0.00000  0.00000    -5.54 s      4.74
  p    1.8051   0.7175    0.0417  -0.0018  -0.00019 -0.00005    -0.03 ns    -0.03
  d   13.8105   3.5962   -0.0843  -0.0529   0.01501  0.00078     0.40 cor    4.72
  f    0.3455   0.0635    0.0151   0.0006  -0.00005  0.00002   -0.01
 sum  16.0632   4.9838   -0.0234  -0.0551   0.01477  0.00075    -5.19 v+c   -0.47
 E_band         2.88495498 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1015   0.6418    0.0041  -0.0011  -0.00000  0.00000    -6.25 s      6.05
  p    1.7496   0.7619    0.0450  -0.0019  -0.00013 -0.00004    -0.02 ns    -0.03
  d   11.6245   4.5953    0.3592  -0.0675  -0.00029  0.00060     0.51 cor    6.02
  f    0.3343   0.0606    0.0148   0.0006  -0.00004  0.00002   -0.01
 sum  13.8099   6.0595    0.4231  -0.0699  -0.00045  0.00058    -5.77 v+c    0.25
 E_band         3.50636883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0126  -0.0002  -0.00000  0.00000    -0.63 s      0.11
  p    1.3956   0.7388    0.0434  -0.0014  -0.00099  0.00000     0.01 ns    -0.00
  d    9.9788   2.5881    0.4479  -0.0014  -0.02125 -0.00011    -0.02 cor    0.11
  f    0.2863   0.0697    0.0053  -0.0004   0.00006 -0.00001    0.01
 sum  11.8463   3.9448    0.5092  -0.0034  -0.02219 -0.00012    -0.62 v+c   -0.51
 E_band         2.14755332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0130  -0.0001  -0.00000  0.00000    -0.11 s     -0.38
  p    1.3482   0.7949    0.0451  -0.0012  -0.00098  0.00000     0.01 ns     0.00
  d   15.6900   3.5845    0.7813   0.0095  -0.02629 -0.00064    -0.22 cor   -0.38
  f    0.2747   0.0666    0.0050  -0.0004   0.00005 -0.00001    0.00
 sum  17.5040   5.0344    0.8444   0.0079  -0.02721 -0.00064    -0.31 v+c   -0.69
 E_band         2.78735952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0136   0.0023  -0.00000 -0.00000    13.30 s    -23.95
  p    1.3475   0.8248    0.0441   0.0023  -0.00095 -0.00002    -0.06 ns     0.10
  d   22.7199   4.6099    1.8211   0.2488   0.08029 -0.00447    -2.80 cor  -23.84
  f    0.2635   0.0637    0.0049  -0.0003   0.00005 -0.00000   -0.01
 sum  24.5293   6.1147    1.8837   0.2531   0.07939 -0.00449    10.44 v+c  -13.40
 E_band         3.44062112 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4213   9.0200             0.0281           -0.00098
 E_band         4.88218497 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955858611175797     
 <SCF>:   QEL    21.893750177637759     
 <SCF>:   QEL    22.983820172543336     
 <SCF>:   QEL    24.059537186631811     
 <SCF>:   QEL    21.944791018136861     
 <SCF>:   QEL    23.034444051483341     
 <SCF>:   QEL    24.114679348367140     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95586  -0.04414   0.00000    1  -0.01076   0.00754
       2   721  22  21.89375  -0.10625  -0.00000    1  -0.01076   0.00754
       3   721  23  22.98382  -0.01618  -0.00000    1  -0.01076   0.00754
       4   721  24  24.05954   0.05954   0.00000    1  -0.01076   0.00754
       5   721  22  21.94479  -0.05521   0.00000    2   0.01076  -0.00754
       6   721  23  23.03444   0.03444   0.00000    2   0.01076  -0.00754
       7   721  24  24.11468   0.11468  -0.00000    2   0.01076  -0.00754

     total energy       -3094.24296970

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751089
 *******************************************************************************

     rms-error for type  1:  V =  5.7508D-04     B =  1.2325D-04
     rms-error for type  2:  V =  1.7124D-03     B =  3.4617D-04
     rms-error for type  3:  V =  7.2500D-04     B =  8.3134D-04
     rms-error for type  4:  V =  5.8862D-04     B =  1.0070D-03
     rms-error for type  5:  V =  1.1578D-03     B =  3.0365D-04
     rms-error for type  6:  V =  8.0992D-04     B =  9.8471D-04
     rms-error for type  7:  V =  3.9801D-03     B =  1.3358D-03
     iter.  69     average:  V =  3.9801D-03     B =  1.3358D-03

     execution time for last iteration        13.977 sec


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


 *******************************************************************************
  69 ERR 0.398E-02 0.134E-02 EF  0.70183  0.00001 D  25.421 M   0.0281  -0.0010
     ETOT      -3094.24296970    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386497     2     2    core     -
          Al     1  13   2  s  1/2      -6.750960     2     4    core     -
          Al     1  13   2  p  1/2      -3.994005
          Al     1  13   2  p  3/2      -3.961686     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613291     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123324     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679240
          Ti     2  22   2  p  3/2     -31.256236     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361462     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677888
          Ti     2  22   3  p  3/2      -1.629818     6    18    core     -

          V      3  23   1  s  1/2    -392.025493     2     2    core     -
          V      3  23   2  s  1/2     -42.980619     2     4    core     -
          V      3  23   2  p  1/2     -36.105007
          V      3  23   2  p  3/2     -35.584712     6    10    core     -
          V      3  23   3  s  1/2      -3.927890     2    12    core     -
          V      3  23   3  p  1/2      -2.071919
          V      3  23   3  p  3/2      -2.010511     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202567     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048009     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736227
          Cr     4  24   2  p  3/2     -40.102635     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487687     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457487
          Cr     4  24   3  p  3/2      -2.380790     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652231     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165271     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720851
          Ti     5  22   2  p  3/2     -31.297864     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395216     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709373
          Ti     5  22   3  p  3/2      -1.661079     6    18    core     -

          V      6  23   1  s  1/2    -392.059783     2     2    core     -
          V      6  23   2  s  1/2     -43.015724     2     4    core     -
          V      6  23   2  p  1/2     -36.139999
          V      6  23   2  p  3/2     -35.619710     6    10    core     -
          V      6  23   3  s  1/2      -3.957710     2    12    core     -
          V      6  23   3  p  1/2      -2.100223
          V      6  23   3  p  3/2      -2.038638     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222809     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066792     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755125
          Cr     7  24   2  p  3/2     -40.121523     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504743     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473757
          Cr     7  24   3  p  3/2      -2.396961     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38650751      -345271.080    -0.997
   1   1s1/2  1/2  -1   2    -109.38648603       345271.098     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097102       -23335.463    -1.000
   1   2s1/2  1/2  -1   3      -6.75094855        23335.445     1.000
                                                     -0.018     0.000

   1   2p3/2 -3/2  -2  18      -3.96169954        -3543.487    -1.000
   1   2p3/2 -1/2  -2   4      -3.96169067        -1181.976    -0.332
   1   2p1/2 -1/2   1   5      -3.99400026        -6003.720     0.332
   1   2p3/2  1/2  -2   3      -3.96168181         1180.350     0.334
   1   2p1/2  1/2   1   3      -3.99400913         6005.346    -0.334
   1   2p3/2  3/2  -2   3      -3.96167295         3543.487     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    -355.61329707     -1761356.076    -0.992
   2   1s1/2  1/2  -1   2    -355.61328557      1761356.145     0.992
                                                      0.069    -0.000

   2   2s1/2 -1/2  -1   8     -38.12355185      -154129.387    -0.999
   2   2s1/2  1/2  -1   3     -38.12309581       154131.826     0.999
                                                      2.439    -0.000

   2   2p3/2 -3/2  -2  10     -31.25641792       -25846.450    -0.998
   2   2p3/2 -1/2  -2   3     -31.25629628        -8621.782    -0.332
   2   2p1/2 -1/2   1   5     -31.67918035       -45062.412     0.331
   2   2p3/2  1/2  -2   3     -31.25617472         8609.338     0.334
   2   2p1/2  1/2   1   3     -31.67929961        45074.438    -0.333
   2   2p3/2  3/2  -2   3     -31.25605322        25846.863     0.998
                                                     -0.005    -0.000

   2   3s1/2 -1/2  -1  11      -3.36213478       -21216.429    -1.000
   2   3s1/2  1/2  -1   3      -3.36078858        21216.145     1.000
                                                     -0.284     0.000

   2   3p3/2 -3/2  -2  14      -1.63048534        -2965.173    -1.000
   2   3p3/2 -1/2  -2   4      -1.63003233        -1012.420    -0.308
   2   3p1/2 -1/2   1   5      -1.67767337        -5160.959     0.308
   2   3p3/2  1/2  -2   4      -1.62958779          966.200     0.358
   2   3p1/2  1/2   1   4      -1.67811847         5207.244    -0.357
   2   3p3/2  3/2  -2   3      -1.62915124         2965.096     1.000
                                                     -0.013     0.000

  ---------------------------------------------------------
                                                      2.207
                                      (S)             2.224
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001121

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02550073     -2023733.379    -0.991
   3   1s1/2  1/2  -1   2    -392.02548514      2023733.572     0.991
                                                      0.194    -0.000

   3   2s1/2 -1/2  -1   7     -42.98124497      -180154.930    -0.998
   3   2s1/2  1/2  -1   3     -42.97999321       180161.766     0.998
                                                      6.836    -0.000

   3   2p3/2 -3/2  -2   9     -35.58520681       -30275.624    -0.998
   3   2p3/2 -1/2  -2   3     -35.58487675       -10108.187    -0.331
   3   2p1/2 -1/2   1   5     -36.10484556       -52998.126     0.330
   3   2p3/2  1/2  -2   3     -35.58454710        10076.037     0.334
   3   2p1/2  1/2   1   3     -36.10516844        53029.105    -0.333
   3   2p3/2  3/2  -2   3     -35.58421785        30276.780     0.998
                                                     -0.015    -0.000

   3   3s1/2 -1/2  -1  10      -3.92952069       -25385.298    -1.000
   3   3s1/2  1/2  -1   3      -3.92626007        25383.233     1.000
                                                     -2.064     0.000

   3   3p3/2 -3/2  -2  14      -2.01210787        -3598.521    -1.000
   3   3p3/2 -1/2  -2   4      -2.01100550        -1256.069    -0.286
   3   3p1/2 -1/2   1   5      -2.07142305        -6263.635     0.286
   3   3p3/2  1/2  -2   4      -2.00994205         1150.753     0.378
   3   3p1/2  1/2   1   4      -2.07248956         6369.422    -0.378
   3   3p3/2  3/2  -2   3      -2.00891368         3598.038     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      4.937
                                      (S)             4.965
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00001015

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20257875     -2312158.976    -0.990
   4   1s1/2  1/2  -1   2    -430.20255428      2312159.314     0.990
                                                      0.338    -0.000

   4   2s1/2 -1/2  -1   7     -48.04894826      -209103.926    -0.998
   4   2s1/2  1/2  -1   3     -48.04706907       209114.297     0.998
                                                     10.371    -0.000

   4   2p3/2 -3/2  -2   9     -40.10337335       -35185.633    -0.998
   4   2p3/2 -1/2  -2   3     -40.10288005       -11751.849    -0.331
   4   2p1/2 -1/2   1   5     -40.73598652       -61860.928     0.330
   4   2p3/2  1/2  -2   3     -40.10238750        11705.980     0.335
   4   2p1/2  1/2   1   3     -40.73646833        61905.020    -0.334
   4   2p3/2  3/2  -2   3     -40.10189570        35187.384     0.998
                                                     -0.026    -0.000

   4   3s1/2 -1/2  -1  11      -4.48990199       -29940.283    -1.000
   4   3s1/2  1/2  -1   3      -4.48547190        29935.946     1.000
                                                     -4.337     0.000

   4   3p3/2 -3/2  -2  14      -2.38294675        -4284.428    -1.000
   4   3p3/2 -1/2  -2   4      -2.38145395        -1501.421    -0.282
   4   3p1/2 -1/2   1   5      -2.45681970        -7487.605     0.282
   4   3p3/2  1/2  -2   4      -2.38001828         1365.677     0.382
   4   3p1/2  1/2   1   4      -2.45826161         7624.322    -0.382
   4   3p3/2  3/2  -2   3      -2.37863366         4283.453     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      6.343
                                      (S)             6.372
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000552

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223685     -1761353.541    -0.992
   5   1s1/2  1/2  -1   2    -355.65222443      1761353.591     0.992
                                                      0.050    -0.000

   5   2s1/2 -1/2  -1   8     -38.16527556      -154128.634    -0.999
   5   2s1/2  1/2  -1   2     -38.16526550       154128.626     0.999
                                                     -0.008    -0.000

   5   2p3/2 -3/2  -2  10     -31.29787034       -25845.810    -0.998
   5   2p3/2 -1/2  -2   4     -31.29786599        -8615.493    -0.333
   5   2p1/2 -1/2   1   5     -31.72084923       -45066.698     0.332
   5   2p3/2  1/2  -2   3     -31.29786163         8615.045     0.333
   5   2p1/2  1/2   1   3     -31.72085361        45067.149    -0.332
   5   2p3/2  3/2  -2   2     -31.29785728        25845.806     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523380       -21263.367    -1.000
   5   3s1/2  1/2  -1   3      -3.39519739        21263.439     1.000
                                                      0.072    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110087        -2976.105    -1.000
   5   3p3/2 -1/2  -2   3      -1.66108645         -992.788    -0.332
   5   3p1/2 -1/2   1   5      -1.70936624        -5203.013     0.332
   5   3p3/2  1/2  -2   3      -1.66107203          991.295     0.334
   5   3p1/2  1/2   1   3      -1.70938049         5204.474    -0.334
   5   3p3/2  3/2  -2   3      -1.66105762         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.112
                                      (S)             0.113
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000150

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05978574     -2023733.878    -0.991
   6   1s1/2  1/2  -1   2    -392.05977940      2023733.890     0.991
                                                      0.012    -0.000

   6   2s1/2 -1/2  -1   7     -43.01566257      -180158.634    -0.998
   6   2s1/2  1/2  -1   3     -43.01578461       180157.939     0.998
                                                     -0.695     0.000

   6   2p3/2 -3/2  -2   9     -35.61966301       -30276.056    -0.998
   6   2p3/2 -1/2  -2   3     -35.61969410       -10090.483    -0.333
   6   2p1/2 -1/2   1   5     -36.14001463       -53014.738     0.332
   6   2p3/2  1/2  -2   3     -35.61972520        10093.515     0.333
   6   2p1/2  1/2   1   2     -36.13998425        53011.827    -0.332
   6   2p3/2  3/2  -2   2     -35.61975630        30275.937     0.998
                                                      0.002     0.000

   6   3s1/2 -1/2  -1  10      -3.95755652       -25418.918    -1.000
   6   3s1/2  1/2  -1   3      -3.95786302        25419.175     1.000
                                                      0.257    -0.000

   6   3p3/2 -3/2  -2  14      -2.03849097        -3606.773    -1.000
   6   3p3/2 -1/2  -2   3      -2.03858890        -1197.451    -0.337
   6   3p1/2 -1/2   1   5      -2.10027256        -6339.864     0.337
   6   3p3/2  1/2  -2   3      -2.03868715         1207.156     0.329
   6   3p1/2  1/2   1   3      -2.10017387         6330.086    -0.329
   6   3p3/2  3/2  -2   3      -2.03878571         3606.847     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.424
                                      (S)            -0.426
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22279031     -2312163.872    -0.990
   7   1s1/2  1/2  -1   2    -430.22282828      2312162.635     0.990
                                                     -1.237     0.000

   7   2s1/2 -1/2  -1   7     -48.06302713      -209131.858    -0.998
   7   2s1/2  1/2  -1   3     -48.07055659       209089.959     0.998
                                                    -41.900     0.000

   7   2p3/2 -3/2  -2   9     -40.11857359       -35190.531    -0.998
   7   2p3/2 -1/2  -2   4     -40.12052796       -11638.700    -0.341
   7   2p1/2 -1/2   1   5     -40.75609860       -61970.614     0.340
   7   2p3/2  1/2  -2   3     -40.12249413        11821.801     0.324
   7   2p1/2  1/2   1   3     -40.75417591        61794.697    -0.323
   7   2p3/2  3/2  -2   3     -40.12447233        35183.454     0.998
                                                      0.107     0.000

   7   3s1/2 -1/2  -1  11      -4.49591993       -29945.240    -1.000
   7   3s1/2  1/2  -1   3      -4.51356630        29963.481     1.000
                                                     18.241    -0.000

   7   3p3/2 -3/2  -2  14      -2.38838714        -4286.319    -1.000
   7   3p3/2 -1/2  -2   4      -2.39331571        -1240.605    -0.509
   7   3p1/2 -1/2   1   5      -2.47741584        -7759.944     0.508
   7   3p3/2  1/2  -2   4      -2.39890785         1789.696     0.115
   7   3p1/2  1/2   1   4      -2.47179743         7206.728    -0.115
   7   3p3/2  3/2  -2   3      -2.40553563         4290.445     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -24.788
                                      (S)           -24.896
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001569


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361406164
                  INT       -0.0361406164     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000951734
                  INT       -0.0000951734     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000148359
                  INT        0.0000148359     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037818842
                  INT       -0.0037818842     RAT   1.0000000000
 IT   2  spin     DNS       -0.0044246672
                  INT       -0.0044246672     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000057298
                  INT       -0.0000057298     RAT   1.0000000000
 IT   3  charge   DNS        0.0113802206
                  INT        0.0113802206     RAT   1.0000000000
 IT   3  spin     DNS       -0.0056318805
                  INT       -0.0056318805     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000972531
                  INT        0.0000972531     RAT   1.0000000000
 IT   4  charge   DNS        0.0117789102
                  INT        0.0117789102     RAT   1.0000000000
 IT   4  spin     DNS       -0.0042765125
                  INT       -0.0042765125     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000013040
                  INT        0.0000013040     RAT   1.0000000000
 IT   5  charge   DNS       -0.0634744138
                  INT       -0.0634744138     RAT   1.0000000000
 IT   5  spin     DNS       -0.0010530977
                  INT       -0.0010530977     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000424297
                  INT       -0.0000424297     RAT   1.0000000000
 IT   6  charge   DNS       -0.0681623909
                  INT       -0.0681623909     RAT   1.0000000000
 IT   6  spin     DNS        0.0000482995
                  INT        0.0000482995     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002196986
                  INT       -0.0002196986     RAT   1.0000000000
 IT   7  charge   DNS       -0.0604201450
                  INT       -0.0604201450     RAT   1.0000000000
 IT   7  spin     DNS        0.0078749955
                  INT        0.0078749955     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0010642794
                  INT       -0.0010642794     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200110017
 <SCF>:     TOTDOSEF    25.4191883563  TOTDOSEFX   25.4191883563

 <CHRDNS>:  TOTNOS       9.0200110017  DQ           0.0000110017
 <CHRDNS>:  TOTDOS      25.4191883563  TOTDOSX     25.4191883563


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001100 els.
 E_F CORRECTION     -0.00000043
 NEW FERMI ENERGY    0.70183247


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0828   1.0527    0.0040  -0.0006  -0.00000  0.00000    -1.76 s     -0.00
  p    1.2481   1.5300    0.0579  -0.0010   0.00064 -0.00003    -0.01 ns     0.00
  d    1.3194   0.3134    0.0770   0.0013  -0.00121 -0.00000    -0.01 cor   -0.00
  f    0.3643   0.0597    0.0171   0.0008  -0.00022  0.00002   -0.01
 sum   3.0145   2.9559    0.1560   0.0005  -0.00080 -0.00001    -1.79 v+c   -1.79
 E_band         1.28339431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1057   0.5623    0.0042  -0.0007  -0.00000  0.00000    -3.93 s      2.22
  p    1.9536   0.6502    0.0348  -0.0014  -0.00033 -0.00006    -0.06 ns    -0.02
  d   16.2794   2.6147   -0.9370  -0.0244   0.06667 -0.00012     0.05 cor    2.21
  f    0.3556   0.0667    0.0160   0.0007  -0.00005  0.00003   -0.01
 sum  18.6943   3.8938   -0.8820  -0.0259   0.06628 -0.00015    -3.95 v+c   -1.74
 E_band         2.24091209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6066    0.0042  -0.0010  -0.00000  0.00000    -5.78 s      4.96
  p    1.8049   0.7175    0.0437  -0.0019  -0.00019 -0.00005    -0.04 ns    -0.03
  d   13.8103   3.5962   -0.0859  -0.0552   0.01540  0.00081     0.42 cor    4.94
  f    0.3454   0.0635    0.0158   0.0007  -0.00006  0.00003   -0.01
 sum  16.0627   4.9839   -0.0223  -0.0575   0.01515  0.00079    -5.41 v+c   -0.47
 E_band         2.88498901 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1015   0.6418    0.0043  -0.0012  -0.00000  0.00000    -6.54 s      6.37
  p    1.7494   0.7619    0.0471  -0.0020  -0.00013 -0.00005    -0.03 ns    -0.03
  d   11.6244   4.5953    0.3765  -0.0708  -0.00054  0.00063     0.53 cor    6.34
  f    0.3343   0.0606    0.0154   0.0007  -0.00004  0.00002   -0.01
 sum  13.8095   6.0596    0.4433  -0.0732  -0.00071  0.00061    -6.04 v+c    0.31
 E_band         3.50639542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0131  -0.0002  -0.00000  0.00000    -0.64 s      0.11
  p    1.3955   0.7388    0.0454  -0.0014  -0.00103  0.00000     0.01 ns    -0.00
  d    9.9791   2.5881    0.4671  -0.0014  -0.02211 -0.00012    -0.02 cor    0.11
  f    0.2863   0.0697    0.0056  -0.0004   0.00006 -0.00001    0.01
 sum  11.8465   3.9448    0.5311  -0.0035  -0.02308 -0.00012    -0.64 v+c   -0.52
 E_band         2.14757326 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0136  -0.0001  -0.00000  0.00000    -0.08 s     -0.43
  p    1.3481   0.7949    0.0471  -0.0012  -0.00102  0.00000     0.01 ns     0.00
  d   15.6904   3.5845    0.8145   0.0102  -0.02731 -0.00067    -0.23 cor   -0.42
  f    0.2747   0.0666    0.0052  -0.0004   0.00006 -0.00001    0.01
 sum  17.5042   5.0345    0.8804   0.0085  -0.02826 -0.00067    -0.29 v+c   -0.72
 E_band         2.78738042 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0141   0.0024  -0.00000 -0.00000    13.84 s    -24.90
  p    1.3474   0.8248    0.0461   0.0024  -0.00099 -0.00003    -0.06 ns     0.11
  d   22.7111   4.6098    1.8915   0.2588   0.08376 -0.00464    -2.91 cor  -24.79
  f    0.2635   0.0637    0.0052  -0.0003   0.00006 -0.00000   -0.01
 sum  24.5204   6.1145    1.9569   0.2632   0.08283 -0.00467    10.87 v+c  -13.92
 E_band         3.44049556 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4192   9.0200             0.0292           -0.00101
 E_band         4.88219146 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955861600793456     
 <SCF>:   QEL    21.893829402848343     
 <SCF>:   QEL    22.983864436931920     
 <SCF>:   QEL    24.059575510853502     
 <SCF>:   QEL    21.944812879512131     
 <SCF>:   QEL    23.034463043340313     
 <SCF>:   QEL    24.114511368470176     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95586  -0.04414  -0.00000    1  -0.01074   0.00752
       2   721  22  21.89383  -0.10617   0.00000    1  -0.01074   0.00752
       3   721  23  22.98386  -0.01614   0.00000    1  -0.01074   0.00752
       4   721  24  24.05958   0.05958  -0.00000    1  -0.01074   0.00752
       5   721  22  21.94481  -0.05519   0.00000    2   0.01074  -0.00752
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00752
       7   721  24  24.11451   0.11451  -0.00000    2   0.01074  -0.00752

     total energy       -3094.24297112

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751089
 *******************************************************************************

     rms-error for type  1:  V =  3.6169D-04     B =  1.2403D-04
     rms-error for type  2:  V =  9.4429D-04     B =  3.4452D-04
     rms-error for type  3:  V =  4.1182D-04     B =  8.3810D-04
     rms-error for type  4:  V =  3.2862D-04     B =  1.0167D-03
     rms-error for type  5:  V =  6.8529D-04     B =  3.1205D-04
     rms-error for type  6:  V =  3.7181D-04     B =  1.0193D-03
     rms-error for type  7:  V =  2.2760D-03     B =  1.3950D-03
     iter.  70     average:  V =  2.2760D-03     B =  1.3950D-03

     execution time for last iteration        13.983 sec


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


 *******************************************************************************
  70 ERR 0.228E-02 0.139E-02 EF  0.70183 -0.00000 D  25.419 M   0.0292  -0.0010
     ETOT      -3094.24297112    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386512     2     2    core     -
          Al     1  13   2  s  1/2      -6.750970     2     4    core     -
          Al     1  13   2  p  1/2      -3.994015
          Al     1  13   2  p  3/2      -3.961697     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613264     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123312     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679226
          Ti     2  22   2  p  3/2     -31.256222     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361448     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677874
          Ti     2  22   3  p  3/2      -1.629804     6    18    core     -

          V      3  23   1  s  1/2    -392.025471     2     2    core     -
          V      3  23   2  s  1/2     -42.980620     2     4    core     -
          V      3  23   2  p  1/2     -36.105005
          V      3  23   2  p  3/2     -35.584711     6    10    core     -
          V      3  23   3  s  1/2      -3.927897     2    12    core     -
          V      3  23   3  p  1/2      -2.071925
          V      3  23   3  p  3/2      -2.010517     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202539     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048012     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736227
          Cr     4  24   2  p  3/2     -40.102635     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487696     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457495
          Cr     4  24   3  p  3/2      -2.380799     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652242     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165283     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720864
          Ti     5  22   2  p  3/2     -31.297877     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395224     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709381
          Ti     5  22   3  p  3/2      -1.661087     6    18    core     -

          V      6  23   1  s  1/2    -392.059789     2     2    core     -
          V      6  23   2  s  1/2     -43.015735     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619721     6    10    core     -
          V      6  23   3  s  1/2      -3.957719     2    12    core     -
          V      6  23   3  p  1/2      -2.100232
          V      6  23   3  p  3/2      -2.038648     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222893     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066907     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755237
          Cr     7  24   2  p  3/2     -40.121635     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504820     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473829
          Cr     7  24   3  p  3/2      -2.397033     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38652209      -345271.084    -0.997
   1   1s1/2  1/2  -1   2    -109.38650225       345271.102     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75098022       -23335.466    -1.000
   1   2s1/2  1/2  -1   3      -6.75095934        23335.450     1.000
                                                     -0.016     0.000

   1   2p3/2 -3/2  -2  18      -3.96170894        -3543.488    -1.000
   1   2p3/2 -1/2  -2   3      -3.96170068        -1181.921    -0.333
   1   2p1/2 -1/2   1   5      -3.99401088        -6003.777     0.332
   1   2p3/2  1/2  -2   3      -3.96169242         1180.406     0.334
   1   2p1/2  1/2   1   3      -3.99401914         6005.292    -0.334
   1   2p3/2  3/2  -2   3      -3.96168417         3543.488     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    -355.61326922     -1761356.058    -0.992
   2   1s1/2  1/2  -1   2    -355.61325877      1761356.119     0.992
                                                      0.061    -0.000

   2   2s1/2 -1/2  -1   8     -38.12351243      -154129.513    -0.999
   2   2s1/2  1/2  -1   3     -38.12311104       154131.658     0.999
                                                      2.145    -0.000

   2   2p3/2 -3/2  -2  10     -31.25638251       -25846.469    -0.998
   2   2p3/2 -1/2  -2   3     -31.25627542        -8621.035    -0.332
   2   2p1/2 -1/2   1   5     -31.67917374       -45063.123     0.331
   2   2p3/2  1/2  -2   3     -31.25616838         8610.078     0.333
   2   2p1/2  1/2   1   3     -31.67927876        45073.712    -0.333
   2   2p3/2  3/2  -2   3     -31.25606140        25846.833     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36204058       -21216.432    -1.000
   2   3s1/2  1/2  -1   3      -3.36085599        21216.183     1.000
                                                     -0.250     0.000

   2   3p3/2 -3/2  -2  14      -1.63039117        -2965.173    -1.000
   2   3p3/2 -1/2  -2   4      -1.62999341        -1009.436    -0.311
   2   3p1/2 -1/2   1   5      -1.67768415        -5163.956     0.311
   2   3p3/2  1/2  -2   3      -1.62960219          968.766     0.355
   2   3p1/2  1/2   1   3      -1.67807586         5204.683    -0.355
   2   3p3/2  3/2  -2   3      -1.62921718         2965.105     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      1.941
                                      (S)             1.956
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000987

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02547786     -2023733.357    -0.991
   3   1s1/2  1/2  -1   2    -392.02546370      2023733.526     0.991
                                                      0.169    -0.000

   3   2s1/2 -1/2  -1   7     -42.98116219      -180155.348    -0.998
   3   2s1/2  1/2  -1   3     -42.98007736       180161.268     0.998
                                                      5.919    -0.000

   3   2p3/2 -3/2  -2   9     -35.58513920       -30275.692    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485312       -10106.033    -0.331
   3   2p1/2 -1/2   1   5     -36.10486497       -53000.182     0.330
   3   2p3/2  1/2  -2   3     -35.58456735        10078.162     0.334
   3   2p1/2  1/2   1   3     -36.10514488        53027.038    -0.333
   3   2p3/2  3/2  -2   3     -35.58428189        30276.693     0.998
                                                     -0.013    -0.000

   3   3s1/2 -1/2  -1  10      -3.92931011       -25385.172    -1.000
   3   3s1/2  1/2  -1   3      -3.92648416        25383.390     1.000
                                                     -1.782     0.000

   3   3p3/2 -3/2  -2  14      -2.01190111        -3598.492    -1.000
   3   3p3/2 -1/2  -2   4      -2.01095000        -1248.053    -0.292
   3   3p1/2 -1/2   1   5      -2.07149083        -6271.691     0.292
   3   3p3/2  1/2  -2   4      -2.01002795         1156.792     0.372
   3   3p1/2  1/2   1   4      -2.07241552         6363.358    -0.372
   3   3p3/2  3/2  -2   3      -2.00913245         3598.075     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.282
                                      (S)             4.306
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000881

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255003     -2312158.952    -0.990
   4   1s1/2  1/2  -1   2    -430.20252826      2312159.240     0.990
                                                      0.288    -0.000

   4   2s1/2 -1/2  -1   7     -48.04880569      -209104.683    -0.998
   4   2s1/2  1/2  -1   3     -48.04721867       209113.432     0.998
                                                      8.750    -0.000

   4   2p3/2 -3/2  -2   9     -40.10325888       -35185.757    -0.998
   4   2p3/2 -1/2  -2   3     -40.10284223       -11748.263    -0.331
   4   2p1/2 -1/2   1   5     -40.73602360       -61864.348     0.330
   4   2p3/2  1/2  -2   3     -40.10242612        11709.512     0.334
   4   2p1/2  1/2   1   3     -40.73643065        61901.599    -0.333
   4   2p3/2  3/2  -2   3     -40.10201054        35187.234     0.998
                                                     -0.022    -0.000

   4   3s1/2 -1/2  -1  11      -4.48956786       -29939.958    -1.000
   4   3s1/2  1/2  -1   3      -4.48582461        29936.321     1.000
                                                     -3.637     0.000

   4   3p3/2 -3/2  -2  13      -2.38262119        -4284.355    -1.000
   4   3p3/2 -1/2  -2   4      -2.38136685        -1489.302    -0.290
   4   3p1/2 -1/2   1   5      -2.45692413        -7499.813     0.290
   4   3p3/2  1/2  -2   4      -2.38015300         1374.621     0.374
   4   3p1/2  1/2   1   4      -2.45814323         7615.310    -0.374
   4   3p3/2  3/2  -2   3      -2.37897593         4283.537     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.376
                                      (S)             5.400
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000469

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65224713     -1761353.539    -0.992
   5   1s1/2  1/2  -1   2    -355.65223594      1761353.583     0.992
                                                      0.044    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528905      -154128.629    -0.999
   5   2s1/2  1/2  -1   2     -38.16527769       154128.634     0.999
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  10     -31.29788335       -25845.808    -0.998
   5   2p3/2 -1/2  -2   3     -31.29787883        -8615.502    -0.333
   5   2p1/2 -1/2   1   5     -31.72086190       -45066.690     0.332
   5   2p3/2  1/2  -2   3     -31.29787431         8615.037     0.333
   5   2p1/2  1/2   1   3     -31.72086644        45067.156    -0.332
   5   2p3/2  3/2  -2   2     -31.29786978        25845.807     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524345       -21263.383    -1.000
   5   3s1/2  1/2  -1   3      -3.39520445        21263.443     1.000
                                                      0.061    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110978        -2976.110    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109480         -992.817    -0.332
   5   3p1/2 -1/2   1   5      -1.70937406        -5202.986     0.332
   5   3p3/2  1/2  -2   3      -1.66107983          991.267     0.334
   5   3p1/2  1/2   1   3      -1.70938889         5204.509    -0.334
   5   3p3/2  3/2  -2   3      -1.66106487         2976.136     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000135

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05979161     -2023733.866    -0.991
   6   1s1/2  1/2  -1   2    -392.05978581      2023733.882     0.991
                                                      0.016    -0.000

   6   2s1/2 -1/2  -1   7     -43.01569965      -180158.487    -0.998
   6   2s1/2  1/2  -1   2     -43.01577085       180158.074     0.998
                                                     -0.413     0.000

   6   2p3/2 -3/2  -2   9     -35.61969403       -30276.030    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971189       -10091.128    -0.333
   6   2p1/2 -1/2   1   5     -36.14001929       -53014.115     0.332
   6   2p3/2  1/2  -2   2     -35.61972976        10092.869     0.333
   6   2p1/2  1/2   1   2     -36.14000186        53012.445    -0.332
   6   2p3/2  3/2  -2   2     -35.61974762        30275.959     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95763121       -25418.974    -1.000
   6   3s1/2  1/2  -1   3      -3.95780728        25419.136     1.000
                                                      0.162    -0.000

   6   3p3/2 -3/2  -2  14      -2.03856371        -3606.787    -1.000
   6   3p3/2 -1/2  -2   3      -2.03861954        -1199.519    -0.336
   6   3p1/2 -1/2   1   5      -2.10026041        -6337.788     0.335
   6   3p3/2  1/2  -2   3      -2.03867546         1205.044     0.331
   6   3p1/2  1/2   1   3      -2.10020418         6332.214    -0.331
   6   3p3/2  3/2  -2   3      -2.03873149         3606.836     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.234
                                      (S)            -0.235
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22287628     -2312163.750    -0.990
   7   1s1/2  1/2  -1   2    -430.22290986      2312162.649     0.990
                                                     -1.101     0.000

   7   2s1/2 -1/2  -1   7     -48.06355367      -209129.534    -0.998
   7   2s1/2  1/2  -1   3     -48.07025995       209092.213     0.998
                                                    -37.321     0.000

   7   2p3/2 -3/2  -2   9     -40.11900806       -35190.133    -0.998
   7   2p3/2 -1/2  -2   4     -40.12074989       -11648.448    -0.340
   7   2p1/2 -1/2   1   5     -40.75610279       -61961.236     0.339
   7   2p3/2  1/2  -2   3     -40.12250110        11811.528     0.325
   7   2p1/2  1/2   1   3     -40.75439032        61804.555    -0.324
   7   2p3/2  3/2  -2   3     -40.12426184        35183.830     0.998
                                                      0.095     0.000

   7   3s1/2 -1/2  -1  11      -4.49696270       -29946.445    -1.000
   7   3s1/2  1/2  -1   3      -4.51267839        29962.703     1.000
                                                     16.258    -0.000

   7   3p3/2 -3/2  -2  14      -2.38939706        -4286.590    -1.000
   7   3p3/2 -1/2  -2   4      -2.39385712        -1254.185    -0.492
   7   3p1/2 -1/2   1   5      -2.47701710        -7746.234     0.491
   7   3p3/2  1/2  -2   4      -2.39885966         1741.453     0.141
   7   3p1/2  1/2   1   4      -2.47199115         7255.290    -0.141
   7   3p3/2  3/2  -2   3      -2.40466897         4290.267     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.068
                                      (S)           -22.164
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001406


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361620692
                  INT       -0.0361620692     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000878282
                  INT       -0.0000878282     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000133222
                  INT        0.0000133222     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037860934
                  INT       -0.0037860934     RAT   1.0000000000
 IT   2  spin     DNS       -0.0039215413
                  INT       -0.0039215413     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000070882
                  INT       -0.0000070882     RAT   1.0000000000
 IT   3  charge   DNS        0.0113299126
                  INT        0.0113299126     RAT   1.0000000000
 IT   3  spin     DNS       -0.0049879244
                  INT       -0.0049879244     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000853421
                  INT        0.0000853421     RAT   1.0000000000
 IT   4  charge   DNS        0.0117363362
                  INT        0.0117363362     RAT   1.0000000000
 IT   4  spin     DNS       -0.0038094333
                  INT       -0.0038094333     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000023836
                  INT        0.0000023836     RAT   1.0000000000
 IT   5  charge   DNS       -0.0635299738
                  INT       -0.0635299738     RAT   1.0000000000
 IT   5  spin     DNS       -0.0009501192
                  INT       -0.0009501192     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000387736
                  INT       -0.0000387736     RAT   1.0000000000
 IT   6  charge   DNS       -0.0682526218
                  INT       -0.0682526218     RAT   1.0000000000
 IT   6  spin     DNS        0.0000014309
                  INT        0.0000014309     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001947782
                  INT       -0.0001947782     RAT   1.0000000000
 IT   7  charge   DNS       -0.0607316758
                  INT       -0.0607316758     RAT   1.0000000000
 IT   7  spin     DNS        0.0069600772
                  INT        0.0069600772     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0009545872
                  INT       -0.0009545872     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199563390
 <SCF>:     TOTDOSEF    25.4220641339  TOTDOSEFX   25.4220641339

 <CHRDNS>:  TOTNOS       9.0199563390  DQ          -0.0000436610
 <CHRDNS>:  TOTDOS      25.4220641339  TOTDOSX     25.4220641339


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00004366 els.
 E_F CORRECTION      0.00000172
 NEW FERMI ENERGY    0.70183419


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0827   1.0527    0.0036  -0.0005  -0.00000  0.00000    -1.57 s      0.00
  p    1.2480   1.5300    0.0511  -0.0010   0.00057 -0.00002    -0.00 ns     0.00
  d    1.3201   0.3134    0.0683   0.0012  -0.00109 -0.00000    -0.01 cor    0.00
  f    0.3646   0.0597    0.0152   0.0007  -0.00020  0.00002   -0.01
 sum   3.0153   2.9558    0.1382   0.0004  -0.00071 -0.00001    -1.59 v+c   -1.59
 E_band         1.28336331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1056   0.5622    0.0037  -0.0007  -0.00000  0.00000    -3.50 s      1.96
  p    1.9520   0.6502    0.0300  -0.0013  -0.00030 -0.00005    -0.05 ns    -0.02
  d   16.2520   2.6146   -0.8292  -0.0216   0.05936 -0.00011     0.04 cor    1.94
  f    0.3559   0.0667    0.0142   0.0006  -0.00005  0.00002   -0.01
 sum  18.6656   3.8937   -0.7813  -0.0229   0.05902 -0.00014    -3.52 v+c   -1.58
 E_band         2.24083172 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6066    0.0037  -0.0009  -0.00000  0.00000    -5.09 s      4.31
  p    1.8036   0.7175    0.0380  -0.0017  -0.00017 -0.00004    -0.03 ns    -0.02
  d   13.7966   3.5962   -0.0794  -0.0484   0.01429  0.00071     0.36 cor    4.28
  f    0.3457   0.0635    0.0140   0.0006  -0.00005  0.00002   -0.01
 sum  16.0480   4.9838   -0.0238  -0.0504   0.01408  0.00069    -4.76 v+c   -0.48
 E_band         2.88491777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1014   0.6418    0.0038  -0.0010  -0.00000  0.00000    -5.68 s      5.40
  p    1.7483   0.7619    0.0410  -0.0018  -0.00011 -0.00004    -0.02 ns    -0.02
  d   11.6164   4.5953    0.3263  -0.0610   0.00031  0.00054     0.46 cor    5.38
  f    0.3345   0.0606    0.0137   0.0006  -0.00004  0.00002   -0.01
 sum  13.8006   6.0595    0.3848  -0.0631   0.00016  0.00052    -5.25 v+c    0.13
 E_band         3.50633614 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0116  -0.0002  -0.00000  0.00000    -0.60 s      0.11
  p    1.3947   0.7388    0.0396  -0.0013  -0.00092  0.00000     0.01 ns    -0.00
  d    9.9786   2.5881    0.4113  -0.0014  -0.01959 -0.00011    -0.02 cor    0.11
  f    0.2863   0.0697    0.0049  -0.0004   0.00005 -0.00000    0.00
 sum  11.8451   3.9448    0.4674  -0.0032  -0.02046 -0.00011    -0.60 v+c   -0.49
 E_band         2.14752727 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0120  -0.0001  -0.00000  0.00000    -0.19 s     -0.24
  p    1.3473   0.7949    0.0412  -0.0011  -0.00090  0.00000     0.01 ns     0.00
  d   15.6941   3.5845    0.7163   0.0078  -0.02420 -0.00057    -0.19 cor   -0.23
  f    0.2746   0.0666    0.0045  -0.0004   0.00004 -0.00000    0.00
 sum  17.5072   5.0344    0.7741   0.0062  -0.02506 -0.00058    -0.37 v+c   -0.60
 E_band         2.78732924 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0125   0.0021  -0.00000 -0.00000    12.29 s    -22.16
  p    1.3467   0.8248    0.0403   0.0021  -0.00088 -0.00002    -0.05 ns     0.10
  d   22.7477   4.6101    1.6878   0.2302   0.07425 -0.00414    -2.59 cor  -22.07
  f    0.2634   0.0637    0.0045  -0.0003   0.00004 -0.00000   -0.01
 sum  24.5563   6.1148    1.7452   0.2341   0.07342 -0.00417     9.63 v+c  -12.43
 E_band         3.44075250 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4221   9.0200             0.0262           -0.00091
 E_band         4.88216562 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955843871024827     
 <SCF>:   QEL    21.893689132814778     
 <SCF>:   QEL    22.983787530940276     
 <SCF>:   QEL    24.059508277780292     
 <SCF>:   QEL    21.944776984891174     
 <SCF>:   QEL    23.034436354788888     
 <SCF>:   QEL    24.114818993605404     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95584  -0.04416   0.00000    1  -0.01078   0.00755
       2   721  22  21.89369  -0.10631   0.00000    1  -0.01078   0.00755
       3   721  23  22.98379  -0.01621  -0.00000    1  -0.01078   0.00755
       4   721  24  24.05951   0.05951  -0.00000    1  -0.01078   0.00755
       5   721  22  21.94478  -0.05522  -0.00000    2   0.01078  -0.00755
       6   721  23  23.03444   0.03444  -0.00000    2   0.01078  -0.00755
       7   721  24  24.11482   0.11482  -0.00000    2   0.01078  -0.00755

     total energy       -3094.24296819

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751089
 *******************************************************************************

     rms-error for type  1:  V =  6.9450D-04     B =  1.2101D-04
     rms-error for type  2:  V =  2.3548D-03     B =  3.5257D-04
     rms-error for type  3:  V =  8.9994D-04     B =  8.2885D-04
     rms-error for type  4:  V =  7.2641D-04     B =  9.9759D-04
     rms-error for type  5:  V =  1.4865D-03     B =  3.0396D-04
     rms-error for type  6:  V =  1.0412D-03     B =  9.4978D-04
     rms-error for type  7:  V =  5.1395D-03     B =  1.2177D-03
     iter.  71     average:  V =  5.1395D-03     B =  1.2177D-03

     execution time for last iteration        13.974 sec


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


 *******************************************************************************
  71 ERR 0.514E-02 0.122E-02 EF  0.70183  0.00000 D  25.422 M   0.0262  -0.0009
     ETOT      -3094.24296819    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386506     2     2    core     -
          Al     1  13   2  s  1/2      -6.750965     2     4    core     -
          Al     1  13   2  p  1/2      -3.994010
          Al     1  13   2  p  3/2      -3.961692     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613258     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123307     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679221
          Ti     2  22   2  p  3/2     -31.256217     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361449     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677875
          Ti     2  22   3  p  3/2      -1.629805     6    18    core     -

          V      3  23   1  s  1/2    -392.025472     2     2    core     -
          V      3  23   2  s  1/2     -42.980617     2     4    core     -
          V      3  23   2  p  1/2     -36.105003
          V      3  23   2  p  3/2     -35.584709     6    10    core     -
          V      3  23   3  s  1/2      -3.927894     2    12    core     -
          V      3  23   3  p  1/2      -2.071923
          V      3  23   3  p  3/2      -2.010514     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202541     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048010     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736225
          Cr     4  24   2  p  3/2     -40.102633     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487693     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457492
          Cr     4  24   3  p  3/2      -2.380795     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652235     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165278     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720859
          Ti     5  22   2  p  3/2     -31.297871     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395221     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709378
          Ti     5  22   3  p  3/2      -1.661084     6    18    core     -

          V      6  23   1  s  1/2    -392.059785     2     2    core     -
          V      6  23   2  s  1/2     -43.015732     2     4    core     -
          V      6  23   2  p  1/2     -36.140008
          V      6  23   2  p  3/2     -35.619718     6    10    core     -
          V      6  23   3  s  1/2      -3.957716     2    12    core     -
          V      6  23   3  p  1/2      -2.100229
          V      6  23   3  p  3/2      -2.038645     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222866     2     2    core     -
          Cr     7  24   2  s  1/2     -48.066876     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755207
          Cr     7  24   2  p  3/2     -40.121605     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504802     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473812
          Cr     7  24   3  p  3/2      -2.397015     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38651594      -345271.081    -0.997
   1   1s1/2  1/2  -1   2    -109.38649565       345271.098     0.997
                                                      0.018    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097555       -23335.465    -1.000
   1   2s1/2  1/2  -1   3      -6.75095426        23335.449     1.000
                                                     -0.016     0.000

   1   2p3/2 -3/2  -2  18      -3.96170437        -3543.488    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169595        -1181.935    -0.332
   1   2p1/2 -1/2   1   5      -3.99400599        -6003.762     0.332
   1   2p3/2  1/2  -2   3      -3.96168754         1180.392     0.334
   1   2p1/2  1/2   1   3      -3.99401441         6005.306    -0.334
   1   2p3/2  3/2  -2   3      -3.96167913         3543.488     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    -355.61326353     -1761356.056    -0.992
   2   1s1/2  1/2  -1   2    -355.61325276      1761356.119     0.992
                                                      0.064    -0.000

   2   2s1/2 -1/2  -1   8     -38.12351574      -154129.464    -0.999
   2   2s1/2  1/2  -1   3     -38.12309798       154131.697     0.999
                                                      2.233    -0.000

   2   2p3/2 -3/2  -2  10     -31.25638399       -25846.461    -0.998
   2   2p3/2 -1/2  -2   3     -31.25627255        -8621.258    -0.332
   2   2p1/2 -1/2   1   5     -31.67916656       -45062.905     0.331
   2   2p3/2  1/2  -2   3     -31.25616116         8609.855     0.333
   2   2p1/2  1/2   1   3     -31.67927584        45073.925    -0.333
   2   2p3/2  3/2  -2   3     -31.25604983        25846.839     0.998
                                                     -0.004    -0.000

   2   3s1/2 -1/2  -1  11      -3.36206553       -21216.423    -1.000
   2   3s1/2  1/2  -1   3      -3.36083254        21216.163     1.000
                                                     -0.260     0.000

   2   3p3/2 -3/2  -2  14      -1.63041639        -2965.171    -1.000
   2   3p3/2 -1/2  -2   4      -1.63000210        -1010.327    -0.310
   2   3p1/2 -1/2   1   5      -1.67767787        -5163.057     0.310
   2   3p3/2  1/2  -2   4      -1.62959490          967.994     0.356
   2   3p1/2  1/2   1   4      -1.67808557         5205.449    -0.355
   2   3p3/2  3/2  -2   3      -1.62919444         2965.100     1.000
                                                     -0.012     0.000

  ---------------------------------------------------------
                                                      2.021
                                      (S)             2.036
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00001028

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02547935     -2023733.358    -0.991
   3   1s1/2  1/2  -1   2    -392.02546478      2023733.535     0.991
                                                      0.176    -0.000

   3   2s1/2 -1/2  -1   7     -42.98118516      -180155.215    -0.998
   3   2s1/2  1/2  -1   3     -42.98004975       180161.412     0.998
                                                      6.197    -0.000

   3   2p3/2 -3/2  -2   9     -35.58515722       -30275.670    -0.998
   3   2p3/2 -1/2  -2   3     -35.58485782       -10106.685    -0.331
   3   2p1/2 -1/2   1   5     -36.10485660       -52999.557     0.330
   3   2p3/2  1/2  -2   3     -35.58455875        10077.518     0.334
   3   2p1/2  1/2   1   3     -36.10514952        53027.662    -0.333
   3   2p3/2  3/2  -2   3     -35.58426002        30276.718     0.998
                                                     -0.014    -0.000

   3   3s1/2 -1/2  -1  10      -3.92937327       -25385.211    -1.000
   3   3s1/2  1/2  -1   3      -3.92641560        25383.343     1.000
                                                     -1.868     0.000

   3   3p3/2 -3/2  -2  14      -2.01196308        -3598.501    -1.000
   3   3p3/2 -1/2  -2   4      -2.01096629        -1250.466    -0.290
   3   3p1/2 -1/2   1   5      -2.07146947        -6269.265     0.290
   3   3p3/2  1/2  -2   4      -2.01000138         1154.948     0.374
   3   3p1/2  1/2   1   4      -2.07243715         6365.210    -0.374
   3   3p3/2  3/2  -2   3      -2.00906548         3598.064     1.000
                                                     -0.011     0.000

  ---------------------------------------------------------
                                                      4.481
                                      (S)             4.506
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000922

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20255179     -2312158.950    -0.990
   4   1s1/2  1/2  -1   2    -430.20252925      2312159.253     0.990
                                                      0.303    -0.000

   4   2s1/2 -1/2  -1   7     -48.04884821      -209104.440    -0.998
   4   2s1/2  1/2  -1   3     -48.04717180       209113.686     0.998
                                                      9.246    -0.000

   4   2p3/2 -3/2  -2   9     -40.10329215       -35185.716    -0.998
   4   2p3/2 -1/2  -2   3     -40.10285205       -11749.359    -0.331
   4   2p1/2 -1/2   1   5     -40.73601045       -61863.298     0.330
   4   2p3/2  1/2  -2   3     -40.10241256        11708.431     0.334
   4   2p1/2  1/2   1   3     -40.73644037        61902.641    -0.333
   4   2p3/2  3/2  -2   3     -40.10197366        35187.277     0.998
                                                     -0.023    -0.000

   4   3s1/2 -1/2  -1  11      -4.48966963       -29940.063    -1.000
   4   3s1/2  1/2  -1   3      -4.48571630        29936.211     1.000
                                                     -3.852     0.000

   4   3p3/2 -3/2  -2  14      -2.38272019        -4284.378    -1.000
   4   3p3/2 -1/2  -2   4      -2.38139322        -1492.980    -0.287
   4   3p1/2 -1/2   1   5      -2.45689134        -7496.111     0.287
   4   3p3/2  1/2  -2   4      -2.38011149         1371.859     0.377
   4   3p1/2  1/2   1   4      -2.45817862         7618.095    -0.377
   4   3p3/2  3/2  -2   3      -2.37887069         4283.512     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      5.671
                                      (S)             5.697
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000494

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65224033     -1761353.535    -0.992
   5   1s1/2  1/2  -1   2    -355.65222879      1761353.581     0.992
                                                      0.046    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528402      -154128.626    -0.999
   5   2s1/2  1/2  -1   2     -38.16527281       154128.628     0.999
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  10     -31.29787819       -25845.808    -0.998
   5   2p3/2 -1/2  -2   3     -31.29787365        -8615.502    -0.333
   5   2p1/2 -1/2   1   5     -31.72085670       -45066.688     0.332
   5   2p3/2  1/2  -2   3     -31.29786912         8615.036     0.333
   5   2p1/2  1/2   1   3     -31.72086125        45067.155    -0.332
   5   2p3/2  3/2  -2   2     -31.29786459        25845.806     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524014       -21263.380    -1.000
   5   3s1/2  1/2  -1   3      -3.39520118        21263.444     1.000
                                                      0.064    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110667        -2976.109    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109161         -992.821    -0.332
   5   3p1/2 -1/2   1   5      -1.70937079        -5202.981     0.332
   5   3p3/2  1/2  -2   3      -1.66107656          991.262     0.334
   5   3p1/2  1/2   1   3      -1.70938569         5204.512    -0.334
   5   3p3/2  3/2  -2   3      -1.66106151         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.111
                                      (S)             0.112
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000140

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05978803     -2023733.865    -0.991
   6   1s1/2  1/2  -1   2    -392.05978208      2023733.879     0.991
                                                      0.014    -0.000

   6   2s1/2 -1/2  -1   7     -43.01568802      -180158.533    -0.998
   6   2s1/2  1/2  -1   3     -43.01577658       180158.024     0.998
                                                     -0.509     0.000

   6   2p3/2 -3/2  -2   9     -35.61968422       -30276.038    -0.998
   6   2p3/2 -1/2  -2   3     -35.61970661       -10090.907    -0.333
   6   2p1/2 -1/2   1   5     -36.14001848       -53014.326     0.332
   6   2p3/2  1/2  -2   3     -35.61972900        10093.090     0.333
   6   2p1/2  1/2   1   2     -36.13999662        53012.232    -0.332
   6   2p3/2  3/2  -2   2     -35.61975139        30275.950     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95760609       -25418.960    -1.000
   6   3s1/2  1/2  -1   3      -3.95782676        25419.154     1.000
                                                      0.194    -0.000

   6   3p3/2 -3/2  -2  14      -2.03853912        -3606.783    -1.000
   6   3p3/2 -1/2  -2   3      -2.03860936        -1198.811    -0.336
   6   3p1/2 -1/2   1   5      -2.10026486        -6338.501     0.336
   6   3p3/2  1/2  -2   3      -2.03867976         1205.766     0.330
   6   3p1/2  1/2   1   3      -2.10019411         6331.489    -0.330
   6   3p3/2  3/2  -2   3      -2.03875033         3606.841     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.299
                                      (S)            -0.301
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22284884     -2312163.777    -0.990
   7   1s1/2  1/2  -1   2    -430.22288375      2312162.636     0.990
                                                     -1.141     0.000

   7   2s1/2 -1/2  -1   7     -48.06340197      -209130.210    -0.998
   7   2s1/2  1/2  -1   3     -48.07035133       209091.537     0.998
                                                    -38.673     0.000

   7   2p3/2 -3/2  -2   9     -40.11888291       -35190.248    -0.998
   7   2p3/2 -1/2  -2   4     -40.12068754       -11645.565    -0.340
   7   2p1/2 -1/2   1   5     -40.75610463       -61964.004     0.339
   7   2p3/2  1/2  -2   3     -40.12250223        11814.558     0.325
   7   2p1/2  1/2   1   3     -40.75433008        61801.642    -0.324
   7   2p3/2  3/2  -2   3     -40.12432716        35183.716     0.998
                                                      0.099     0.000

   7   3s1/2 -1/2  -1  11      -4.49665880       -29946.097    -1.000
   7   3s1/2  1/2  -1   3      -4.51294466        29962.939     1.000
                                                     16.843    -0.000

   7   3p3/2 -3/2  -2  14      -2.38910268        -4286.512    -1.000
   7   3p3/2 -1/2  -2   4      -2.39370276        -1250.015    -0.497
   7   3p1/2 -1/2   1   5      -2.47713712        -7750.445     0.497
   7   3p3/2  1/2  -2   4      -2.39888026         1755.483     0.133
   7   3p1/2  1/2   1   4      -2.47193537         7241.168    -0.133
   7   3p3/2  3/2  -2   3      -2.40492881         4290.321     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                    -22.872
                                      (S)           -22.971
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001455


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361566397
                  INT       -0.0361566397     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000896749
                  INT       -0.0000896749     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000137802
                  INT        0.0000137802     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037864749
                  INT       -0.0037864749     RAT   1.0000000000
 IT   2  spin     DNS       -0.0040724425
                  INT       -0.0040724425     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000065710
                  INT       -0.0000065710     RAT   1.0000000000
 IT   3  charge   DNS        0.0113400925
                  INT        0.0113400925     RAT   1.0000000000
 IT   3  spin     DNS       -0.0051796526
                  INT       -0.0051796526     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000888989
                  INT        0.0000888989     RAT   1.0000000000
 IT   4  charge   DNS        0.0117438067
                  INT        0.0117438067     RAT   1.0000000000
 IT   4  spin     DNS       -0.0039476747
                  INT       -0.0039476747     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000020182
                  INT        0.0000020182     RAT   1.0000000000
 IT   5  charge   DNS       -0.0635165454
                  INT       -0.0635165454     RAT   1.0000000000
 IT   5  spin     DNS       -0.0009797425
                  INT       -0.0009797425     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000398916
                  INT       -0.0000398916     RAT   1.0000000000
 IT   6  charge   DNS       -0.0682294924
                  INT       -0.0682294924     RAT   1.0000000000
 IT   6  spin     DNS        0.0000179913
                  INT        0.0000179913     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0002024026
                  INT       -0.0002024026     RAT   1.0000000000
 IT   7  charge   DNS       -0.0606417141
                  INT       -0.0606417141     RAT   1.0000000000
 IT   7  spin     DNS        0.0072360117
                  INT        0.0072360117     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0009875045
                  INT       -0.0009875045     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200159564
 <SCF>:     TOTDOSEF    25.4215537769  TOTDOSEFX   25.4215537769

 <CHRDNS>:  TOTNOS       9.0200159564  DQ           0.0000159564
 <CHRDNS>:  TOTDOS      25.4215537769  TOTDOSX     25.4215537769


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001596 els.
 E_F CORRECTION     -0.00000063
 NEW FERMI ENERGY    0.70183356


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0827   1.0527    0.0037  -0.0005  -0.00000  0.00000    -1.62 s      0.00
  p    1.2480   1.5300    0.0531  -0.0010   0.00059 -0.00002    -0.00 ns     0.00
  d    1.3199   0.3134    0.0709   0.0012  -0.00113 -0.00000    -0.01 cor    0.00
  f    0.3645   0.0597    0.0158   0.0007  -0.00021  0.00002   -0.01
 sum   3.0152   2.9558    0.1435   0.0004  -0.00074 -0.00001    -1.65 v+c   -1.65
 E_band         1.28337200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1056   0.5622    0.0039  -0.0007  -0.00000  0.00000    -3.63 s      2.04
  p    1.9524   0.6502    0.0315  -0.0013  -0.00031 -0.00005    -0.06 ns    -0.02
  d   16.2588   2.6146   -0.8611  -0.0224   0.06153 -0.00011     0.04 cor    2.02
  f    0.3558   0.0667    0.0147   0.0006  -0.00005  0.00002   -0.01
 sum  18.6726   3.8937   -0.8110  -0.0238   0.06117 -0.00014    -3.65 v+c   -1.63
 E_band         2.24083207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1021   0.6066    0.0039  -0.0010  -0.00000  0.00000    -5.29 s      4.51
  p    1.8039   0.7175    0.0397  -0.0018  -0.00018 -0.00005    -0.03 ns    -0.02
  d   13.7998   3.5962   -0.0811  -0.0504   0.01460  0.00074     0.38 cor    4.48
  f    0.3456   0.0635    0.0145   0.0006  -0.00005  0.00002   -0.01
 sum  16.0514   4.9838   -0.0229  -0.0525   0.01438  0.00072    -4.96 v+c   -0.47
 E_band         2.88492120 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1014   0.6418    0.0039  -0.0010  -0.00000  0.00000    -5.94 s      5.70
  p    1.7485   0.7619    0.0429  -0.0018  -0.00012 -0.00004    -0.02 ns    -0.03
  d   11.6184   4.5952    0.3416  -0.0639   0.00004  0.00057     0.48 cor    5.67
  f    0.3344   0.0606    0.0142   0.0006  -0.00004  0.00002   -0.01
 sum  13.8029   6.0595    0.4026  -0.0662  -0.00012  0.00055    -5.48 v+c    0.19
 E_band         3.50633590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0121  -0.0002  -0.00000  0.00000    -0.61 s      0.11
  p    1.3949   0.7388    0.0414  -0.0013  -0.00095  0.00000     0.01 ns    -0.00
  d    9.9789   2.5881    0.4281  -0.0014  -0.02035 -0.00011    -0.02 cor    0.11
  f    0.2863   0.0697    0.0051  -0.0004   0.00005 -0.00000    0.00
 sum  11.8457   3.9448    0.4866  -0.0033  -0.02125 -0.00011    -0.61 v+c   -0.50
 E_band         2.14753179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884    0.0125  -0.0001  -0.00000  0.00000    -0.15 s     -0.30
  p    1.3475   0.7949    0.0430  -0.0012  -0.00094  0.00000     0.01 ns     0.00
  d   15.6936   3.5845    0.7459   0.0086  -0.02513 -0.00060    -0.20 cor   -0.30
  f    0.2746   0.0666    0.0047  -0.0004   0.00005 -0.00000    0.00
 sum  17.5069   5.0344    0.8062   0.0070  -0.02602 -0.00061    -0.34 v+c   -0.64
 E_band         2.78733839 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0130   0.0022  -0.00000 -0.00000    12.75 s    -22.97
  p    1.3469   0.8248    0.0421   0.0022  -0.00091 -0.00002    -0.05 ns     0.10
  d   22.7386   4.6101    1.7485   0.2386   0.07713 -0.00429    -2.69 cor  -22.87
  f    0.2634   0.0637    0.0047  -0.0003   0.00005 -0.00000   -0.01
 sum  24.5474   6.1148    1.8083   0.2427   0.07626 -0.00432    10.00 v+c  -12.87
 E_band         3.44074049 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4216   9.0200             0.0271           -0.00094
 E_band         4.88217270 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955849694199088     
 <SCF>:   QEL    21.893693203525658     
 <SCF>:   QEL    22.983782252091231     
 <SCF>:   QEL    24.059497496986037     
 <SCF>:   QEL    21.944771671197085     
 <SCF>:   QEL    23.034432679663222     
 <SCF>:   QEL    24.114839347365248     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95585  -0.04415  -0.00000    1  -0.01079   0.00756
       2   721  22  21.89369  -0.10631  -0.00000    1  -0.01079   0.00756
       3   721  23  22.98378  -0.01622  -0.00000    1  -0.01079   0.00756
       4   721  24  24.05950   0.05950  -0.00000    1  -0.01079   0.00756
       5   721  22  21.94477  -0.05523   0.00000    2   0.01079  -0.00756
       6   721  23  23.03443   0.03443  -0.00000    2   0.01079  -0.00756
       7   721  24  24.11484   0.11484   0.00000    2   0.01079  -0.00756

     total energy       -3094.24296915

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751089
 *******************************************************************************

     rms-error for type  1:  V =  7.4474D-04     B =  1.2228D-04
     rms-error for type  2:  V =  2.2235D-03     B =  3.4800D-04
     rms-error for type  3:  V =  9.3998D-04     B =  8.2789D-04
     rms-error for type  4:  V =  8.3209D-04     B =  1.0010D-03
     rms-error for type  5:  V =  1.6078D-03     B =  3.0176D-04
     rms-error for type  6:  V =  1.1529D-03     B =  9.6688D-04
     rms-error for type  7:  V =  5.5432D-03     B =  1.2722D-03
     iter.  72     average:  V =  5.5432D-03     B =  1.2722D-03

     execution time for last iteration        14.007 sec


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


 *******************************************************************************
  72 ERR 0.554E-02 0.127E-02 EF  0.70183 -0.00000 D  25.422 M   0.0271  -0.0009
     ETOT      -3094.24296915    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386534     2     2    core     -
          Al     1  13   2  s  1/2      -6.750946     2     4    core     -
          Al     1  13   2  p  1/2      -3.993998
          Al     1  13   2  p  3/2      -3.961680     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613009     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123258     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679150
          Ti     2  22   2  p  3/2     -31.256147     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361450     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677872
          Ti     2  22   3  p  3/2      -1.629802     6    18    core     -

          V      3  23   1  s  1/2    -392.025153     2     2    core     -
          V      3  23   2  s  1/2     -42.980534     2     4    core     -
          V      3  23   2  p  1/2     -36.104892
          V      3  23   2  p  3/2     -35.584600     6    10    core     -
          V      3  23   3  s  1/2      -3.927914     2    12    core     -
          V      3  23   3  p  1/2      -2.071939
          V      3  23   3  p  3/2      -2.010531     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202102     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047925     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736098
          Cr     4  24   2  p  3/2     -40.102509     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487718     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457512
          Cr     4  24   3  p  3/2      -2.380816     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652235     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165343     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720918
          Ti     5  22   2  p  3/2     -31.297931     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395253     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709408
          Ti     5  22   3  p  3/2      -1.661113     6    18    core     -

          V      6  23   1  s  1/2    -392.059728     2     2    core     -
          V      6  23   2  s  1/2     -43.015770     2     4    core     -
          V      6  23   2  p  1/2     -36.140036
          V      6  23   2  p  3/2     -35.619747     6    10    core     -
          V      6  23   3  s  1/2      -3.957742     2    12    core     -
          V      6  23   3  p  1/2      -2.100253
          V      6  23   3  p  3/2      -2.038668     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222737     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067048     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755344
          Cr     7  24   2  p  3/2     -40.121744     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504943     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473940
          Cr     7  24   3  p  3/2      -2.397142     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38654179      -345271.057    -0.997
   1   1s1/2  1/2  -1   2    -109.38652666       345271.073     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75095445       -23335.500    -1.000
   1   2s1/2  1/2  -1   3      -6.75093820        23335.490     1.000
                                                     -0.009     0.000

   1   2p3/2 -3/2  -2  18      -3.96168942        -3543.497    -1.000
   1   2p3/2 -1/2  -2   3      -3.96168295        -1181.760    -0.333
   1   2p1/2 -1/2   1   5      -3.99399503        -6003.958     0.332
   1   2p3/2  1/2  -2   3      -3.96167647         1180.572     0.334
   1   2p1/2  1/2   1   3      -3.99400151         6005.145    -0.334
   1   2p3/2  3/2  -2   3      -3.96167000         3543.498     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    -355.61301296     -1761355.768    -0.992
   2   1s1/2  1/2  -1   2    -355.61300526      1761355.808     0.992
                                                      0.040    -0.000

   2   2s1/2 -1/2  -1   8     -38.12338298      -154129.582    -0.999
   2   2s1/2  1/2  -1   3     -38.12313207       154130.915     0.999
                                                      1.333    -0.000

   2   2p3/2 -3/2  -2  10     -31.25624761       -25846.457    -0.998
   2   2p3/2 -1/2  -2   3     -31.25618054        -8618.958    -0.332
   2   2p1/2 -1/2   1   5     -31.67911692       -45064.963     0.332
   2   2p3/2  1/2  -2   3     -31.25611350         8612.094     0.333
   2   2p1/2  1/2   1   3     -31.67918271        45071.598    -0.332
   2   2p3/2  3/2  -2   3     -31.25604647        25846.684     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36181965       -21216.471    -1.000
   2   3s1/2  1/2  -1   3      -3.36108052        21216.313     1.000
                                                     -0.158     0.000

   2   3p3/2 -3/2  -2  14      -1.63016822        -2965.178    -1.000
   2   3p3/2 -1/2  -2   4      -1.62992155        -1001.353    -0.320
   2   3p1/2 -1/2   1   5      -1.67775195        -5172.086     0.319
   2   3p3/2  1/2  -2   3      -1.62967740          975.980     0.347
   2   3p1/2  1/2   1   3      -1.67799640         5197.494    -0.347
   2   3p3/2  3/2  -2   3      -1.62943569         2965.135     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      1.206
                                      (S)             1.216
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000617

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02515810     -2023733.035    -0.991
   3   1s1/2  1/2  -1   2    -392.02514792      2023733.140     0.991
                                                      0.105    -0.000

   3   2s1/2 -1/2  -1   7     -42.98086209      -180156.085    -0.998
   3   2s1/2  1/2  -1   3     -42.98020583       180159.655     0.998
                                                      3.570    -0.000

   3   2p3/2 -3/2  -2   9     -35.58485915       -30275.789    -0.998
   3   2p3/2 -1/2  -2   3     -35.58468596       -10100.483    -0.332
   3   2p1/2 -1/2   1   5     -36.10480698       -53005.320     0.331
   3   2p3/2  1/2  -2   3     -35.58451288        10083.602     0.334
   3   2p1/2  1/2   1   3     -36.10497652        53021.589    -0.333
   3   2p3/2  3/2  -2   3     -35.58433991        30276.393     0.998
                                                     -0.008    -0.000

   3   3s1/2 -1/2  -1  10      -3.92876855       -25384.825    -1.000
   3   3s1/2  1/2  -1   3      -3.92705856        25383.765     1.000
                                                     -1.060     0.000

   3   3p3/2 -3/2  -2  14      -2.01136878        -3598.411    -1.000
   3   3p3/2 -1/2  -2   4      -2.01079981        -1228.136    -0.309
   3   3p1/2 -1/2   1   5      -2.07166955        -6291.698     0.308
   3   3p3/2  1/2  -2   4      -2.01024131         1172.919     0.357
   3   3p1/2  1/2   1   4      -2.07222962         6347.156    -0.357
   3   3p3/2  3/2  -2   3      -2.00969271         3598.164     1.000
                                                     -0.007     0.000

  ---------------------------------------------------------
                                                      2.601
                                      (S)             2.615
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000538

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20210856     -2312158.474    -0.990
   4   1s1/2  1/2  -1   2    -430.20209459      2312158.636     0.990
                                                      0.162    -0.000

   4   2s1/2 -1/2  -1   7     -48.04836343      -209105.990    -0.998
   4   2s1/2  1/2  -1   3     -48.04748741       209110.804     0.998
                                                      4.815    -0.000

   4   2p3/2 -3/2  -2   9     -40.10285401       -35185.932    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262392       -11739.503    -0.332
   4   2p1/2 -1/2   1   5     -40.73598549       -61872.444     0.331
   4   2p3/2  1/2  -2   3     -40.10239399        11718.090     0.334
   4   2p1/2  1/2   1   3     -40.73621044        61893.031    -0.333
   4   2p3/2  3/2  -2   3     -40.10216422        35186.745     0.998
                                                     -0.012    -0.000

   4   3s1/2 -1/2  -1  11      -4.48875320       -29939.228    -1.000
   4   3s1/2  1/2  -1   3      -4.48668240        29937.277     1.000
                                                     -1.952     0.000

   4   3p3/2 -3/2  -2  13      -2.38182483        -4284.187    -1.000
   4   3p3/2 -1/2  -2   4      -2.38114003        -1460.941    -0.309
   4   3p1/2 -1/2   1   5      -2.45718652        -7528.408     0.309
   4   3p3/2  1/2  -2   4      -2.38046739         1397.480     0.356
   4   3p1/2  1/2   1   4      -2.45786197         7592.306    -0.356
   4   3p3/2  3/2  -2   3      -2.37980629         4283.749     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      3.011
                                      (S)             3.025
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000266

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223851     -1761353.412    -0.992
   5   1s1/2  1/2  -1   2    -355.65223093      1761353.442     0.992
                                                      0.030    -0.000

   5   2s1/2 -1/2  -1   8     -38.16535424      -154128.515    -0.999
   5   2s1/2  1/2  -1   2     -38.16533230       154128.596     0.999
                                                      0.081    -0.000

   5   2p3/2 -3/2  -2  10     -31.29794125       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29793445        -8615.611    -0.333
   5   2p1/2 -1/2   1   5     -31.72091488       -45066.544     0.332
   5   2p3/2  1/2  -2   3     -31.29792764         8614.913     0.333
   5   2p1/2  1/2   1   3     -31.72092162        45067.229    -0.332
   5   2p3/2  3/2  -2   2     -31.29792083        25845.794     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528657       -21263.526    -1.000
   5   3s1/2  1/2  -1   3      -3.39521864        21263.555     1.000
                                                      0.029    -0.000

   5   3p3/2 -3/2  -2  15      -1.66114866        -2976.139    -1.000
   5   3p3/2 -1/2  -2   4      -1.66112486         -993.284    -0.332
   5   3p1/2 -1/2   1   5      -1.70939571        -5202.561     0.332
   5   3p3/2  1/2  -2   3      -1.66110109          990.819     0.335
   5   3p1/2  1/2   1   3      -1.70941941         5205.012    -0.334
   5   3p3/2  3/2  -2   3      -1.66107734         2976.154     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000116

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972997     -2023733.687    -0.991
   6   1s1/2  1/2  -1   2    -392.05972542      2023733.697     0.991
                                                      0.010    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574140      -180158.308    -0.998
   6   2s1/2  1/2  -1   2     -43.01579922       180157.970     0.998
                                                     -0.338     0.000

   6   2p3/2 -3/2  -2   9     -35.61972513       -30275.988    -0.998
   6   2p3/2 -1/2  -2   4     -35.61973966       -10091.278    -0.333
   6   2p1/2 -1/2   1   5     -36.14004307       -53013.897     0.332
   6   2p3/2  1/2  -2   2     -35.61975420        10092.695     0.333
   6   2p1/2  1/2   1   2     -36.14002888        53012.538    -0.332
   6   2p3/2  3/2  -2   2     -35.61976874        30275.930     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95767043       -25419.117    -1.000
   6   3s1/2  1/2  -1   3      -3.95781441        25419.255     1.000
                                                      0.137    -0.000

   6   3p3/2 -3/2  -2  14      -2.03859909        -3606.816    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864486        -1200.022    -0.335
   6   3p1/2 -1/2   1   5      -2.10027596        -6337.331     0.335
   6   3p3/2  1/2  -2   3      -2.03869070         1204.550     0.331
   6   3p1/2  1/2   1   3      -2.10022988         6332.763    -0.331
   6   3p3/2  3/2  -2   3      -2.03873661         3606.856     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.190
                                      (S)            -0.191
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272562     -2312163.085    -0.990
   7   1s1/2  1/2  -1   2    -430.22274780      2312162.353     0.990
                                                     -0.733     0.000

   7   2s1/2 -1/2  -1   7     -48.06482269      -209122.754    -0.998
   7   2s1/2  1/2  -1   3     -48.06927274       209097.990     0.998
                                                    -24.764     0.000

   7   2p3/2 -3/2  -2   9     -40.12000125       -35188.948    -0.998
   7   2p3/2 -1/2  -2   4     -40.12115917       -11675.284    -0.337
   7   2p1/2 -1/2   1   5     -40.75591631       -61935.216     0.336
   7   2p3/2  1/2  -2   3     -40.12232124        11783.496     0.328
   7   2p1/2  1/2   1   3     -40.75477994        61831.249    -0.327
   7   2p3/2  3/2  -2   3     -40.12348749        35184.766     0.998
                                                      0.063     0.000

   7   3s1/2 -1/2  -1  11      -4.49973042       -29949.679    -1.000
   7   3s1/2  1/2  -1   3      -4.51015509        29960.489     1.000
                                                     10.811    -0.000

   7   3p3/2 -3/2  -2  14      -2.39207728        -4287.310    -1.000
   7   3p3/2 -1/2  -2   4      -2.39516924        -1299.664    -0.443
   7   3p1/2 -1/2   1   5      -2.47592092        -7700.351     0.442
   7   3p3/2  1/2  -2   4      -2.39851971         1620.214     0.209
   7   3p1/2  1/2   1   4      -2.47255488         7377.355    -0.208
   7   3p3/2  3/2  -2   3      -2.40220674         4289.755     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -14.623
                                      (S)           -14.686
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000943


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362080747
                  INT       -0.0362080747     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000708119
                  INT       -0.0000708119     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000091061
                  INT        0.0000091061     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037631163
                  INT       -0.0037631163     RAT   1.0000000000
 IT   2  spin     DNS       -0.0025653726
                  INT       -0.0025653726     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000104971
                  INT       -0.0000104971     RAT   1.0000000000
 IT   3  charge   DNS        0.0112466234
                  INT        0.0112466234     RAT   1.0000000000
 IT   3  spin     DNS       -0.0032916512
                  INT       -0.0032916512     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000544415
                  INT        0.0000544415     RAT   1.0000000000
 IT   4  charge   DNS        0.0116569356
                  INT        0.0116569356     RAT   1.0000000000
 IT   4  spin     DNS       -0.0025729077
                  INT       -0.0025729077     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000041212
                  INT        0.0000041212     RAT   1.0000000000
 IT   5  charge   DNS       -0.0636478895
                  INT       -0.0636478895     RAT   1.0000000000
 IT   5  spin     DNS       -0.0006799628
                  INT       -0.0006799628     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000269667
                  INT       -0.0000269667     RAT   1.0000000000
 IT   6  charge   DNS       -0.0684446800
                  INT       -0.0684446800     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000929571
                  INT       -0.0000929571     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001309838
                  INT       -0.0001309838     RAT   1.0000000000
 IT   7  charge   DNS       -0.0614300418
                  INT       -0.0614300418     RAT   1.0000000000
 IT   7  spin     DNS        0.0044707680
                  INT        0.0044707680     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0006455183
                  INT       -0.0006455183     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0197696788
 <SCF>:     TOTDOSEF    25.4237314376  TOTDOSEFX   25.4237314376

 <CHRDNS>:  TOTNOS       9.0197696788  DQ          -0.0002303212
 <CHRDNS>:  TOTDOS      25.4237314376  TOTDOSX     25.4237314376


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00023032 els.
 E_F CORRECTION      0.00000906
 NEW FERMI ENERGY    0.70184262


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0825   1.0527    0.0023  -0.0004  -0.00000  0.00000    -1.08 s      0.01
  p    1.2476   1.5300    0.0331  -0.0007   0.00038 -0.00001    -0.00 ns     0.00
  d    1.3213   0.3134    0.0452   0.0008  -0.00072 -0.00000    -0.01 cor    0.01
  f    0.3651   0.0597    0.0100   0.0005  -0.00012  0.00001   -0.01
 sum   3.0166   2.9558    0.0907   0.0001  -0.00047 -0.00000    -1.09 v+c   -1.09
 E_band         1.28331291 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1054   0.5622    0.0024  -0.0004  -0.00000  0.00000    -2.34 s      1.22
  p    1.9486   0.6501    0.0173  -0.0008  -0.00020 -0.00003    -0.04 ns    -0.01
  d   16.1961   2.6148   -0.5525  -0.0140   0.03980 -0.00009     0.02 cor    1.21
  f    0.3563   0.0667    0.0093   0.0004  -0.00002  0.00002   -0.01
 sum  18.6064   3.8939   -0.5235  -0.0149   0.03958 -0.00011    -2.36 v+c   -1.15
 E_band         2.24099965 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1018   0.6066    0.0024  -0.0006  -0.00000  0.00000    -3.29 s      2.62
  p    1.8008   0.7175    0.0228  -0.0011  -0.00011 -0.00003    -0.02 ns    -0.01
  d   13.7666   3.5963   -0.0664  -0.0306   0.01083  0.00044     0.23 cor    2.60
  f    0.3461   0.0635    0.0092   0.0004  -0.00002  0.00002   -0.01
 sum  16.0153   4.9839   -0.0319  -0.0320   0.01069  0.00042    -3.09 v+c   -0.49
 E_band         2.88494827 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1012   0.6417    0.0024  -0.0006  -0.00000  0.00000    -3.51 s      3.02
  p    1.7457   0.7618    0.0249  -0.0011  -0.00007 -0.00003    -0.02 ns    -0.01
  d   11.5969   4.5954    0.1952  -0.0365   0.00176  0.00032     0.28 cor    3.01
  f    0.3349   0.0606    0.0090   0.0004  -0.00001  0.00001   -0.01
 sum  13.7787   6.0596    0.2316  -0.0379   0.00168  0.00031    -3.26 v+c   -0.25
 E_band         3.50635857 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0076  -0.0001  -0.00000  0.00000    -0.52 s      0.14
  p    1.3928   0.7388    0.0244  -0.0009  -0.00061  0.00000     0.01 ns    -0.00
  d    9.9762   2.5881    0.2639  -0.0015  -0.01292 -0.00008    -0.01 cor    0.14
  f    0.2861   0.0697    0.0030  -0.0002   0.00001 -0.00000    0.00
 sum  11.8406   3.9448    0.2990  -0.0027  -0.01352 -0.00008    -0.52 v+c   -0.38
 E_band         2.14751606 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0079  -0.0001  -0.00000  0.00000    -0.19 s     -0.19
  p    1.3456   0.7949    0.0257  -0.0007  -0.00060  0.00000     0.01 ns     0.00
  d   15.7001   3.5845    0.4693   0.0048  -0.01625 -0.00039    -0.13 cor   -0.19
  f    0.2745   0.0666    0.0028  -0.0002   0.00001 -0.00000    0.00
 sum  17.5113   5.0344    0.5056   0.0038  -0.01684 -0.00039    -0.31 v+c   -0.50
 E_band         2.78725970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0082   0.0014  -0.00000 -0.00000     8.03 s    -14.69
  p    1.3450   0.8247    0.0251   0.0014  -0.00058 -0.00002    -0.03 ns     0.06
  d   22.8183   4.6099    1.1312   0.1519   0.04789 -0.00278    -1.73 cor  -14.62
  f    0.2633   0.0637    0.0028  -0.0002   0.00001 -0.00000   -0.00
 sum  24.6251   6.1145    1.1673   0.1545   0.04732 -0.00279     6.27 v+c   -8.36
 E_band         3.44076734 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4237   9.0200             0.0181           -0.00063
 E_band         4.88213345 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955835077958049     
 <SCF>:   QEL    21.893919438293892     
 <SCF>:   QEL    22.983883342111096     
 <SCF>:   QEL    24.059586912990309     
 <SCF>:   QEL    21.944841749286123     
 <SCF>:   QEL    23.034423519915418     
 <SCF>:   QEL    24.114523435028239     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95584  -0.04416  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89392  -0.10608  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98388  -0.01612  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05959   0.05959   0.00000    1  -0.01074   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03442   0.03442  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11452   0.11452   0.00000    2   0.01074  -0.00753

     total energy       -3094.24296148

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751090
 *******************************************************************************

     rms-error for type  1:  V =  5.5192D-04     B =  1.2161D-04
     rms-error for type  2:  V =  7.2106D-04     B =  3.8095D-04
     rms-error for type  3:  V =  4.5379D-04     B =  7.5432D-04
     rms-error for type  4:  V =  5.0632D-04     B =  8.9082D-04
     rms-error for type  5:  V =  3.5999D-05     B =  1.7978D-04
     rms-error for type  6:  V =  5.1571D-04     B =  4.8896D-04
     rms-error for type  7:  V =  8.7687D-04     B =  7.4102D-04
     iter.  73     average:  V =  8.7687D-04     B =  8.9082D-04

     execution time for last iteration        13.974 sec


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


 *******************************************************************************
  73 ERR 0.877E-03 0.891E-03 EF  0.70184  0.00001 D  25.424 M   0.0181  -0.0006
     ETOT      -3094.24296148    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386556     2     2    core     -
          Al     1  13   2  s  1/2      -6.750955     2     4    core     -
          Al     1  13   2  p  1/2      -3.994009
          Al     1  13   2  p  3/2      -3.961690     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612968     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679137
          Ti     2  22   2  p  3/2     -31.256134     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361431     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677850
          Ti     2  22   3  p  3/2      -1.629781     6    18    core     -

          V      3  23   1  s  1/2    -392.025081     2     2    core     -
          V      3  23   2  s  1/2     -42.980518     2     4    core     -
          V      3  23   2  p  1/2     -36.104869
          V      3  23   2  p  3/2     -35.584577     6    10    core     -
          V      3  23   3  s  1/2      -3.927920     2    12    core     -
          V      3  23   3  p  1/2      -2.071945
          V      3  23   3  p  3/2      -2.010537     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201992     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047898     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736061
          Cr     4  24   2  p  3/2     -40.102473     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487725     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457519
          Cr     4  24   3  p  3/2      -2.380822     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652236     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165354     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720928
          Ti     5  22   2  p  3/2     -31.297941     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395258     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709413
          Ti     5  22   3  p  3/2      -1.661118     6    18    core     -

          V      6  23   1  s  1/2    -392.059711     2     2    core     -
          V      6  23   2  s  1/2     -43.015774     2     4    core     -
          V      6  23   2  p  1/2     -36.140038
          V      6  23   2  p  3/2     -35.619749     6    10    core     -
          V      6  23   3  s  1/2      -3.957753     2    12    core     -
          V      6  23   3  p  1/2      -2.100263
          V      6  23   3  p  3/2      -2.038678     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222826     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067210     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755499
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505055     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474045
          Cr     7  24   3  p  3/2      -2.397245     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38656196      -345271.059    -0.997
   1   1s1/2  1/2  -1   2    -109.38655006       345271.073     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096183       -23335.509    -1.000
   1   2s1/2  1/2  -1   3      -6.75094877        23335.503     1.000
                                                     -0.005    -0.000

   1   2p3/2 -3/2  -2  18      -3.96169780        -3543.500    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169256        -1181.648    -0.333
   1   2p1/2 -1/2   1   5      -3.99400590        -6004.076     0.333
   1   2p3/2  1/2  -2   3      -3.96168731         1180.686     0.334
   1   2p1/2  1/2   1   3      -3.99401114         6005.037    -0.333
   1   2p3/2  3/2  -2   3      -3.96168207         3543.501     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61297113     -1761355.726    -0.992
   2   1s1/2  1/2  -1   2    -355.61296529      1761355.752     0.992
                                                      0.027    -0.000

   2   2s1/2 -1/2  -1   8     -38.12332627      -154129.793    -0.999
   2   2s1/2  1/2  -1   3     -38.12316861       154130.625     0.999
                                                      0.832    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619740       -25846.489    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615515        -8617.683    -0.333
   2   2p1/2 -1/2   1   5     -31.67911586       -45066.173     0.332
   2   2p3/2  1/2  -2   3     -31.25611290         8613.358     0.333
   2   2p1/2  1/2   1   3     -31.67915732        45070.355    -0.332
   2   2p3/2  3/2  -2   2     -31.25607066        25846.630     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36166259       -21216.503    -1.000
   2   3s1/2  1/2  -1   3      -3.36119886        21216.406     1.000
                                                     -0.097     0.000

   2   3p3/2 -3/2  -2  14      -1.63001040        -2965.182    -1.000
   2   3p3/2 -1/2  -2   4      -1.62985617         -996.463    -0.325
   2   3p1/2 -1/2   1   5      -1.67777473        -5177.009     0.325
   2   3p3/2  1/2  -2   3      -1.62970292          980.539     0.342
   2   3p1/2  1/2   1   3      -1.67792817         5192.955    -0.342
   2   3p3/2  3/2  -2   3      -1.62955064         2965.157     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      0.755
                                      (S)             0.761
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000391

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02508518     -2023732.974    -0.991
   3   1s1/2  1/2  -1   2    -392.02507757      2023733.037     0.991
                                                      0.063    -0.000

   3   2s1/2 -1/2  -1   7     -42.98070220      -180156.769    -0.998
   3   2s1/2  1/2  -1   3     -42.98033297       180158.764     0.998
                                                      1.995    -0.000

   3   2p3/2 -3/2  -2   9     -35.58472353       -30275.898    -0.998
   3   2p3/2 -1/2  -2   3     -35.58462588       -10096.787    -0.332
   3   2p1/2 -1/2   1   5     -36.10482096       -53008.831     0.331
   3   2p3/2  1/2  -2   3     -35.58452826        10087.266     0.333
   3   2p1/2  1/2   1   3     -36.10491660        53018.010    -0.332
   3   2p3/2  3/2  -2   3     -35.58443069        30276.235     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92840163       -25384.593    -1.000
   3   3s1/2  1/2  -1   3      -3.92743896        25384.017     1.000
                                                     -0.575     0.000

   3   3p3/2 -3/2  -2  14      -2.01100878        -3598.357    -1.000
   3   3p3/2 -1/2  -2   4      -2.01069072        -1215.332    -0.319
   3   3p1/2 -1/2   1   5      -2.07179067        -6304.562     0.319
   3   3p3/2  1/2  -2   3      -2.01037594         1184.226     0.347
   3   3p1/2  1/2   1   3      -2.07210631         6335.799    -0.347
   3   3p3/2  3/2  -2   3      -2.01006434         3598.223     1.000
                                                     -0.004     0.000

  ---------------------------------------------------------
                                                      1.475
                                      (S)             1.483
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000309

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20199691     -2312158.393    -0.990
   4   1s1/2  1/2  -1   2    -430.20198779      2312158.468     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.04808442      -209107.227    -0.998
   4   2s1/2  1/2  -1   3     -48.04771234       209109.247     0.998
                                                      2.020    -0.000

   4   2p3/2 -3/2  -2   9     -40.10261995       -35186.130    -0.998
   4   2p3/2 -1/2  -2   3     -40.10252186       -11733.337    -0.332
   4   2p1/2 -1/2   1   5     -40.73601283       -61878.293     0.331
   4   2p3/2  1/2  -2   3     -40.10242379        11724.204     0.333
   4   2p1/2  1/2   1   3     -40.73610881        61887.080    -0.332
   4   2p3/2  3/2  -2   3     -40.10232576        35186.472     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.48816762       -29938.632    -1.000
   4   3s1/2  1/2  -1   3      -4.48728186        29937.883     1.000
                                                     -0.749     0.000

   4   3p3/2 -3/2  -2  13      -2.38125477        -4284.053    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096387        -1441.826    -0.323
   4   3p1/2 -1/2   1   5      -2.45737584        -7547.661     0.323
   4   3p3/2  1/2  -2   3      -2.38067517         1414.604     0.343
   4   3p1/2  1/2   1   3      -2.45766562         7575.049    -0.343
   4   3p3/2  3/2  -2   3      -2.38038863         4283.885     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.340
                                      (S)             1.346
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000122

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223866     -1761353.397    -0.992
   5   1s1/2  1/2  -1   2    -355.65223335      1761353.417     0.992
                                                      0.020    -0.000

   5   2s1/2 -1/2  -1   8     -38.16536616      -154128.494    -0.999
   5   2s1/2  1/2  -1   2     -38.16534191       154128.599     0.999
                                                      0.105    -0.000

   5   2p3/2 -3/2  -2  10     -31.29795174       -25845.776    -0.998
   5   2p3/2 -1/2  -2   3     -31.29794464        -8615.625    -0.333
   5   2p1/2 -1/2   1   5     -31.72092475       -45066.527     0.332
   5   2p3/2  1/2  -2   3     -31.29793755         8614.898     0.333
   5   2p1/2  1/2   1   3     -31.72093175        45067.237    -0.332
   5   2p3/2  3/2  -2   2     -31.29793045        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39529444       -21263.550    -1.000
   5   3s1/2  1/2  -1   3      -3.39522168        21263.560     1.000
                                                      0.010    -0.000

   5   3p3/2 -3/2  -2  15      -1.66115551        -2976.145    -1.000
   5   3p3/2 -1/2  -2   4      -1.66113065         -993.341    -0.332
   5   3p1/2 -1/2   1   5      -1.70940045        -5202.506     0.332
   5   3p3/2  1/2  -2   3      -1.66110581          990.764     0.335
   5   3p1/2  1/2   1   3      -1.70942526         5205.075    -0.334
   5   3p3/2  3/2  -2   3      -1.66108100         2976.152     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.134
                                      (S)             0.135
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000091

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971270     -2023733.648    -0.991
   6   1s1/2  1/2  -1   2    -392.05970927      2023733.665     0.991
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   7     -43.01579542      -180157.995    -0.998
   6   2s1/2  1/2  -1   2     -43.01575329       180158.213     0.998
                                                      0.218    -0.000

   6   2p3/2 -3/2  -2   9     -35.61976610       -30275.932    -0.998
   6   2p3/2 -1/2  -2   4     -35.61975463       -10092.543    -0.333
   6   2p1/2 -1/2   1   5     -36.14003214       -53012.662     0.332
   6   2p3/2  1/2  -2   3     -35.61974316        10091.424     0.333
   6   2p1/2  1/2   1   3     -36.14004340        53013.744    -0.332
   6   2p3/2  3/2  -2   2     -35.61973169        30275.969     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95780894       -25419.209    -1.000
   6   3s1/2  1/2  -1   3      -3.95769627        25419.158     1.000
                                                     -0.051     0.000

   6   3p3/2 -3/2  -2  14      -2.03873436        -3606.838    -1.000
   6   3p3/2 -1/2  -2   4      -2.03869687        -1204.132    -0.332
   6   3p1/2 -1/2   1   5      -2.10024447        -6333.195     0.331
   6   3p3/2  1/2  -2   3      -2.03865941         1200.435     0.335
   6   3p1/2  1/2   1   3      -2.10028197         6336.899    -0.335
   6   3p3/2  3/2  -2   3      -2.03862201         3606.831     1.000
                                                     -0.000     0.000

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


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22281901     -2312162.846    -0.990
   7   1s1/2  1/2  -1   2    -430.22283368      2312162.349     0.990
                                                     -0.497     0.000

   7   2s1/2 -1/2  -1   7     -48.06570431      -209118.651    -0.998
   7   2s1/2  1/2  -1   3     -48.06871649       209101.886     0.998
                                                    -16.765     0.000

   7   2p3/2 -3/2  -2   9     -40.12071984       -35188.245    -0.998
   7   2p3/2 -1/2  -2   4     -40.12150450       -11692.521    -0.336
   7   2p1/2 -1/2   1   5     -40.75588519       -61918.606     0.335
   7   2p3/2  1/2  -2   3     -40.12229106        11765.766     0.329
   7   2p1/2  1/2   1   3     -40.75511603        61848.236    -0.328
   7   2p3/2  3/2  -2   3     -40.12307954        35185.413     0.998
                                                      0.043     0.000

   7   3s1/2 -1/2  -1  11      -4.50152904       -29951.749    -1.000
   7   3s1/2  1/2  -1   3      -4.50858159        29959.093     1.000
                                                      7.344    -0.000

   7   3p3/2 -3/2  -2  14      -2.39381953        -4287.775    -1.000
   7   3p3/2 -1/2  -2   4      -2.39597127        -1335.519    -0.409
   7   3p1/2 -1/2   1   5      -2.47532467        -7664.252     0.409
   7   3p3/2  1/2  -2   4      -2.39824715         1551.539     0.250
   7   3p1/2  1/2   1   4      -2.47303822         7446.571    -0.250
   7   3p3/2  3/2  -2   3      -2.40067146         4289.436     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -9.875
                                      (S)            -9.917
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000640


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362339229
                  INT       -0.0362339229     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000580420
                  INT       -0.0000580420     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000061424
                  INT        0.0000061424     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037803823
                  INT       -0.0037803823     RAT   1.0000000000
 IT   2  spin     DNS       -0.0016687327
                  INT       -0.0016687327     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000118320
                  INT       -0.0000118320     RAT   1.0000000000
 IT   3  charge   DNS        0.0111652752
                  INT        0.0111652752     RAT   1.0000000000
 IT   3  spin     DNS       -0.0021557406
                  INT       -0.0021557406     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000344575
                  INT        0.0000344575     RAT   1.0000000000
 IT   4  charge   DNS        0.0115739160
                  INT        0.0115739160     RAT   1.0000000000
 IT   4  spin     DNS       -0.0017445668
                  INT       -0.0017445668     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000065686
                  INT        0.0000065686     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637216734
                  INT       -0.0637216734     RAT   1.0000000000
 IT   5  spin     DNS       -0.0004960727
                  INT       -0.0004960727     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000195864
                  INT       -0.0000195864     RAT   1.0000000000
 IT   6  charge   DNS       -0.0685520702
                  INT       -0.0685520702     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001754583
                  INT       -0.0001754583     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000839514
                  INT       -0.0000839514     RAT   1.0000000000
 IT   7  charge   DNS       -0.0617188651
                  INT       -0.0617188651     RAT   1.0000000000
 IT   7  spin     DNS        0.0028537234
                  INT        0.0028537234     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0004359126
                  INT       -0.0004359126     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200936022
 <SCF>:     TOTDOSEF    25.4287939226  TOTDOSEFX   25.4287939226

 <CHRDNS>:  TOTNOS       9.0200936022  DQ           0.0000936022
 <CHRDNS>:  TOTDOS      25.4287939226  TOTDOSX     25.4287939226


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00009360 els.
 E_F CORRECTION     -0.00000368
 NEW FERMI ENERGY    0.70183894


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0825   1.0527    0.0015  -0.0003  -0.00000  0.00000    -0.73 s      0.01
  p    1.2476   1.5299    0.0211  -0.0006   0.00025 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0296   0.0005  -0.00051 -0.00000    -0.00 cor    0.01
  f    0.3655   0.0598    0.0065   0.0003  -0.00009  0.00001   -0.00
 sum   3.0180   2.9558    0.0586  -0.0001  -0.00034 -0.00000    -0.74 v+c   -0.73
 E_band         1.28326828 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1053   0.5622    0.0015  -0.0003  -0.00000  0.00000    -1.59 s      0.76
  p    1.9465   0.6501    0.0088  -0.0006  -0.00011 -0.00002    -0.02 ns    -0.01
  d   16.1626   2.6144   -0.3640  -0.0091   0.02677 -0.00007     0.01 cor    0.76
  f    0.3566   0.0667    0.0060   0.0002  -0.00002  0.00001   -0.00
 sum  18.5710   3.8934   -0.3477  -0.0097   0.02664 -0.00009    -1.61 v+c   -0.86
 E_band         2.24068852 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0015  -0.0004  -0.00000  0.00000    -2.09 s      1.48
  p    1.7991   0.7175    0.0127  -0.0007  -0.00005 -0.00002    -0.02 ns    -0.01
  d   13.7473   3.5961   -0.0544  -0.0188   0.00861  0.00026     0.14 cor    1.47
  f    0.3464   0.0635    0.0060   0.0002  -0.00002  0.00001   -0.00
 sum  15.9945   4.9836   -0.0342  -0.0196   0.00854  0.00025    -1.97 v+c   -0.49
 E_band         2.88474464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1011   0.6417    0.0016  -0.0004  -0.00000  0.00000    -2.01 s      1.35
  p    1.7441   0.7618    0.0141  -0.0007  -0.00003 -0.00002    -0.01 ns    -0.01
  d   11.5867   4.5952    0.1079  -0.0195   0.00299  0.00017     0.15 cor    1.34
  f    0.3352   0.0606    0.0058   0.0002  -0.00001  0.00001   -0.00
 sum  13.7672   6.0593    0.1295  -0.0203   0.00295  0.00016    -1.88 v+c   -0.54
 E_band         3.50615615 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0049  -0.0001  -0.00000  0.00000    -0.44 s      0.13
  p    1.3917   0.7388    0.0142  -0.0006  -0.00039 -0.00000     0.00 ns    -0.00
  d    9.9772   2.5880    0.1649  -0.0015  -0.00823 -0.00006    -0.01 cor    0.13
  f    0.2860   0.0697    0.0017  -0.0001  -0.00002 -0.00000    0.00
 sum  11.8405   3.9447    0.1859  -0.0023  -0.00864 -0.00006    -0.44 v+c   -0.31
 E_band         2.14739253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884    0.0051  -0.0001  -0.00000  0.00000    -0.41 s      0.18
  p    1.3447   0.7949    0.0152  -0.0006  -0.00038  0.00000     0.00 ns    -0.00
  d   15.7084   3.5845    0.2933   0.0004  -0.01043 -0.00021    -0.06 cor    0.18
  f    0.2744   0.0666    0.0016  -0.0001  -0.00002 -0.00000    0.00
 sum  17.5187   5.0344    0.3153  -0.0004  -0.01083 -0.00022    -0.46 v+c   -0.28
 E_band         2.78718567 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   0.6162    0.0053   0.0009  -0.00000 -0.00000     5.32 s     -9.92
  p    1.3442   0.8247    0.0149   0.0009  -0.00037 -0.00001    -0.02 ns     0.04
  d   22.8636   4.6110    0.7576   0.1016   0.03185 -0.00187    -1.16 cor   -9.87
  f    0.2632   0.0637    0.0016  -0.0001  -0.00002 -0.00000   -0.00
 sum  24.6696   6.1155    0.7794   0.1034   0.03146 -0.00189     4.13 v+c   -5.74
 E_band         3.44141756 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4288   9.0200             0.0127           -0.00044
 E_band         4.88207679 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955805832031146     
 <SCF>:   QEL    21.893413652632397     
 <SCF>:   QEL    22.983618437962956     
 <SCF>:   QEL    24.059324960371068     
 <SCF>:   QEL    21.944692231592821     
 <SCF>:   QEL    23.034386523216384     
 <SCF>:   QEL    24.115534037485887     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95581  -0.04419  -0.00000    1  -0.01089   0.00763
       2   721  22  21.89341  -0.10659  -0.00000    1  -0.01089   0.00763
       3   721  23  22.98362  -0.01638  -0.00000    1  -0.01089   0.00763
       4   721  24  24.05932   0.05932  -0.00000    1  -0.01089   0.00763
       5   721  22  21.94469  -0.05531   0.00000    2   0.01089  -0.00763
       6   721  23  23.03439   0.03439   0.00000    2   0.01089  -0.00763
       7   721  24  24.11553   0.11553   0.00000    2   0.01089  -0.00763

     total energy       -3094.24295882

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751088
 *******************************************************************************

     rms-error for type  1:  V =  1.8643D-03     B =  1.1346D-04
     rms-error for type  2:  V =  5.4550D-03     B =  3.4834D-04
     rms-error for type  3:  V =  2.0879D-03     B =  7.0562D-04
     rms-error for type  4:  V =  2.0937D-03     B =  8.4413D-04
     rms-error for type  5:  V =  3.2881D-03     B =  1.5613D-04
     rms-error for type  6:  V =  2.3540D-03     B =  3.9728D-04
     rms-error for type  7:  V =  1.1270D-02     B =  3.8552D-04
     iter.  74     average:  V =  1.1270D-02     B =  8.4413D-04

     execution time for last iteration        13.233 sec


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


 *******************************************************************************
  74 ERR 0.113E-01 0.844E-03 EF  0.70184 -0.00000 D  25.429 M   0.0127  -0.0004
     ETOT      -3094.24295882    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386548     2     2    core     -
          Al     1  13   2  s  1/2      -6.750957     2     4    core     -
          Al     1  13   2  p  1/2      -3.994009
          Al     1  13   2  p  3/2      -3.961690     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613013     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123256     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679149
          Ti     2  22   2  p  3/2     -31.256146     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361433     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677853
          Ti     2  22   3  p  3/2      -1.629783     6    18    core     -

          V      3  23   1  s  1/2    -392.025140     2     2    core     -
          V      3  23   2  s  1/2     -42.980532     2     4    core     -
          V      3  23   2  p  1/2     -36.104889
          V      3  23   2  p  3/2     -35.584597     6    10    core     -
          V      3  23   3  s  1/2      -3.927916     2    12    core     -
          V      3  23   3  p  1/2      -2.071942
          V      3  23   3  p  3/2      -2.010533     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202075     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047915     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736085
          Cr     4  24   2  p  3/2     -40.102497     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487720     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457514
          Cr     4  24   3  p  3/2      -2.380818     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652236     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165343     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720918
          Ti     5  22   2  p  3/2     -31.297931     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395252     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709408
          Ti     5  22   3  p  3/2      -1.661113     6    18    core     -

          V      6  23   1  s  1/2    -392.059723     2     2    core     -
          V      6  23   2  s  1/2     -43.015768     2     4    core     -
          V      6  23   2  p  1/2     -36.140034
          V      6  23   2  p  3/2     -35.619745     6    10    core     -
          V      6  23   3  s  1/2      -3.957747     2    12    core     -
          V      6  23   3  p  1/2      -2.100258
          V      6  23   3  p  3/2      -2.038673     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222837     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067163     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755458
          Cr     7  24   2  p  3/2     -40.121858     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505019     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38655496      -345271.062    -0.997
   1   1s1/2  1/2  -1   2    -109.38654172       345271.077     0.997
                                                      0.015    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096385       -23335.502    -1.000
   1   2s1/2  1/2  -1   3      -6.75094947        23335.495     1.000
                                                     -0.007     0.000

   1   2p3/2 -3/2  -2  18      -3.96169874        -3543.498    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169298        -1181.694    -0.333
   1   2p1/2 -1/2   1   5      -3.99400580        -6004.026     0.333
   1   2p3/2  1/2  -2   3      -3.96168723         1180.639     0.334
   1   2p1/2  1/2   1   3      -3.99401155         6005.080    -0.333
   1   2p3/2  3/2  -2   3      -3.96168148         3543.499     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61301582     -1761355.776    -0.992
   2   1s1/2  1/2  -1   2    -355.61300918      1761355.809     0.992
                                                      0.033    -0.000

   2   2s1/2 -1/2  -1   8     -38.12335613      -154129.737    -0.999
   2   2s1/2  1/2  -1   3     -38.12315618       154130.796     0.999
                                                      1.060    -0.000

   2   2p3/2 -3/2  -2  10     -31.25622661       -25846.484    -0.998
   2   2p3/2 -1/2  -2   3     -31.25617311        -8618.264    -0.332
   2   2p1/2 -1/2   1   5     -31.67912295       -45065.640     0.332
   2   2p3/2  1/2  -2   3     -31.25611962         8612.788     0.333
   2   2p1/2  1/2   1   3     -31.67917544        45070.935    -0.332
   2   2p3/2  3/2  -2   3     -31.25606614        25846.664     0.998
                                                     -0.002    -0.000

   2   3s1/2 -1/2  -1  11      -3.36172709       -21216.492    -1.000
   2   3s1/2  1/2  -1   3      -3.36113824        21216.369     1.000
                                                     -0.124     0.000

   2   3p3/2 -3/2  -2  14      -1.63007533        -2965.181    -1.000
   2   3p3/2 -1/2  -2   4      -1.62987917         -998.676    -0.322
   2   3p1/2 -1/2   1   5      -1.67775750        -5174.783     0.322
   2   3p3/2  1/2  -2   3      -1.62968460          978.457     0.344
   2   3p1/2  1/2   1   3      -1.67795231         5195.029    -0.344
   2   3p3/2  3/2  -2   3      -1.62949159         2965.148     1.000
                                                     -0.006     0.000

  ---------------------------------------------------------
                                                      0.961
                                      (S)             0.969
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000494

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02514487     -2023733.032    -0.991
   3   1s1/2  1/2  -1   2    -392.02513613      2023733.114     0.991
                                                      0.082    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077910      -180156.512    -0.998
   3   2s1/2  1/2  -1   3     -42.98028586       180159.188     0.998
                                                      2.675    -0.000

   3   2p3/2 -3/2  -2   9     -35.58479214       -30275.860    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466186       -10098.386    -0.332
   3   2p1/2 -1/2   1   5     -36.10482510       -53007.330     0.331
   3   2p3/2  1/2  -2   3     -35.58453164        10085.685     0.333
   3   2p1/2  1/2   1   3     -36.10495267        53019.572    -0.332
   3   2p3/2  3/2  -2   3     -35.58440148        30276.312     0.998
                                                     -0.006    -0.000

   3   3s1/2 -1/2  -1  10      -3.92855894       -25384.692    -1.000
   3   3s1/2  1/2  -1   3      -3.92727338        25383.908     1.000
                                                     -0.784     0.000

   3   3p3/2 -3/2  -2  14      -2.01116327        -3598.381    -1.000
   3   3p3/2 -1/2  -2   4      -2.01073728        -1220.812    -0.315
   3   3p1/2 -1/2   1   5      -2.07173679        -6299.056     0.315
   3   3p3/2  1/2  -2   3      -2.01031717         1179.290     0.351
   3   3p1/2  1/2   1   3      -2.07215806         6340.756    -0.351
   3   3p3/2  3/2  -2   3      -2.00990270         3598.197     1.000
                                                     -0.005     0.000

  ---------------------------------------------------------
                                                      1.962
                                      (S)             1.972
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000408

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20208113     -2312158.477    -0.990
   4   1s1/2  1/2  -1   2    -430.20206985      2312158.588     0.990
                                                      0.111    -0.000

   4   2s1/2 -1/2  -1   7     -48.04820624      -209106.770    -0.998
   4   2s1/2  1/2  -1   3     -48.04762384       209109.956     0.998
                                                      3.186    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272657       -35186.062    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257337       -11735.914    -0.332
   4   2p1/2 -1/2   1   5     -40.73601058       -61875.877     0.331
   4   2p3/2  1/2  -2   3     -40.10242025        11721.655     0.333
   4   2p1/2  1/2   1   3     -40.73616041        61889.591    -0.332
   4   2p3/2  3/2  -2   3     -40.10226721        35186.600     0.998
                                                     -0.008    -0.000

   4   3s1/2 -1/2  -1  11      -4.48840997       -29938.863    -1.000
   4   3s1/2  1/2  -1   3      -4.48702956        29937.614     1.000
                                                     -1.249     0.000

   4   3p3/2 -3/2  -2  13      -2.38149119        -4284.105    -1.000
   4   3p3/2 -1/2  -2   4      -2.38103681        -1449.706    -0.317
   4   3p1/2 -1/2   1   5      -2.45729424        -7539.716     0.317
   4   3p3/2  1/2  -2   3      -2.38058780         1407.359     0.349
   4   3p1/2  1/2   1   3      -2.45774506         7582.342    -0.348
   4   3p3/2  3/2  -2   3      -2.38014397         4283.825     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      2.038
                                      (S)             2.047
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000182

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223964     -1761353.418    -0.992
   5   1s1/2  1/2  -1   2    -355.65223332      1761353.443     0.992
                                                      0.025    -0.000

   5   2s1/2 -1/2  -1   8     -38.16535399      -154128.516    -0.999
   5   2s1/2  1/2  -1   2     -38.16533189       154128.604     0.999
                                                      0.088    -0.000

   5   2p3/2 -3/2  -2  10     -31.29794094       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29793427        -8615.605    -0.333
   5   2p1/2 -1/2   1   5     -31.72091486       -45066.553     0.332
   5   2p3/2  1/2  -2   3     -31.29792760         8614.921     0.333
   5   2p1/2  1/2   1   3     -31.72092146        45067.223    -0.332
   5   2p3/2  3/2  -2   2     -31.29792093        25845.795     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528602       -21263.525    -1.000
   5   3s1/2  1/2  -1   3      -3.39521884        21263.543     1.000
                                                      0.018    -0.000

   5   3p3/2 -3/2  -2  15      -1.66114791        -2976.140    -1.000
   5   3p3/2 -1/2  -2   4      -1.66112468         -993.255    -0.332
   5   3p1/2 -1/2   1   5      -1.70939604        -5202.586     0.332
   5   3p3/2  1/2  -2   3      -1.66110146          990.847     0.335
   5   3p1/2  1/2   1   3      -1.70941920         5204.982    -0.334
   5   3p3/2  3/2  -2   3      -1.66107827         2976.150     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.130
                                      (S)             0.131
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000099

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972463     -2023733.681    -0.991
   6   1s1/2  1/2  -1   2    -392.05972081      2023733.698     0.991
                                                      0.017    -0.000

   6   2s1/2 -1/2  -1   7     -43.01577982      -180158.075    -0.998
   6   2s1/2  1/2  -1   2     -43.01575677       180158.187     0.998
                                                      0.112    -0.000

   6   2p3/2 -3/2  -2   9     -35.61975431       -30275.948    -0.998
   6   2p3/2 -1/2  -2   3     -35.61974778       -10092.304    -0.333
   6   2p1/2 -1/2   1   5     -36.14003032       -53012.905     0.332
   6   2p3/2  1/2  -2   3     -35.61974125        10091.667     0.333
   6   2p1/2  1/2   1   3     -36.14003674        53013.524    -0.332
   6   2p3/2  3/2  -2   2     -35.61973472        30275.966     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777931       -25419.172    -1.000
   6   3s1/2  1/2  -1   3      -3.95771523        25419.157     1.000
                                                     -0.015     0.000

   6   3p3/2 -3/2  -2  14      -2.03870585        -3606.830    -1.000
   6   3p3/2 -1/2  -2   3      -2.03868410        -1203.351    -0.332
   6   3p1/2 -1/2   1   5      -2.10024733        -6333.974     0.332
   6   3p3/2  1/2  -2   3      -2.03866236         1201.206     0.334
   6   3p1/2  1/2   1   3      -2.10026905         6336.116    -0.334
   6   3p3/2  3/2  -2   3      -2.03864064         3606.833     1.000
                                                     -0.000     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:  0.00000041

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22282788     -2312162.992    -0.990
   7   1s1/2  1/2  -1   2    -430.22284585      2312162.390     0.990
                                                     -0.602     0.000

   7   2s1/2 -1/2  -1   7     -48.06533726      -209120.525    -0.998
   7   2s1/2  1/2  -1   3     -48.06898901       209100.201     0.998
                                                    -20.323     0.000

   7   2p3/2 -3/2  -2   9     -40.12042811       -35188.569    -0.998
   7   2p3/2 -1/2  -2   4     -40.12137890       -11684.847    -0.337
   7   2p1/2 -1/2   1   5     -40.75592704       -61926.025     0.336
   7   2p3/2  1/2  -2   3     -40.12233248        11773.645     0.329
   7   2p1/2  1/2   1   3     -40.75499456        61840.712    -0.328
   7   2p3/2  3/2  -2   3     -40.12328888        35185.137     0.998
                                                      0.052     0.000

   7   3s1/2 -1/2  -1  11      -4.50074276       -29950.843    -1.000
   7   3s1/2  1/2  -1   3      -4.50929516        29959.730     1.000
                                                      8.887    -0.000

   7   3p3/2 -3/2  -2  14      -2.39305784        -4287.572    -1.000
   7   3p3/2 -1/2  -2   4      -2.39563458        -1318.879    -0.424
   7   3p1/2 -1/2   1   5      -2.47559635        -7681.009     0.424
   7   3p3/2  1/2  -2   4      -2.39839007         1581.253     0.232
   7   3p1/2  1/2   1   4      -2.47282807         7416.625    -0.232
   7   3p3/2  3/2  -2   3      -2.40136754         4289.582     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                    -11.986
                                      (S)           -12.038
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000776


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362236250
                  INT       -0.0362236250     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000628759
                  INT       -0.0000628759     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000074347
                  INT        0.0000074347     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037802269
                  INT       -0.0037802269     RAT   1.0000000000
 IT   2  spin     DNS       -0.0020622706
                  INT       -0.0020622706     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000110635
                  INT       -0.0000110635     RAT   1.0000000000
 IT   3  charge   DNS        0.0111928660
                  INT        0.0111928660     RAT   1.0000000000
 IT   3  spin     DNS       -0.0026468581
                  INT       -0.0026468581     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000431280
                  INT        0.0000431280     RAT   1.0000000000
 IT   4  charge   DNS        0.0116044844
                  INT        0.0116044844     RAT   1.0000000000
 IT   4  spin     DNS       -0.0021024148
                  INT       -0.0021024148     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000057342
                  INT        0.0000057342     RAT   1.0000000000
 IT   5  charge   DNS       -0.0636925916
                  INT       -0.0636925916     RAT   1.0000000000
 IT   5  spin     DNS       -0.0005741795
                  INT       -0.0005741795     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000230815
                  INT       -0.0000230815     RAT   1.0000000000
 IT   6  charge   DNS       -0.0685091808
                  INT       -0.0685091808     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001434933
                  INT       -0.0001434933     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001036132
                  INT       -0.0001036132     RAT   1.0000000000
 IT   7  charge   DNS       -0.0615983090
                  INT       -0.0615983090     RAT   1.0000000000
 IT   7  spin     DNS        0.0035700671
                  INT        0.0035700671     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0005286247
                  INT       -0.0005286247     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199722075
 <SCF>:     TOTDOSEF    25.4277026680  TOTDOSEFX   25.4277026680

 <CHRDNS>:  TOTNOS       9.0199722075  DQ          -0.0000277925
 <CHRDNS>:  TOTDOS      25.4277026680  TOTDOSX     25.4277026680


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002779 els.
 E_F CORRECTION      0.00000109
 NEW FERMI ENERGY    0.70184003


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0825   1.0527    0.0019  -0.0003  -0.00000  0.00000    -0.88 s      0.01
  p    1.2477   1.5300    0.0263  -0.0006   0.00031 -0.00001    -0.00 ns     0.00
  d    1.3220   0.3134    0.0363   0.0006  -0.00061 -0.00000    -0.01 cor    0.01
  f    0.3654   0.0598    0.0080   0.0004  -0.00010  0.00001   -0.00
 sum   3.0175   2.9558    0.0725   0.0000  -0.00040 -0.00000    -0.89 v+c   -0.88
 E_band         1.28328459 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1053   0.5622    0.0019  -0.0004  -0.00000  0.00000    -1.93 s      0.97
  p    1.9474   0.6501    0.0125  -0.0007  -0.00015 -0.00003    -0.03 ns    -0.01
  d   16.1756   2.6145   -0.4441  -0.0113   0.03243 -0.00008     0.02 cor    0.96
  f    0.3565   0.0667    0.0075   0.0003  -0.00002  0.00001   -0.00
 sum  18.5848   3.8935   -0.4222  -0.0120   0.03227 -0.00010    -1.94 v+c   -0.98
 E_band         2.24074298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1018   0.6066    0.0019  -0.0005  -0.00000  0.00000    -2.61 s      1.97
  p    1.7998   0.7175    0.0171  -0.0009  -0.00008 -0.00002    -0.02 ns    -0.01
  d   13.7551   3.5961   -0.0584  -0.0239   0.00962  0.00034     0.18 cor    1.96
  f    0.3463   0.0635    0.0074   0.0003  -0.00002  0.00001   -0.00
 sum  16.0030   4.9837   -0.0320  -0.0250   0.00952  0.00032    -2.45 v+c   -0.49
 E_band         2.88479142 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1012   0.6417    0.0019  -0.0005  -0.00000  0.00000    -2.64 s      2.05
  p    1.7448   0.7618    0.0189  -0.0009  -0.00004 -0.00002    -0.01 ns    -0.01
  d   11.5913   4.5952    0.1459  -0.0267   0.00256  0.00023     0.20 cor    2.04
  f    0.3351   0.0606    0.0072   0.0003  -0.00001  0.00001   -0.00
 sum  13.7723   6.0594    0.1739  -0.0277   0.00250  0.00022    -2.46 v+c   -0.42
 E_band         3.50620508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0061  -0.0001  -0.00000  0.00000    -0.47 s      0.13
  p    1.3922   0.7388    0.0187  -0.0007  -0.00048  0.00000     0.01 ns    -0.00
  d    9.9771   2.5880    0.2079  -0.0015  -0.01024 -0.00007    -0.01 cor    0.13
  f    0.2861   0.0697    0.0023  -0.0002  -0.00001 -0.00000    0.00
 sum  11.8409   3.9447    0.2350  -0.0025  -0.01074 -0.00007    -0.47 v+c   -0.34
 E_band         2.14742033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884    0.0063  -0.0001  -0.00000  0.00000    -0.37 s      0.11
  p    1.3451   0.7949    0.0198  -0.0007  -0.00048  0.00000     0.01 ns    -0.00
  d   15.7056   3.5845    0.3669   0.0017  -0.01286 -0.00028    -0.09 cor    0.11
  f    0.2744   0.0666    0.0021  -0.0002  -0.00001 -0.00000    0.00
 sum  17.5163   5.0344    0.3952   0.0007  -0.01335 -0.00028    -0.45 v+c   -0.34
 E_band         2.78721404 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   0.6162    0.0066   0.0011  -0.00000 -0.00000     6.53 s    -12.04
  p    1.3446   0.8247    0.0193   0.0011  -0.00046 -0.00001    -0.03 ns     0.05
  d   22.8471   4.6107    0.9213   0.1239   0.03913 -0.00227    -1.41 cor  -11.99
  f    0.2632   0.0637    0.0021  -0.0001  -0.00001 -0.00000   -0.00
 sum  24.6535   6.1153    0.9494   0.1261   0.03866 -0.00229     5.08 v+c   -6.90
 E_band         3.44127792 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4277   9.0200             0.0151           -0.00052
 E_band         4.88209855 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955812964765602     
 <SCF>:   QEL    21.893501666581791     
 <SCF>:   QEL    22.983671363897955     
 <SCF>:   QEL    24.059378018144034     
 <SCF>:   QEL    21.944713316600232     
 <SCF>:   QEL    23.034400763116327     
 <SCF>:   QEL    24.115338602994051     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95581  -0.04419   0.00000    1  -0.01086   0.00761
       2   721  22  21.89350  -0.10650  -0.00000    1  -0.01086   0.00761
       3   721  23  22.98367  -0.01633   0.00000    1  -0.01086   0.00761
       4   721  24  24.05938   0.05938  -0.00000    1  -0.01086   0.00761
       5   721  22  21.94471  -0.05529   0.00000    2   0.01086  -0.00761
       6   721  23  23.03440   0.03440  -0.00000    2   0.01086  -0.00761
       7   721  24  24.11534   0.11534  -0.00000    2   0.01086  -0.00761

     total energy       -3094.24295984

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751089
 *******************************************************************************

     rms-error for type  1:  V =  1.5592D-03     B =  1.1466D-04
     rms-error for type  2:  V =  4.6028D-03     B =  3.4989D-04
     rms-error for type  3:  V =  1.7365D-03     B =  7.2691D-04
     rms-error for type  4:  V =  1.7376D-03     B =  8.7154D-04
     rms-error for type  5:  V =  2.7681D-03     B =  1.7971D-04
     rms-error for type  6:  V =  1.9247D-03     B =  4.9536D-04
     rms-error for type  7:  V =  9.3922D-03     B =  5.3606D-04
     iter.  75     average:  V =  9.3922D-03     B =  8.7154D-04

     execution time for last iteration        13.973 sec


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


 *******************************************************************************
  75 ERR 0.939E-02 0.872E-03 EF  0.70184  0.00000 D  25.428 M   0.0151  -0.0005
     ETOT      -3094.24295984    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386519     2     2    core     -
          Al     1  13   2  s  1/2      -6.750963     2     4    core     -
          Al     1  13   2  p  1/2      -3.994010
          Al     1  13   2  p  3/2      -3.961692     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613135     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123258     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679164
          Ti     2  22   2  p  3/2     -31.256160     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361426     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677851
          Ti     2  22   3  p  3/2      -1.629782     6    18    core     -

          V      3  23   1  s  1/2    -392.025371     2     2    core     -
          V      3  23   2  s  1/2     -42.980597     2     4    core     -
          V      3  23   2  p  1/2     -36.104973
          V      3  23   2  p  3/2     -35.584680     6    10    core     -
          V      3  23   3  s  1/2      -3.927904     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202408     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047998     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736199
          Cr     4  24   2  p  3/2     -40.102608     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487708     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380808     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652240     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165307     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720886
          Ti     5  22   2  p  3/2     -31.297898     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395237     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709393
          Ti     5  22   3  p  3/2      -1.661099     6    18    core     -

          V      6  23   1  s  1/2    -392.059780     2     2    core     -
          V      6  23   2  s  1/2     -43.015759     2     4    core     -
          V      6  23   2  p  1/2     -36.140031
          V      6  23   2  p  3/2     -35.619742     6    10    core     -
          V      6  23   3  s  1/2      -3.957734     2    12    core     -
          V      6  23   3  p  1/2      -2.100245
          V      6  23   3  p  3/2      -2.038661     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222934     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067053     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755371
          Cr     7  24   2  p  3/2     -40.121770     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504929     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473931
          Cr     7  24   3  p  3/2      -2.397133     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38652798      -345271.072    -0.997
   1   1s1/2  1/2  -1   2    -109.38651008       345271.089     0.997
                                                      0.017    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097241       -23335.475    -1.000
   1   2s1/2  1/2  -1   3      -6.75095346        23335.462     1.000
                                                     -0.013     0.000

   1   2p3/2 -3/2  -2  18      -3.96170322        -3543.490    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169570        -1181.853    -0.333
   1   2p1/2 -1/2   1   5      -3.99400668        -6003.851     0.332
   1   2p3/2  1/2  -2   3      -3.96168819         1180.475     0.334
   1   2p1/2  1/2   1   3      -3.99401419         6005.229    -0.334
   1   2p3/2  3/2  -2   3      -3.96168068         3543.491     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    -355.61313948     -1761355.952    -0.992
   2   1s1/2  1/2  -1   2    -355.61313012      1761356.005     0.992
                                                      0.053    -0.000

   2   2s1/2 -1/2  -1   8     -38.12342937      -154129.537    -0.999
   2   2s1/2  1/2  -1   3     -38.12308625       154131.368     0.999
                                                      1.831    -0.000

   2   2p3/2 -3/2  -2  10     -31.25629743       -25846.465    -0.998
   2   2p3/2 -1/2  -2   3     -31.25620584        -8620.230    -0.332
   2   2p1/2 -1/2   1   5     -31.67911890       -45063.836     0.331
   2   2p3/2  1/2  -2   3     -31.25611429         8610.858     0.333
   2   2p1/2  1/2   1   3     -31.67920872        45072.894    -0.332
   2   2p3/2  3/2  -2   3     -31.25602278        25846.775     0.998
                                                     -0.003    -0.000

   2   3s1/2 -1/2  -1  11      -3.36193254       -21216.410    -1.000
   2   3s1/2  1/2  -1   3      -3.36092029        21216.197     1.000
                                                     -0.213     0.000

   2   3p3/2 -3/2  -2  14      -1.63028368        -2965.167    -1.000
   2   3p3/2 -1/2  -2   4      -1.62994457        -1006.283    -0.314
   2   3p1/2 -1/2   1   5      -1.67768876        -5167.111     0.314
   2   3p3/2  1/2  -2   3      -1.62961023          971.530     0.352
   2   3p1/2  1/2   1   3      -1.67802352         5201.912    -0.351
   2   3p3/2  3/2  -2   3      -1.62928044         2965.109     1.000
                                                     -0.010     0.000

  ---------------------------------------------------------
                                                      1.657
                                      (S)             1.670
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000845

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02537725     -2023733.251    -0.991
   3   1s1/2  1/2  -1   2    -392.02536466      2023733.395     0.991
                                                      0.144    -0.000

   3   2s1/2 -1/2  -1   7     -42.98105445      -180155.671    -0.998
   3   2s1/2  1/2  -1   3     -42.98013989       180160.657     0.998
                                                      4.986    -0.000

   3   2p3/2 -3/2  -2   9     -35.58504111       -30275.737    -0.998
   3   2p3/2 -1/2  -2   3     -35.58479990       -10103.829    -0.331
   3   2p1/2 -1/2   1   5     -36.10485522       -53002.236     0.331
   3   2p3/2  1/2  -2   3     -35.58455890        10080.325     0.334
   3   2p1/2  1/2   1   3     -36.10509129        53024.887    -0.333
   3   2p3/2  3/2  -2   3     -35.58431811        30276.581     0.998
                                                     -0.011    -0.000

   3   3s1/2 -1/2  -1  10      -3.92909574       -25385.048    -1.000
   3   3s1/2  1/2  -1   3      -3.92671311        25383.553     1.000
                                                     -1.495     0.000

   3   3p3/2 -3/2  -2  14      -2.01169017        -3598.463    -1.000
   3   3p3/2 -1/2  -2   4      -2.01089194        -1240.027    -0.299
   3   3p1/2 -1/2   1   5      -2.07156132        -6279.758     0.299
   3   3p3/2  1/2  -2   4      -2.01011423         1163.091     0.366
   3   3p1/2  1/2   1   4      -2.07234126         6357.035    -0.366
   3   3p3/2  3/2  -2   3      -2.00935553         3598.113     1.000
                                                     -0.009     0.000

  ---------------------------------------------------------
                                                      3.615
                                      (S)             3.635
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000745

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20241754     -2312158.795    -0.990
   4   1s1/2  1/2  -1   2    -430.20239886      2312159.032     0.990
                                                      0.237    -0.000

   4   2s1/2 -1/2  -1   7     -48.04864764      -209105.266    -0.998
   4   2s1/2  1/2  -1   3     -48.04734857       209112.421     0.998
                                                      7.156    -0.000

   4   2p3/2 -3/2  -2   9     -40.10311891       -35185.840    -0.998
   4   2p3/2 -1/2  -2   3     -40.10277783       -11744.717    -0.331
   4   2p1/2 -1/2   1   5     -40.73603237       -61867.650     0.330
   4   2p3/2  1/2  -2   3     -40.10243711        11712.987     0.334
   4   2p1/2  1/2   1   3     -40.73636568        61898.153    -0.333
   4   2p3/2  3/2  -2   3     -40.10209675        35187.048     0.998
                                                     -0.018    -0.000

   4   3s1/2 -1/2  -1  11      -4.48924086       -29939.690    -1.000
   4   3s1/2  1/2  -1   3      -4.48617492        29936.736     1.000
                                                     -2.954     0.000

   4   3p3/2 -3/2  -2  13      -2.38230112        -4284.293    -1.000
   4   3p3/2 -1/2  -2   4      -2.38127935        -1477.623    -0.298
   4   3p1/2 -1/2   1   5      -2.45703100        -7511.600     0.298
   4   3p3/2  1/2  -2   4      -2.38028453         1383.696     0.367
   4   3p1/2  1/2   1   4      -2.45803008         7606.189    -0.367
   4   3p3/2  3/2  -2   3      -2.37931463         4283.629     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      4.418
                                      (S)             4.439
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000387

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65224507     -1761353.492    -0.992
   5   1s1/2  1/2  -1   2    -355.65223532      1761353.531     0.992
                                                      0.038    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531468      -154128.586    -0.999
   5   2s1/2  1/2  -1   2     -38.16529961       154128.618     0.999
                                                      0.032    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790621       -25845.798    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790091        -8615.539    -0.333
   5   2p1/2 -1/2   1   5     -31.72088307       -45066.639     0.332
   5   2p3/2  1/2  -2   3     -31.29789561         8614.995     0.333
   5   2p1/2  1/2   1   3     -31.72088835        45067.179    -0.332
   5   2p3/2  3/2  -2   2     -31.29789031        25845.802     0.998
                                                      0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526124       -21263.438    -1.000
   5   3s1/2  1/2  -1   3      -3.39521225        21263.486     1.000
                                                      0.048    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112585        -2976.121    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110787         -992.977    -0.332
   5   3p1/2 -1/2   1   5      -1.70938428        -5202.843     0.332
   5   3p3/2  1/2  -2   3      -1.66108990          991.114     0.334
   5   3p1/2  1/2   1   3      -1.70940213         5204.682    -0.334
   5   3p3/2  3/2  -2   3      -1.66107194         2976.143     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.118
                                      (S)             0.119
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000126

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05978277     -2023733.803    -0.991
   6   1s1/2  1/2  -1   2    -392.05977754      2023733.818     0.991
                                                      0.015    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573443      -180158.382    -0.998
   6   2s1/2  1/2  -1   2     -43.01578405       180158.090     0.998
                                                     -0.292     0.000

   6   2p3/2 -3/2  -2   9     -35.61972343       -30276.008    -0.998
   6   2p3/2 -1/2  -2   4     -35.61973572       -10091.395    -0.333
   6   2p1/2 -1/2   1   5     -36.14003738       -53013.833     0.332
   6   2p3/2  1/2  -2   2     -35.61974801        10092.593     0.333
   6   2p1/2  1/2   1   2     -36.14002539        53012.686    -0.332
   6   2p3/2  3/2  -2   2     -35.61976031        30275.957     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95767320       -25419.058    -1.000
   6   3s1/2  1/2  -1   3      -3.95779445        25419.179     1.000
                                                      0.121    -0.000

   6   3p3/2 -3/2  -2  14      -2.03860330        -3606.805    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864148        -1200.391    -0.335
   6   3p1/2 -1/2   1   5      -2.10026473        -6336.936     0.335
   6   3p3/2  1/2  -2   3      -2.03867971         1204.168     0.332
   6   3p1/2  1/2   1   3      -2.10022627         6333.120    -0.331
   6   3p3/2  3/2  -2   3      -2.03871799         3606.843     1.000
                                                      0.000     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:  0.00000012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22291980     -2312163.505    -0.990
   7   1s1/2  1/2  -1   2    -430.22294894      2312162.548     0.990
                                                     -0.957     0.000

   7   2s1/2 -1/2  -1   7     -48.06414169      -209126.914    -0.998
   7   2s1/2  1/2  -1   3     -48.06996400       209094.513     0.998
                                                    -32.401     0.000

   7   2p3/2 -3/2  -2   9     -40.11948959       -35189.676    -0.998
   7   2p3/2 -1/2  -2   4     -40.12100291       -11658.938    -0.339
   7   2p1/2 -1/2   1   5     -40.75612203       -61951.081     0.338
   7   2p3/2  1/2  -2   3     -40.12252330        11800.521     0.326
   7   2p1/2  1/2   1   3     -40.75463526        61815.053    -0.325
   7   2p3/2  3/2  -2   3     -40.12405087        35184.204     0.998
                                                      0.083     0.000

   7   3s1/2 -1/2  -1  11      -4.49810757       -29947.820    -1.000
   7   3s1/2  1/2  -1   3      -4.51175009        29961.944     1.000
                                                     14.124    -0.000

   7   3p3/2 -3/2  -2  14      -2.39050473        -4286.896    -1.000
   7   3p3/2 -1/2  -2   4      -2.39444377        -1270.521    -0.473
   7   3p1/2 -1/2   1   5      -2.47663048        -7729.790     0.473
   7   3p3/2  1/2  -2   4      -2.39880483         1692.016     0.168
   7   3p1/2  1/2   1   4      -2.47224909         7305.100    -0.167
   7   3p3/2  3/2  -2   3      -2.40376169         4290.091     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                    -19.151
                                      (S)           -19.234
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00001227


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0361872666
                  INT       -0.0361872666     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000793171
                  INT       -0.0000793171     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000117026
                  INT        0.0000117026     RAT   1.0000000000
 IT   2  charge   DNS       -0.0038010048
                  INT       -0.0038010048     RAT   1.0000000000
 IT   2  spin     DNS       -0.0033925317
                  INT       -0.0033925317     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000079605
                  INT       -0.0000079605     RAT   1.0000000000
 IT   3  charge   DNS        0.0112509320
                  INT        0.0112509320     RAT   1.0000000000
 IT   3  spin     DNS       -0.0043139689
                  INT       -0.0043139689     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000731343
                  INT        0.0000731343     RAT   1.0000000000
 IT   4  charge   DNS        0.0116583975
                  INT        0.0116583975     RAT   1.0000000000
 IT   4  spin     DNS       -0.0033170509
                  INT       -0.0033170509     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000033087
                  INT        0.0000033087     RAT   1.0000000000
 IT   5  charge   DNS       -0.0636017530
                  INT       -0.0636017530     RAT   1.0000000000
 IT   5  spin     DNS       -0.0008388665
                  INT       -0.0008388665     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000346760
                  INT       -0.0000346760     RAT   1.0000000000
 IT   6  charge   DNS       -0.0683576896
                  INT       -0.0683576896     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000326974
                  INT       -0.0000326974     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0001697387
                  INT       -0.0001697387     RAT   1.0000000000
 IT   7  charge   DNS       -0.0610175982
                  INT       -0.0610175982     RAT   1.0000000000
 IT   7  spin     DNS        0.0060032880
                  INT        0.0060032880     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0008356528
                  INT       -0.0008356528     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0202686638
 <SCF>:     TOTDOSEF    25.4275385526  TOTDOSEFX   25.4275385526

 <CHRDNS>:  TOTNOS       9.0202686638  DQ           0.0002686638
 <CHRDNS>:  TOTDOS      25.4275385526  TOTDOSX     25.4275385526


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00026866 els.
 E_F CORRECTION     -0.00001057
 NEW FERMI ENERGY    0.70182946


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0826   1.0527    0.0031  -0.0005  -0.00000  0.00000    -1.37 s      0.00
  p    1.2480   1.5299    0.0441  -0.0009   0.00050 -0.00002    -0.00 ns     0.00
  d    1.3212   0.3134    0.0592   0.0010  -0.00095 -0.00000    -0.01 cor    0.00
  f    0.3649   0.0597    0.0131   0.0006  -0.00017  0.00002   -0.01
 sum   3.0168   2.9558    0.1195   0.0003  -0.00063 -0.00001    -1.39 v+c   -1.39
 E_band         1.28331621 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1055   0.5622    0.0032  -0.0006  -0.00000  0.00000    -3.05 s      1.67
  p    1.9500   0.6501    0.0252  -0.0011  -0.00025 -0.00004    -0.05 ns    -0.01
  d   16.2182   2.6142   -0.7169  -0.0186   0.05163 -0.00010     0.03 cor    1.66
  f    0.3562   0.0667    0.0122   0.0005  -0.00004  0.00002   -0.01
 sum  18.6299   3.8933   -0.6763  -0.0198   0.05134 -0.00012    -3.07 v+c   -1.41
 E_band         2.24057465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1020   0.6066    0.0032  -0.0008  -0.00000  0.00000    -4.37 s      3.63
  p    1.8020   0.7175    0.0322  -0.0015  -0.00014 -0.00004    -0.03 ns    -0.02
  d   13.7781   3.5959   -0.0723  -0.0413   0.01297  0.00060     0.31 cor    3.61
  f    0.3460   0.0635    0.0121   0.0005  -0.00004  0.00002   -0.01
 sum  16.0280   4.9835   -0.0249  -0.0431   0.01279  0.00058    -4.10 v+c   -0.48
 E_band         2.88470050 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1013   0.6417    0.0033  -0.0009  -0.00000  0.00000    -4.81 s      4.44
  p    1.7468   0.7618    0.0348  -0.0015  -0.00009 -0.00004    -0.02 ns    -0.02
  d   11.6067   4.5950    0.2751  -0.0511   0.00099  0.00045     0.39 cor    4.42
  f    0.3348   0.0606    0.0118   0.0005  -0.00003  0.00002   -0.01
 sum  13.7897   6.0592    0.3250  -0.0530   0.00087  0.00044    -4.45 v+c   -0.03
 E_band         3.50613219 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0100  -0.0002  -0.00000  0.00000    -0.56 s      0.12
  p    1.3937   0.7388    0.0337  -0.0011  -0.00079  0.00000     0.01 ns    -0.00
  d    9.9798   2.5880    0.3533  -0.0014  -0.01694 -0.00010    -0.01 cor    0.12
  f    0.2862   0.0697    0.0041  -0.0003   0.00003 -0.00000    0.00
 sum  11.8453   3.9447    0.4012  -0.0030  -0.01771 -0.00010    -0.56 v+c   -0.44
 E_band         2.14742372 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884    0.0104  -0.0001  -0.00000  0.00000    -0.23 s     -0.16
  p    1.3465   0.7949    0.0352  -0.0010  -0.00078  0.00000     0.01 ns     0.00
  d   15.7023   3.5844    0.6170   0.0062  -0.02094 -0.00049    -0.16 cor   -0.16
  f    0.2745   0.0666    0.0038  -0.0003   0.00003 -0.00000    0.00
 sum  17.5146   5.0343    0.6664   0.0048  -0.02170 -0.00050    -0.38 v+c   -0.54
 E_band         2.78721559 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   0.6162    0.0108   0.0018  -0.00000 -0.00000    10.62 s    -19.23
  p    1.3459   0.8247    0.0344   0.0018  -0.00076 -0.00002    -0.05 ns     0.08
  d   22.7930   4.6112    1.4696   0.1995   0.06444 -0.00360    -2.25 cor  -19.15
  f    0.2633   0.0637    0.0038  -0.0002   0.00003 -0.00000   -0.00
 sum  24.6008   6.1159    1.5187   0.2030   0.06371 -0.00363     8.32 v+c  -10.83
 E_band         3.44142357 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4275   9.0200             0.0230           -0.00080
 E_band         4.88210795 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955812869755968     
 <SCF>:   QEL    21.893289131159921     
 <SCF>:   QEL    22.983503461976387     
 <SCF>:   QEL    24.059232724464046     
 <SCF>:   QEL    21.944662253233414     
 <SCF>:   QEL    23.034318239933210     
 <SCF>:   QEL    24.115892157625819     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95581  -0.04419   0.00000    1  -0.01094   0.00767
       2   721  22  21.89329  -0.10671  -0.00000    1  -0.01094   0.00767
       3   721  23  22.98350  -0.01650   0.00000    1  -0.01094   0.00767
       4   721  24  24.05923   0.05923  -0.00000    1  -0.01094   0.00767
       5   721  22  21.94466  -0.05534  -0.00000    2   0.01094  -0.00767
       6   721  23  23.03432   0.03432  -0.00000    2   0.01094  -0.00767
       7   721  24  24.11589   0.11589  -0.00000    2   0.01094  -0.00767

     total energy       -3094.24296534

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751087
 *******************************************************************************

     rms-error for type  1:  V =  2.0805D-03     B =  1.2053D-04
     rms-error for type  2:  V =  5.6531D-03     B =  3.5507D-04
     rms-error for type  3:  V =  2.7139D-03     B =  7.9980D-04
     rms-error for type  4:  V =  2.5143D-03     B =  9.6251D-04
     rms-error for type  5:  V =  4.4620D-03     B =  2.5949D-04
     rms-error for type  6:  V =  4.0953D-03     B =  8.0764D-04
     rms-error for type  7:  V =  1.6485D-02     B =  1.0319D-03
     iter.  76     average:  V =  1.6485D-02     B =  1.0319D-03

     execution time for last iteration        13.987 sec


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


 *******************************************************************************
  76 ERR 0.165E-01 0.103E-02 EF  0.70183 -0.00001 D  25.428 M   0.0230  -0.0008
     ETOT      -3094.24296534    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386553     2     2    core     -
          Al     1  13   2  s  1/2      -6.750954     2     4    core     -
          Al     1  13   2  p  1/2      -3.994008
          Al     1  13   2  p  3/2      -3.961689     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612864     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123193     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679076
          Ti     2  22   2  p  3/2     -31.256074     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361427     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677849
          Ti     2  22   3  p  3/2      -1.629779     6    18    core     -

          V      3  23   1  s  1/2    -392.025071     2     2    core     -
          V      3  23   2  s  1/2     -42.980524     2     4    core     -
          V      3  23   2  p  1/2     -36.104873
          V      3  23   2  p  3/2     -35.584582     6    10    core     -
          V      3  23   3  s  1/2      -3.927926     2    12    core     -
          V      3  23   3  p  1/2      -2.071951
          V      3  23   3  p  3/2      -2.010542     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201991     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047924     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736084
          Cr     4  24   2  p  3/2     -40.102496     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487735     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457527
          Cr     4  24   3  p  3/2      -2.380830     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652214     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165351     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720923
          Ti     5  22   2  p  3/2     -31.297936     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395262     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709417
          Ti     5  22   3  p  3/2      -1.661122     6    18    core     -

          V      6  23   1  s  1/2    -392.059710     2     2    core     -
          V      6  23   2  s  1/2     -43.015785     2     4    core     -
          V      6  23   2  p  1/2     -36.140048
          V      6  23   2  p  3/2     -35.619759     6    10    core     -
          V      6  23   3  s  1/2      -3.957756     2    12    core     -
          V      6  23   3  p  1/2      -2.100266
          V      6  23   3  p  3/2      -2.038680     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222762     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067202     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755484
          Cr     7  24   2  p  3/2     -40.121885     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505061     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474049
          Cr     7  24   3  p  3/2      -2.397249     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38655743      -345271.047    -0.997
   1   1s1/2  1/2  -1   2    -109.38654773       345271.060     0.997
                                                      0.013    -0.000

   1   2s1/2 -1/2  -1  12      -6.75095925       -23335.502    -1.000
   1   2s1/2  1/2  -1   3      -6.75094828        23335.501     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96169568        -3543.498    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169124        -1181.574    -0.333
   1   2p1/2 -1/2   1   5      -3.99400537        -6004.148     0.333
   1   2p3/2  1/2  -2   3      -3.96168679         1180.759     0.334
   1   2p1/2  1/2   1   3      -3.99400981         6004.961    -0.333
   1   2p3/2  3/2  -2   3      -3.96168235         3543.500     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61286575     -1761355.667    -0.992
   2   1s1/2  1/2  -1   2    -355.61286150      1761355.681     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322834      -154129.919    -0.999
   2   2s1/2  1/2  -1   3     -38.12315739       154130.283     0.999
                                                      0.364    -0.000

   2   2p3/2 -3/2  -2  10     -31.25610248       -25846.505    -0.998
   2   2p3/2 -1/2  -2   3     -31.25608328        -8616.495    -0.333
   2   2p1/2 -1/2   1   5     -31.67906637       -45067.272     0.332
   2   2p3/2  1/2  -2   3     -31.25606408         8614.529     0.333
   2   2p1/2  1/2   1   3     -31.67908523        45069.175    -0.332
   2   2p3/2  3/2  -2   2     -31.25604488        25846.567     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36153035       -21216.394    -1.000
   2   3s1/2  1/2  -1   3      -3.36132391        21216.347     1.000
                                                     -0.048     0.000

   2   3p3/2 -3/2  -2  14      -1.62988139        -2965.158    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981300         -991.949    -0.329
   2   3p1/2 -1/2   1   5      -1.67781481        -5181.493     0.329
   2   3p3/2  1/2  -2   3      -1.62974481          984.863     0.337
   2   3p1/2  1/2   1   3      -1.67788309         5188.589    -0.337
   2   3p3/2  3/2  -2   3      -1.62967680         2965.146     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.328
                                      (S)             0.330
  *********************************************************


          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   8    -392.02507363     -2023732.963    -0.991
   3   1s1/2  1/2  -1   2    -392.02506820      2023732.991     0.991
                                                      0.028    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059133      -180157.382    -0.998
   3   2s1/2  1/2  -1   3     -42.98045614       180158.094     0.998
                                                      0.712    -0.000

   3   2p3/2 -3/2  -2   9     -35.58463567       -30276.000    -0.998
   3   2p3/2 -1/2  -2   3     -35.58459960       -10093.780    -0.333
   3   2p1/2 -1/2   1   5     -36.10485540       -53011.714     0.332
   3   2p3/2  1/2  -2   3     -35.58456353        10090.261     0.333
   3   2p1/2  1/2   1   3     -36.10489077        53015.111    -0.332
   3   2p3/2  3/2  -2   2     -35.58452747        30276.120     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92810288       -25384.425    -1.000
   3   3s1/2  1/2  -1   3      -3.92774987        25384.243     1.000
                                                     -0.182     0.000

   3   3p3/2 -3/2  -2  14      -2.01071547        -3598.317    -1.000
   3   3p3/2 -1/2  -2   4      -2.01059920        -1205.201    -0.328
   3   3p1/2 -1/2   1   5      -2.07189292        -6314.751     0.328
   3   3p3/2  1/2  -2   3      -2.01048338         1193.758     0.338
   3   3p1/2  1/2   1   3      -2.07200901         6326.234    -0.338
   3   3p3/2  3/2  -2   3      -2.01036799         3598.275     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.555
                                      (S)             0.558
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000120

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20199359     -2312158.379    -0.990
   4   1s1/2  1/2  -1   2    -430.20198839      2312158.388     0.990
                                                      0.009    -0.000

   4   2s1/2 -1/2  -1   7     -48.04792506      -209108.217    -0.998
   4   2s1/2  1/2  -1   2     -48.04792389       209108.183     0.998
                                                     -0.034     0.000

   4   2p3/2 -3/2  -2   9     -40.10249765       -35186.293    -0.998
   4   2p3/2 -1/2  -2   3     -40.10249670       -11728.809    -0.333
   4   2p1/2 -1/2   1   5     -40.73608343       -61882.623     0.332
   4   2p3/2  1/2  -2   6     -40.10249574        11728.718     0.333
   4   2p1/2  1/2   1   2     -40.73608443        61882.719    -0.332
   4   2p3/2  3/2  -2   2     -40.10249478        35186.288     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48774169       -29938.280    -1.000
   4   3s1/2  1/2  -1   3      -4.48772843        29938.412     1.000
                                                      0.132    -0.000

   4   3p3/2 -3/2  -2  13      -2.38083871        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38083287        -1428.269    -0.333
   4   3p1/2 -1/2   1   5      -2.45752431        -7561.353     0.333
   4   3p3/2  1/2  -2   3      -2.38082704         1427.723     0.333
   4   3p1/2  1/2   1   3      -2.45752996         7561.868    -0.333
   4   3p3/2  3/2  -2   3      -2.38082120         4284.002     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.106
                                      (S)             0.107
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000016

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65221536     -1761353.368    -0.992
   5   1s1/2  1/2  -1   2    -355.65221189      1761353.381     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16536641      -154128.439    -0.999
   5   2s1/2  1/2  -1   2     -38.16533584       154128.588     0.999
                                                      0.149    -0.000

   5   2p3/2 -3/2  -2  10     -31.29794901       -25845.764    -0.998
   5   2p3/2 -1/2  -2   4     -31.29794050        -8615.694    -0.333
   5   2p1/2 -1/2   1   5     -31.72091908       -45066.446     0.332
   5   2p3/2  1/2  -2   3     -31.29793200         8614.824     0.333
   5   2p1/2  1/2   1   3     -31.72092745        45067.291    -0.332
   5   2p3/2  3/2  -2   2     -31.29792350        25845.789     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39530685       -21263.556    -1.000
   5   3s1/2  1/2  -1   3      -3.39521684        21263.548     1.000
                                                     -0.008     0.000

   5   3p3/2 -3/2  -2  15      -1.66116743        -2976.148    -1.000
   5   3p3/2 -1/2  -2   4      -1.66113726         -993.617    -0.332
   5   3p1/2 -1/2   1   5      -1.70940176        -5202.224     0.331
   5   3p3/2  1/2  -2   3      -1.66110713          990.490     0.335
   5   3p1/2  1/2   1   3      -1.70943189         5205.350    -0.335
   5   3p3/2  3/2  -2   3      -1.66107704         2976.148     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000081

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971166     -2023733.627    -0.991
   6   1s1/2  1/2  -1   2    -392.05970860      2023733.636     0.991
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   7     -43.01578681      -180158.090    -0.998
   6   2s1/2  1/2  -1   2     -43.01578345       180158.091     0.998
                                                      0.001    -0.000

   6   2p3/2 -3/2  -2   9     -35.61976061       -30275.947    -0.998
   6   2p3/2 -1/2  -2   3     -35.61975934       -10092.044    -0.333
   6   2p1/2 -1/2   1   5     -36.14004688       -53013.134     0.332
   6   2p3/2  1/2  -2   6     -35.61975808        10091.920     0.333
   6   2p1/2  1/2   1   2     -36.14004815        53013.258    -0.332
   6   2p3/2  3/2  -2   2     -35.61975681        30275.947     0.998
                                                      0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95776106       -25419.206    -1.000
   6   3s1/2  1/2  -1   3      -3.95775011        25419.230     1.000
                                                      0.023    -0.000

   6   3p3/2 -3/2  -2  14      -2.03868664        -3606.837    -1.000
   6   3p3/2 -1/2  -2   3      -2.03868249        -1202.485    -0.333
   6   3p1/2 -1/2   1   5      -2.10026346        -6334.863     0.333
   6   3p3/2  1/2  -2   3      -2.03867833         1202.076     0.333
   6   3p1/2  1/2   1   3      -2.10026757         6335.264    -0.333
   6   3p3/2  3/2  -2   3      -2.03867418         3606.845     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:  0.00000016

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22275797     -2312162.656    -0.990
   7   1s1/2  1/2  -1   2    -430.22276576      2312162.370     0.990
                                                     -0.286     0.000

   7   2s1/2 -1/2  -1   7     -48.06633724      -209114.973    -0.998
   7   2s1/2  1/2  -1   3     -48.06806753       209105.338     0.998
                                                     -9.634     0.000

   7   2p3/2 -3/2  -2   9     -40.12120761       -35187.617    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165875       -11707.967    -0.335
   7   2p1/2 -1/2   1   5     -40.75570525       -61903.717     0.333
   7   2p3/2  1/2  -2   3     -40.12211051        11750.034     0.331
   7   2p1/2  1/2   1   3     -40.75526349        61863.302    -0.330
   7   2p3/2  3/2  -2   3     -40.12256290        35185.989     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50303735       -29953.353    -1.000
   7   3s1/2  1/2  -1   3      -4.50708456        29957.604     1.000
                                                      4.252    -0.000

   7   3p3/2 -3/2  -2  14      -2.39528403        -4288.136    -1.000
   7   3p3/2 -1/2  -2   4      -2.39655022        -1372.328    -0.378
   7   3p1/2 -1/2   1   5      -2.47475169        -7627.116     0.377
   7   3p3/2  1/2  -2   4      -2.39785900         1495.988     0.286
   7   3p1/2  1/2   1   4      -2.47343680         7502.495    -0.286
   7   3p3/2  3/2  -2   3      -2.39921495         4289.098     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.645
                                      (S)            -5.669
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000366


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362382870
                  INT       -0.0362382870     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000507057
                  INT       -0.0000507057     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036104
                  INT        0.0000036104     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037623310
                  INT       -0.0037623310     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008953642
                  INT       -0.0008953642     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000138806
                  INT       -0.0000138806     RAT   1.0000000000
 IT   3  charge   DNS        0.0111806019
                  INT        0.0111806019     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012160779
                  INT       -0.0012160779     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000178456
                  INT        0.0000178456     RAT   1.0000000000
 IT   4  charge   DNS        0.0115947907
                  INT        0.0115947907     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010588076
                  INT       -0.0010588076     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000073431
                  INT        0.0000073431     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637272922
                  INT       -0.0637272922     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003494873
                  INT       -0.0003494873     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000117989
                  INT       -0.0000117989     RAT   1.0000000000
 IT   6  charge   DNS       -0.0685711604
                  INT       -0.0685711604     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002224687
                  INT       -0.0002224687     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000481803
                  INT       -0.0000481803     RAT   1.0000000000
 IT   7  charge   DNS       -0.0618784951
                  INT       -0.0618784951     RAT   1.0000000000
 IT   7  spin     DNS        0.0014312840
                  INT        0.0014312840     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002509169
                  INT       -0.0002509169     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0196176559
 <SCF>:     TOTDOSEF    25.4272100455  TOTDOSEFX   25.4272100455

 <CHRDNS>:  TOTNOS       9.0196176559  DQ          -0.0003823441
 <CHRDNS>:  TOTDOS      25.4272100455  TOTDOSX     25.4272100455


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00038234 els.
 E_F CORRECTION      0.00001504
 NEW FERMI ENERGY    0.70184450


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0002  -0.00000  0.00000    -0.47 s      0.01
  p    1.2475   1.5300    0.0109  -0.0005   0.00014 -0.00000     0.00 ns     0.00
  d    1.3222   0.3134    0.0166   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3655   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0177   2.9558    0.0319  -0.0002  -0.00019 -0.00000    -0.47 v+c   -0.46
 E_band         1.28327272 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1053   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.33
  p    1.9465   0.6501    0.0014  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1587   2.6147   -0.2154  -0.0047   0.01582 -0.00007     0.00 cor    0.33
  f    0.3566   0.0667    0.0033   0.0001   0.00000  0.00001   -0.00
 sum  18.5670   3.8938   -0.2100  -0.0051   0.01576 -0.00008    -0.95 v+c   -0.62
 E_band         2.24090882 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.10 s      0.56
  p    1.7991   0.7175    0.0040  -0.0004  -0.00002 -0.00001    -0.01 ns    -0.00
  d   13.7469   3.5962   -0.0503  -0.0090   0.00646  0.00011     0.06 cor    0.55
  f    0.3464   0.0635    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  15.9941   4.9838   -0.0422  -0.0095   0.00644  0.00010    -1.05 v+c   -0.49
 E_band         2.88485496 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1011   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.86 s      0.11
  p    1.7442   0.7618    0.0049  -0.0003  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5851   4.5953    0.0352  -0.0065   0.00343  0.00005     0.05 cor    0.11
  f    0.3352   0.0606    0.0032   0.0001   0.00000  0.00001   -0.00
 sum  13.7656   6.0595    0.0442  -0.0069   0.00343  0.00005    -0.82 v+c   -0.72
 E_band         3.50624609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.40 s      0.15
  p    1.3917   0.7388    0.0057  -0.0003  -0.00021 -0.00000     0.00 ns    -0.00
  d    9.9753   2.5881    0.0826  -0.0016  -0.00444 -0.00004    -0.00 cor    0.15
  f    0.2860   0.0697    0.0007  -0.0001  -0.00004 -0.00000    0.00
 sum  11.8385   3.9448    0.0916  -0.0020  -0.00469 -0.00004    -0.40 v+c   -0.25
 E_band         2.14743753 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0028  -0.0001  -0.00000  0.00000    -0.30 s      0.03
  p    1.3447   0.7949    0.0064  -0.0003  -0.00021 -0.00000     0.00 ns    -0.00
  d   15.7054   3.5845    0.1601  -0.0001  -0.00604 -0.00014    -0.04 cor    0.03
  f    0.2744   0.0666    0.0006  -0.0001  -0.00004 -0.00000    0.00
 sum  17.5156   5.0344    0.1699  -0.0005  -0.00629 -0.00014    -0.34 v+c   -0.30
 E_band         2.78717765 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0029   0.0005  -0.00000 -0.00000     2.91 s     -5.67
  p    1.3442   0.8247    0.0063   0.0005  -0.00020 -0.00001    -0.01 ns     0.02
  d   22.8683   4.6104    0.4363   0.0571   0.01683 -0.00108    -0.67 cor   -5.64
  f    0.2632   0.0637    0.0006  -0.0000  -0.00003 -0.00000   -0.00
 sum  24.6741   6.1150    0.4462   0.0580   0.01659 -0.00109     2.22 v+c   -3.42
 E_band         3.44114226 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4272   9.0200             0.0082           -0.00028
 E_band         4.88208609 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955837691074001     
 <SCF>:   QEL    21.893761425506145     
 <SCF>:   QEL    22.983783746874352     
 <SCF>:   QEL    24.059457087814629     
 <SCF>:   QEL    21.944782661575701     
 <SCF>:   QEL    23.034378767986048     
 <SCF>:   QEL    24.114955263710929     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95584  -0.04416   0.00000    1  -0.01080   0.00757
       2   721  22  21.89376  -0.10624   0.00000    1  -0.01080   0.00757
       3   721  23  22.98378  -0.01622  -0.00000    1  -0.01080   0.00757
       4   721  24  24.05946   0.05946  -0.00000    1  -0.01080   0.00757
       5   721  22  21.94478  -0.05522   0.00000    2   0.01080  -0.00757
       6   721  23  23.03438   0.03438  -0.00000    2   0.01080  -0.00757
       7   721  24  24.11496   0.11496   0.00000    2   0.01080  -0.00757

     total energy       -3094.24295708

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751089
 *******************************************************************************

     rms-error for type  1:  V =  1.4367D-03     B =  1.2064D-04
     rms-error for type  2:  V =  2.2771D-03     B =  3.9172D-04
     rms-error for type  3:  V =  1.1996D-03     B =  6.5962D-04
     rms-error for type  4:  V =  1.6405D-03     B =  7.5153D-04
     rms-error for type  5:  V =  1.0661D-03     B =  8.6689D-05
     rms-error for type  6:  V =  1.4360D-03     B =  4.5125D-05
     rms-error for type  7:  V =  4.7434D-03     B =  1.2377D-04
     iter.  77     average:  V =  4.7434D-03     B =  7.5153D-04

     execution time for last iteration        13.242 sec


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


 *******************************************************************************
  77 ERR 0.474E-02 0.752E-03 EF  0.70184  0.00002 D  25.427 M   0.0082  -0.0003
     ETOT      -3094.24295708    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386568     2     2    core     -
          Al     1  13   2  s  1/2      -6.750957     2     4    core     -
          Al     1  13   2  p  1/2      -3.994012
          Al     1  13   2  p  3/2      -3.961694     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612855     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123205     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679086
          Ti     2  22   2  p  3/2     -31.256084     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361421     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677841
          Ti     2  22   3  p  3/2      -1.629771     6    18    core     -

          V      3  23   1  s  1/2    -392.024993     2     2    core     -
          V      3  23   2  s  1/2     -42.980496     2     4    core     -
          V      3  23   2  p  1/2     -36.104839
          V      3  23   2  p  3/2     -35.584548     6    10    core     -
          V      3  23   3  s  1/2      -3.927926     2    12    core     -
          V      3  23   3  p  1/2      -2.071949
          V      3  23   3  p  3/2      -2.010541     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201861     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047874     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736024
          Cr     4  24   2  p  3/2     -40.102437     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487732     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457525
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652198     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165346     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720917
          Ti     5  22   2  p  3/2     -31.297930     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395258     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709413
          Ti     5  22   3  p  3/2      -1.661119     6    18    core     -

          V      6  23   1  s  1/2    -392.059668     2     2    core     -
          V      6  23   2  s  1/2     -43.015767     2     4    core     -
          V      6  23   2  p  1/2     -36.140026
          V      6  23   2  p  3/2     -35.619738     6    10    core     -
          V      6  23   3  s  1/2      -3.957755     2    12    core     -
          V      6  23   3  p  1/2      -2.100265
          V      6  23   3  p  3/2      -2.038681     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222761     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067274     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755547
          Cr     7  24   2  p  3/2     -40.121949     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505115     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474098
          Cr     7  24   3  p  3/2      -2.397297     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38657064      -345271.046    -0.997
   1   1s1/2  1/2  -1   2    -109.38656492       345271.058     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75096078       -23335.511    -1.000
   1   2s1/2  1/2  -1   2      -6.75095377        23335.514     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96169821        -3543.501    -1.000
   1   2p3/2 -1/2  -2   3      -3.96169530        -1181.435    -0.333
   1   2p1/2 -1/2   1   5      -3.99401099        -6004.293     0.333
   1   2p3/2  1/2  -2   3      -3.96169238         1180.900     0.333
   1   2p1/2  1/2   1   3      -3.99401390         6004.826    -0.333
   1   2p3/2  3/2  -2   2      -3.96168947         3543.503     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61285583     -1761355.638    -0.992
   2   1s1/2  1/2  -1   2    -355.61285384      1761355.636     0.992
                                                     -0.002     0.000

   2   2s1/2 -1/2  -1   8     -38.12318557      -154130.194    -0.999
   2   2s1/2  1/2  -1   2     -38.12322446       154129.967     0.999
                                                     -0.226     0.000

   2   2p3/2 -3/2  -2  10     -31.25606900       -25846.549    -0.998
   2   2p3/2 -1/2  -2   4     -31.25607902        -8614.997    -0.333
   2   2p1/2 -1/2   1   5     -31.67909093       -45068.706     0.332
   2   2p3/2  1/2  -2   3     -31.25608904         8616.023     0.333
   2   2p1/2  1/2   1   3     -31.67908113        45067.719    -0.332
   2   2p3/2  3/2  -2   2     -31.25609907        25846.511     0.998
                                                      0.000     0.000

   2   3s1/2 -1/2  -1  11      -3.36136231       -21216.439    -1.000
   2   3s1/2  1/2  -1   3      -3.36148025        21216.461     1.000
                                                      0.023    -0.000

   2   3p3/2 -3/2  -2  14      -1.62971230        -2965.165    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975114         -986.376    -0.335
   2   3p1/2 -1/2   1   5      -1.67786013        -5187.109     0.335
   2   3p3/2  1/2  -2   3      -1.62979005          990.418     0.331
   2   3p1/2  1/2   1   3      -1.67782117         5183.060    -0.331
   2   3p3/2  3/2  -2   3      -1.62982901         2965.172     1.000
                                                      0.001    -0.000

  ---------------------------------------------------------
                                                     -0.204
                                      (S)            -0.205
  *********************************************************


          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   8    -392.02499372     -2023732.914    -0.991
   3   1s1/2  1/2  -1   2    -392.02499140      2023732.892     0.991
                                                     -0.021     0.000

   3   2s1/2 -1/2  -1   7     -42.98039731      -180158.194    -0.998
   3   2s1/2  1/2  -1   3     -42.98059439       180157.085     0.998
                                                     -1.110     0.000

   3   2p3/2 -3/2  -2   9     -35.58447111       -30276.131    -0.998
   3   2p3/2 -1/2  -2   3     -35.58452241       -10089.512    -0.333
   3   2p1/2 -1/2   1   5     -36.10486426       -53015.779     0.332
   3   2p3/2  1/2  -2   3     -35.58457372        10094.515     0.332
   3   2p1/2  1/2   1   3     -36.10481406        53010.966    -0.332
   3   2p3/2  3/2  -2   2     -35.58462504        30275.943     0.998
                                                      0.002     0.000

   3   3s1/2 -1/2  -1  10      -3.92766959       -25384.136    -1.000
   3   3s1/2  1/2  -1   3      -3.92818175        25384.513     1.000
                                                      0.378    -0.000

   3   3p3/2 -3/2  -2  14      -2.01029093        -3598.250    -1.000
   3   3p3/2 -1/2  -2   4      -2.01045656        -1191.301    -0.340
   3   3p1/2 -1/2   1   5      -2.07203395        -6328.711     0.340
   3   3p3/2  1/2  -2   3      -2.01062309         1207.757     0.326
   3   3p1/2  1/2   1   3      -2.07186686         6312.168    -0.326
   3   3p3/2  3/2  -2   3      -2.01079053         3598.340     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.749
                                      (S)            -0.754
  *********************************************************


          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    -430.20186110     -2312158.312    -0.990
   4   1s1/2  1/2  -1   1    -430.20186161      2312158.222     0.990
                                                     -0.091     0.000

   4   2s1/2 -1/2  -1   7     -48.04758744      -209109.644    -0.998
   4   2s1/2  1/2  -1   3     -48.04816146       209106.422     0.998
                                                     -3.222     0.000

   4   2p3/2 -3/2  -2   9     -40.10221263       -35186.525    -0.998
   4   2p3/2 -1/2  -2   3     -40.10236213       -11721.794    -0.333
   4   2p1/2 -1/2   1   5     -40.73609713       -61889.286     0.332
   4   2p3/2  1/2  -2   3     -40.10251171        11735.722     0.332
   4   2p1/2  1/2   1   3     -40.73595090        61875.910    -0.331
   4   2p3/2  3/2  -2   3     -40.10266135        35185.981     0.998
                                                      0.008     0.000

   4   3s1/2 -1/2  -1  11      -4.48706262       -29937.554    -1.000
   4   3s1/2  1/2  -1   3      -4.48840234        29939.053     1.000
                                                      1.500    -0.000

   4   3p3/2 -3/2  -2  13      -2.38017858        -4283.809    -1.000
   4   3p3/2 -1/2  -2   4      -2.38060649        -1408.089    -0.348
   4   3p1/2 -1/2   1   5      -2.45774712        -7581.669     0.348
   4   3p3/2  1/2  -2   3      -2.38103922         1448.907     0.318
   4   3p1/2  1/2   1   3      -2.45731223         7540.511    -0.318
   4   3p3/2  3/2  -2   3      -2.38147694         4284.148     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.805
                                      (S)            -1.813
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000149

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219832     -1761353.353    -0.992
   5   1s1/2  1/2  -1   1    -355.65219758      1761353.355     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16536293      -154128.409    -0.999
   5   2s1/2  1/2  -1   2     -38.16532921       154128.588     0.999
                                                      0.179    -0.000

   5   2p3/2 -3/2  -2  10     -31.29794371       -25845.758    -0.998
   5   2p3/2 -1/2  -2   4     -31.29793476        -8615.716    -0.333
   5   2p1/2 -1/2   1   5     -31.72091284       -45066.419     0.332
   5   2p3/2  1/2  -2   3     -31.29792581         8614.800     0.333
   5   2p1/2  1/2   1   3     -31.72092162        45067.304    -0.332
   5   2p3/2  3/2  -2   2     -31.29791686        25845.788     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39530640       -21263.563    -1.000
   5   3s1/2  1/2  -1   3      -3.39520931        21263.533     1.000
                                                     -0.030     0.000

   5   3p3/2 -3/2  -2  15      -1.66116649        -2976.150    -1.000
   5   3p3/2 -1/2  -2   4      -1.66113460         -993.706    -0.331
   5   3p1/2 -1/2   1   5      -1.70939733        -5202.126     0.331
   5   3p3/2  1/2  -2   3      -1.66110275          990.400     0.335
   5   3p1/2  1/2   1   3      -1.70942923         5205.441    -0.335
   5   3p3/2  3/2  -2   3      -1.66107094         2976.141     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.149
                                      (S)             0.150
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000053

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05966917     -2023733.587    -0.991
   6   1s1/2  1/2  -1   2    -392.05966742      2023733.601     0.991
                                                      0.015    -0.000

   6   2s1/2 -1/2  -1   7     -43.01581946      -180157.757    -0.998
   6   2s1/2  1/2  -1   3     -43.01571376       180158.329     0.998
                                                      0.571    -0.000

   6   2p3/2 -3/2  -2   9     -35.61977948       -30275.888    -0.998
   6   2p3/2 -1/2  -2   3     -35.61975160       -10093.338    -0.333
   6   2p1/2 -1/2   1   5     -36.14001262       -53011.867     0.332
   6   2p3/2  1/2  -2   3     -35.61972373        10090.620     0.333
   6   2p1/2  1/2   1   3     -36.14003993        53014.488    -0.332
   6   2p3/2  3/2  -2   2     -35.61969586        30275.984     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95789136       -25419.268    -1.000
   6   3s1/2  1/2  -1   3      -3.95761790        25419.098     1.000
                                                     -0.170     0.000

   6   3p3/2 -3/2  -2  14      -2.03881449        -3606.853    -1.000
   6   3p3/2 -1/2  -2   4      -2.03872493        -1206.715    -0.329
   6   3p1/2 -1/2   1   5      -2.10022098        -6330.593     0.329
   6   3p3/2  1/2  -2   3      -2.03863563         1197.897     0.337
   6   3p1/2  1/2   1   3      -2.10031054         6339.451    -0.337
   6   3p3/2  3/2  -2   3      -2.03854659         3606.813     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.414
                                      (S)             0.416
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000065

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22276139     -2312162.401    -0.990
   7   1s1/2  1/2  -1   1    -430.22276020      2312162.396     0.990
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -48.06726537      -209110.082    -0.998
   7   2s1/2  1/2  -1   2     -48.06728203       209109.980     0.998
                                                     -0.101     0.000

   7   2p3/2 -3/2  -2   9     -40.12194247       -35186.781    -0.998
   7   2p3/2 -1/2  -2   3     -40.12194670       -11728.728    -0.333
   7   2p1/2 -1/2   1   5     -40.75554872       -61883.710     0.332
   7   2p3/2  1/2  -2   2     -40.12195092        11729.121     0.333
   7   2p1/2  1/2   1   2     -40.75554460        61883.334    -0.332
   7   2p3/2  3/2  -2   2     -40.12195514        35186.764     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50510013       -29955.637    -1.000
   7   3s1/2  1/2  -1   3      -4.50512925        29955.754     1.000
                                                      0.117    -0.000

   7   3p3/2 -3/2  -2  14      -2.39728455        -4288.650    -1.000
   7   3p3/2 -1/2  -2   3      -2.39729309        -1429.151    -0.334
   7   3p1/2 -1/2   1   5      -2.47410242        -7569.920     0.333
   7   3p3/2  1/2  -2   3      -2.39730164         1429.958     0.333
   7   3p1/2  1/2   1   3      -2.47409371         7569.086    -0.333
   7   3p3/2  3/2  -2   3      -2.39731018         4288.676     1.000
                                                     -0.000     0.000

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


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7:  0.00000003


 *******************************************************************************
                                <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       -0.0362519235
                  INT       -0.0362519235     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000360577
                  INT       -0.0000360577     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000000496
                  INT       -0.0000000496     RAT   0.9999999997
 IT   2  charge   DNS       -0.0037651597
                  INT       -0.0037651597     RAT   1.0000000000
 IT   2  spin     DNS        0.0001749222
                  INT        0.0001749222     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000150740
                  INT       -0.0000150740     RAT   1.0000000000
 IT   3  charge   DNS        0.0111328003
                  INT        0.0111328003     RAT   1.0000000000
 IT   3  spin     DNS        0.0001278810
                  INT        0.0001278810     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000053912
                  INT       -0.0000053912     RAT   1.0000000000
 IT   4  charge   DNS        0.0115314080
                  INT        0.0115314080     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000741280
                  INT       -0.0000741280     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000100083
                  INT        0.0000100083     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637699472
                  INT       -0.0637699472     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001304548
                  INT       -0.0001304548     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000021818
                  INT       -0.0000021818     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686261213
                  INT       -0.0686261213     RAT   1.0000000000
 IT   6  spin     DNS       -0.0003139814
                  INT       -0.0003139814     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000085108
                  INT        0.0000085108     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619701311
                  INT       -0.0619701311     RAT   1.0000000000
 IT   7  spin     DNS       -0.0005004249
                  INT       -0.0005004249     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000063264
                  INT        0.0000063264     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200499007
 <SCF>:     TOTDOSEF    25.4282752067  TOTDOSEFX   25.4282752067

 <CHRDNS>:  TOTNOS       9.0200499007  DQ           0.0000499007
 <CHRDNS>:  TOTDOS      25.4282752067  TOTDOSX     25.4282752067


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00004990 els.
 E_F CORRECTION     -0.00000196
 NEW FERMI ENERGY    0.70184254


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527   -0.0001  -0.0000   0.00000  0.00000    -0.06 s      0.01
  p    1.2474   1.5300   -0.0035  -0.0003  -0.00001  0.00000     0.00 ns     0.00
  d    1.3229   0.3134   -0.0021  -0.0001  -0.00002 -0.00000     0.00 cor    0.01
  f    0.3657   0.0598   -0.0007  -0.0000   0.00000 -0.00000    0.00
 sum   3.0184   2.9558   -0.0063  -0.0004  -0.00003 -0.00000    -0.06 v+c   -0.04
 E_band         1.28325718 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622   -0.0003  -0.0000   0.00000  0.00000    -0.04 s     -0.21
  p    1.9450   0.6501   -0.0087   0.0000   0.00005  0.00000     0.00 ns     0.00
  d   16.1418   2.6145    0.0056   0.0010   0.00027 -0.00005    -0.01 cor   -0.20
  f    0.3567   0.0667   -0.0006  -0.0000   0.00000 -0.00000    0.00
 sum  18.5488   3.8934   -0.0040   0.0010   0.00032 -0.00005    -0.05 v+c   -0.26
 E_band         2.24070972 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066   -0.0002   0.0000   0.00000 -0.00000     0.31 s     -0.75
  p    1.7979   0.7175   -0.0081   0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d   13.7341   3.5961   -0.0365   0.0049   0.00359 -0.00010    -0.04 cor   -0.75
  f    0.3465   0.0635   -0.0006  -0.0000   0.00000 -0.00000    0.00
 sum  15.9802   4.9836   -0.0454   0.0050   0.00364 -0.00010     0.27 v+c   -0.48
 E_band         2.88473580 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417   -0.0003   0.0001   0.00000 -0.00000     0.89 s     -1.81
  p    1.7431   0.7618   -0.0078   0.0002   0.00005 -0.00000    -0.00 ns     0.01
  d   11.5781   4.5952   -0.0669   0.0132   0.00459 -0.00012    -0.10 cor   -1.81
  f    0.3353   0.0606   -0.0006  -0.0000   0.00000 -0.00000    0.00
 sum  13.7575   6.0593   -0.0755   0.0135   0.00464 -0.00012     0.78 v+c   -1.02
 E_band         3.50612053 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482   -0.0005  -0.0001   0.00000  0.00000    -0.30 s      0.15
  p    1.3909   0.7388   -0.0063  -0.0000   0.00005 -0.00000    -0.00 ns    -0.00
  d    9.9762   2.5880   -0.0347  -0.0015   0.00119 -0.00002     0.00 cor    0.15
  f    0.2859   0.0697   -0.0008   0.0001  -0.00007  0.00000   -0.00
 sum  11.8387   3.9447   -0.0424  -0.0015   0.00116 -0.00002    -0.31 v+c   -0.16
 E_band         2.14736025 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884   -0.0005  -0.0001   0.00000  0.00000    -0.51 s      0.42
  p    1.3440   0.7949   -0.0059  -0.0001   0.00005 -0.00000     0.00 ns    -0.00
  d   15.7112   3.5845   -0.0470  -0.0048   0.00089  0.00007     0.03 cor    0.41
  f    0.2743   0.0666   -0.0008   0.0001  -0.00007  0.00000   -0.00
 sum  17.5207   5.0344   -0.0541  -0.0050   0.00087  0.00007    -0.47 v+c   -0.06
 E_band         2.78716509 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   0.6161   -0.0005  -0.0001   0.00000  0.00000    -0.32 s      0.01
  p    1.3436   0.8246   -0.0058  -0.0000   0.00005 -0.00000    -0.00 ns    -0.00
  d   22.8885   4.6110   -0.0139  -0.0029  -0.00237  0.00000     0.01 cor    0.01
  f    0.2631   0.0637   -0.0007   0.0001  -0.00006  0.00000   -0.00
 sum  24.6938   6.1155   -0.0209  -0.0029  -0.00238  0.00000    -0.31 v+c   -0.29
 E_band         3.44150135 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4283   9.0200             0.0017           -0.00004
 E_band         4.88205785 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955833553411194     
 <SCF>:   QEL    21.893424375387113     
 <SCF>:   QEL    22.983610836887397     
 <SCF>:   QEL    24.059299707979257     
 <SCF>:   QEL    21.944679015282052     
 <SCF>:   QEL    23.034403478116872     
 <SCF>:   QEL    24.115515085032001     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95583  -0.04417   0.00000    1  -0.01089   0.00763
       2   721  22  21.89342  -0.10658  -0.00000    1  -0.01089   0.00763
       3   721  23  22.98361  -0.01639  -0.00000    1  -0.01089   0.00763
       4   721  24  24.05930   0.05930  -0.00000    1  -0.01089   0.00763
       5   721  22  21.94468  -0.05532  -0.00000    2   0.01089  -0.00763
       6   721  23  23.03440   0.03440  -0.00000    2   0.01089  -0.00763
       7   721  24  24.11552   0.11552  -0.00000    2   0.01089  -0.00763

     total energy       -3094.24295690

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751088
 *******************************************************************************

     rms-error for type  1:  V =  2.3314D-03     B =  1.1580D-04
     rms-error for type  2:  V =  5.6280D-03     B =  3.3737D-04
     rms-error for type  3:  V =  2.4020D-03     B =  5.7324D-04
     rms-error for type  4:  V =  2.5721D-03     B =  6.6867D-04
     rms-error for type  5:  V =  3.1766D-03     B =  4.9222D-05
     rms-error for type  6:  V =  1.8572D-03     B =  1.1125D-04
     rms-error for type  7:  V =  1.0370D-02     B =  3.2664D-04
     iter.  78     average:  V =  1.0370D-02     B =  6.6867D-04

     execution time for last iteration        13.228 sec


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


 *******************************************************************************
  78 ERR 0.104E-01 0.669E-03 EF  0.70184 -0.00000 D  25.428 M   0.0017  -0.0000
     ETOT      -3094.24295690    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386575     2     2    core     -
          Al     1  13   2  s  1/2      -6.750971     2     4    core     -
          Al     1  13   2  p  1/2      -3.994024
          Al     1  13   2  p  3/2      -3.961705     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612951     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123238     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679126
          Ti     2  22   2  p  3/2     -31.256124     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361415     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677834
          Ti     2  22   3  p  3/2      -1.629764     6    18    core     -

          V      3  23   1  s  1/2    -392.025067     2     2    core     -
          V      3  23   2  s  1/2     -42.980519     2     4    core     -
          V      3  23   2  p  1/2     -36.104868
          V      3  23   2  p  3/2     -35.584577     6    10    core     -
          V      3  23   3  s  1/2      -3.927925     2    12    core     -
          V      3  23   3  p  1/2      -2.071950
          V      3  23   3  p  3/2      -2.010541     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201970     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047898     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736058
          Cr     4  24   2  p  3/2     -40.102470     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487731     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457525
          Cr     4  24   3  p  3/2      -2.380828     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652235     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165354     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720929
          Ti     5  22   2  p  3/2     -31.297941     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395260     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709415
          Ti     5  22   3  p  3/2      -1.661121     6    18    core     -

          V      6  23   1  s  1/2    -392.059708     2     2    core     -
          V      6  23   2  s  1/2     -43.015776     2     4    core     -
          V      6  23   2  p  1/2     -36.140039
          V      6  23   2  p  3/2     -35.619750     6    10    core     -
          V      6  23   3  s  1/2      -3.957759     2    12    core     -
          V      6  23   3  p  1/2      -2.100270
          V      6  23   3  p  3/2      -2.038685     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222923     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067338     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755623
          Cr     7  24   2  p  3/2     -40.122024     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505142     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474126
          Cr     7  24   3  p  3/2      -2.397325     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38657997      -345271.064    -0.997
   1   1s1/2  1/2  -1   2    -109.38657078       345271.078     0.997
                                                      0.014    -0.000

   1   2s1/2 -1/2  -1  12      -6.75097591       -23335.510    -1.000
   1   2s1/2  1/2  -1   3      -6.75096550        23335.508     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96171178        -3543.500    -1.000
   1   2p3/2 -1/2  -2   3      -3.96170755        -1181.555    -0.333
   1   2p1/2 -1/2   1   5      -3.99402192        -6004.170     0.333
   1   2p3/2  1/2  -2   3      -3.96170332         1180.779     0.334
   1   2p1/2  1/2   1   3      -3.99402615         6004.945    -0.333
   1   2p3/2  3/2  -2   3      -3.96169909         3543.502     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61295343     -1761355.721    -0.992
   2   1s1/2  1/2  -1   2    -355.61294928      1761355.735     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12327390      -154130.016    -0.999
   2   2s1/2  1/2  -1   3     -38.12320129       154130.390     0.999
                                                      0.374    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615299       -25846.526    -0.998
   2   2p3/2 -1/2  -2   3     -31.25613336        -8616.524    -0.333
   2   2p1/2 -1/2   1   5     -31.67911642       -45067.288     0.332
   2   2p3/2  1/2  -2   3     -31.25611374         8614.515     0.333
   2   2p1/2  1/2   1   3     -31.67913570        45069.234    -0.332
   2   2p3/2  3/2  -2   2     -31.25609411        25846.589     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36152089       -21216.502    -1.000
   2   3s1/2  1/2  -1   3      -3.36130858        21216.458     1.000
                                                     -0.044     0.000

   2   3p3/2 -3/2  -2  14      -1.62986904        -2965.180    -1.000
   2   3p3/2 -1/2  -2   4      -1.62979861         -992.063    -0.329
   2   3p1/2 -1/2   1   5      -1.67779879        -5181.426     0.329
   2   3p3/2  1/2  -2   3      -1.62972839          984.767     0.337
   2   3p1/2  1/2   1   3      -1.67786910         5188.732    -0.337
   2   3p3/2  3/2  -2   3      -1.62965837         2965.169     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.342
                                      (S)             0.345
  *********************************************************


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

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02506963     -2023732.971    -0.991
   3   1s1/2  1/2  -1   2    -392.02506429      2023732.996     0.991
                                                      0.025    -0.000

   3   2s1/2 -1/2  -1   7     -42.98057411      -180157.453    -0.998
   3   2s1/2  1/2  -1   3     -42.98046394       180158.027     0.998
                                                      0.574    -0.000

   3   2p3/2 -3/2  -2   9     -35.58462108       -30276.011    -0.998
   3   2p3/2 -1/2  -2   3     -35.58459156       -10093.460    -0.333
   3   2p1/2 -1/2   1   5     -36.10485385       -53012.022     0.332
   3   2p3/2  1/2  -2   3     -35.58456206        10090.581     0.333
   3   2p1/2  1/2   1   3     -36.10488280        53014.803    -0.332
   3   2p3/2  3/2  -2   2     -35.58453255        30276.109     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92806925       -25384.389    -1.000
   3   3s1/2  1/2  -1   3      -3.92778115        25384.251     1.000
                                                     -0.138     0.000

   3   3p3/2 -3/2  -2  14      -2.01068276        -3598.310    -1.000
   3   3p3/2 -1/2  -2   4      -2.01058779        -1204.140    -0.329
   3   3p1/2 -1/2   1   5      -2.07190235        -6315.813     0.329
   3   3p3/2  1/2  -2   3      -2.01049311         1194.786     0.337
   3   3p1/2  1/2   1   3      -2.07199724         6325.196    -0.337
   3   3p3/2  3/2  -2   3      -2.01039873         3598.278     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.458
                                      (S)             0.461
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000101

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20197233     -2312158.398    -0.990
   4   1s1/2  1/2  -1   2    -430.20196742      2312158.395     0.990
                                                     -0.003     0.000

   4   2s1/2 -1/2  -1   7     -48.04785796      -209108.440    -0.998
   4   2s1/2  1/2  -1   2     -48.04793768       209107.954     0.998
                                                     -0.486     0.000

   4   2p3/2 -3/2  -2   9     -40.10243966       -35186.332    -0.998
   4   2p3/2 -1/2  -2   4     -40.10245980       -11727.827    -0.333
   4   2p1/2 -1/2   1   5     -40.73606742       -61883.568     0.332
   4   2p3/2  1/2  -2   2     -40.10247994        11729.701     0.333
   4   2p1/2  1/2   1   2     -40.73604779        61881.776    -0.332
   4   2p3/2  3/2  -2   2     -40.10250008        35186.250     0.998
                                                      0.001     0.000

   4   3s1/2 -1/2  -1  11      -4.48764309       -29938.102    -1.000
   4   3s1/2  1/2  -1   3      -4.48781966        29938.434     1.000
                                                      0.331    -0.000

   4   3p3/2 -3/2  -2  13      -2.38074430        -4283.934    -1.000
   4   3p3/2 -1/2  -2   3      -2.38079984        -1425.375    -0.335
   4   3p1/2 -1/2   1   5      -2.45755275        -7564.239     0.335
   4   3p3/2  1/2  -2   3      -2.38085545         1430.623     0.331
   4   3p1/2  1/2   1   3      -2.45749667         7558.914    -0.331
   4   3p3/2  3/2  -2   3      -2.38091115         4284.010     1.000
                                                     -0.001    -0.000

  ---------------------------------------------------------
                                                     -0.157
                                      (S)            -0.158
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65223680     -1761353.400    -0.992
   5   1s1/2  1/2  -1   2    -355.65223346      1761353.411     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16536756      -154128.483    -0.999
   5   2s1/2  1/2  -1   2     -38.16534133       154128.608     0.999
                                                      0.125    -0.000

   5   2p3/2 -3/2  -2  10     -31.29795238       -25845.774    -0.998
   5   2p3/2 -1/2  -2   3     -31.29794504        -8615.637    -0.333
   5   2p1/2 -1/2   1   5     -31.72092491       -45066.516     0.332
   5   2p3/2  1/2  -2   3     -31.29793770         8614.885     0.333
   5   2p1/2  1/2   1   3     -31.72093213        45067.246    -0.332
   5   2p3/2  3/2  -2   2     -31.29793036        25845.794     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39529866       -21263.548    -1.000
   5   3s1/2  1/2  -1   3      -3.39522198        21263.541     1.000
                                                     -0.008     0.000

   5   3p3/2 -3/2  -2  15      -1.66115938        -2976.146    -1.000
   5   3p3/2 -1/2  -2   4      -1.66113370         -993.383    -0.332
   5   3p1/2 -1/2   1   5      -1.70940263        -5202.455     0.332
   5   3p3/2  1/2  -2   3      -1.66110805          990.721     0.335
   5   3p1/2  1/2   1   3      -1.70942829         5205.117    -0.334
   5   3p3/2  3/2  -2   3      -1.66108243         2976.146     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.128
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000068

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05970916     -2023733.640    -0.991
   6   1s1/2  1/2  -1   2    -392.05970663      2023733.662     0.991
                                                      0.022    -0.000

   6   2s1/2 -1/2  -1   7     -43.01583700      -180157.763    -0.998
   6   2s1/2  1/2  -1   3     -43.01571466       180158.427     0.998
                                                      0.664    -0.000

   6   2p3/2 -3/2  -2   9     -35.61979836       -30275.892    -0.998
   6   2p3/2 -1/2  -2   3     -35.61976601       -10093.561    -0.333
   6   2p1/2 -1/2   1   5     -36.14002284       -53011.678     0.332
   6   2p3/2  1/2  -2   3     -35.61973367        10090.406     0.333
   6   2p1/2  1/2   1   3     -36.14005453        53014.719    -0.332
   6   2p3/2  3/2  -2   2     -35.61970133        30276.004     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95791844       -25419.267    -1.000
   6   3s1/2  1/2  -1   3      -3.95759999        25419.066     1.000
                                                     -0.201     0.000

   6   3p3/2 -3/2  -2  14      -2.03884158        -3606.853    -1.000
   6   3p3/2 -1/2  -2   4      -2.03873701        -1207.460    -0.329
   6   3p1/2 -1/2   1   5      -2.10021829        -6329.841     0.329
   6   3p3/2  1/2  -2   3      -2.03863280         1197.170     0.338
   6   3p1/2  1/2   1   3      -2.10032279         6340.175    -0.338
   6   3p3/2  3/2  -2   3      -2.03852894         3606.809     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.482
                                      (S)             0.485
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22291926     -2312162.687    -0.990
   7   1s1/2  1/2  -1   2    -430.22292699      2312162.404     0.990
                                                     -0.284     0.000

   7   2s1/2 -1/2  -1   7     -48.06648101      -209115.003    -0.998
   7   2s1/2  1/2  -1   3     -48.06819509       209105.459     0.998
                                                     -9.544     0.000

   7   2p3/2 -3/2  -2   9     -40.12135304       -35187.624    -0.998
   7   2p3/2 -1/2  -2   3     -40.12179995       -11708.168    -0.335
   7   2p1/2 -1/2   1   5     -40.75584255       -61903.556     0.333
   7   2p3/2  1/2  -2   3     -40.12224748        11749.841     0.331
   7   2p1/2  1/2   1   3     -40.75540492        61863.518    -0.330
   7   2p3/2  3/2  -2   3     -40.12269563        35186.012     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50313745       -29953.560    -1.000
   7   3s1/2  1/2  -1   3      -4.50714575        29957.777     1.000
                                                      4.217    -0.000

   7   3p3/2 -3/2  -2  14      -2.39537850        -4288.183    -1.000
   7   3p3/2 -1/2  -2   4      -2.39663289        -1372.852    -0.377
   7   3p1/2 -1/2   1   5      -2.47482078        -7626.676     0.377
   7   3p3/2  1/2  -2   4      -2.39792906         1495.315     0.287
   7   3p1/2  1/2   1   4      -2.47351854         7503.258    -0.287
   7   3p3/2  3/2  -2   3      -2.39927149         4289.136     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.587
                                      (S)            -5.611
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000363


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362471801
                  INT       -0.0362471801     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000480839
                  INT       -0.0000480839     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000034038
                  INT        0.0000034038     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037976936
                  INT       -0.0037976936     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008536844
                  INT       -0.0008536844     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000133665
                  INT       -0.0000133665     RAT   1.0000000000
 IT   3  charge   DNS        0.0111166477
                  INT        0.0111166477     RAT   1.0000000000
 IT   3  spin     DNS       -0.0011349647
                  INT       -0.0011349647     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000166045
                  INT        0.0000166045     RAT   1.0000000000
 IT   4  charge   DNS        0.0115253596
                  INT        0.0115253596     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010019737
                  INT       -0.0010019737     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000087943
                  INT        0.0000087943     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637612535
                  INT       -0.0637612535     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003344447
                  INT       -0.0003344447     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000124890
                  INT       -0.0000124890     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686067031
                  INT       -0.0686067031     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002543943
                  INT       -0.0002543943     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000410866
                  INT       -0.0000410866     RAT   1.0000000000
 IT   7  charge   DNS       -0.0618653218
                  INT       -0.0618653218     RAT   1.0000000000
 IT   7  spin     DNS        0.0013772667
                  INT        0.0013772667     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002428671
                  INT       -0.0002428671     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0202409405
 <SCF>:     TOTDOSEF    25.4334361022  TOTDOSEFX   25.4334361022

 <CHRDNS>:  TOTNOS       9.0202409405  DQ           0.0002409405
 <CHRDNS>:  TOTDOS      25.4334361022  TOTDOSX     25.4334361022


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00024094 els.
 E_F CORRECTION     -0.00000947
 NEW FERMI ENERGY    0.70183306


  33 E= 0.7018 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0825   1.0527    0.0008  -0.0001  -0.00000  0.00000    -0.43 s      0.01
  p    1.2477   1.5299    0.0101  -0.0005   0.00014 -0.00000     0.00 ns     0.00
  d    1.3231   0.3134    0.0154   0.0002  -0.00031 -0.00000    -0.00 cor    0.01
  f    0.3657   0.0598    0.0033   0.0001  -0.00005  0.00000   -0.00
 sum   3.0190   2.9558    0.0296  -0.0002  -0.00022 -0.00000    -0.43 v+c   -0.42
 E_band         1.28323536 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1053   0.5622    0.0007  -0.0002  -0.00000  0.00000    -0.92 s      0.34
  p    1.9456   0.6500    0.0009  -0.0003  -0.00003 -0.00001    -0.01 ns    -0.00
  d   16.1448   2.6140   -0.1967  -0.0047   0.01503 -0.00006     0.00 cor    0.34
  f    0.3567   0.0667    0.0031   0.0001  -0.00001  0.00001   -0.00
 sum  18.5524   3.8930   -0.1920  -0.0051   0.01499 -0.00007    -0.93 v+c   -0.59
 E_band         2.24040769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.00 s      0.46
  p    1.7983   0.7174    0.0033  -0.0004   0.00000 -0.00001    -0.01 ns    -0.00
  d   13.7374   3.5959   -0.0454  -0.0081   0.00658  0.00010     0.06 cor    0.46
  f    0.3466   0.0635    0.0030   0.0001  -0.00001  0.00001   -0.00
 sum  15.9841   4.9834   -0.0383  -0.0085   0.00657  0.00009    -0.96 v+c   -0.50
 E_band         2.88454738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1011   0.6417    0.0008  -0.0001  -0.00000  0.00000    -0.66 s     -0.16
  p    1.7435   0.7618    0.0042  -0.0003   0.00002 -0.00001    -0.01 ns     0.00
  d   11.5820   4.5950    0.0286  -0.0042   0.00402  0.00004     0.03 cor   -0.16
  f    0.3354   0.0606    0.0030   0.0001  -0.00001  0.00001   -0.00
 sum  13.7620   6.0591    0.0366  -0.0045   0.00403  0.00003    -0.64 v+c   -0.80
 E_band         3.50596463 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0025  -0.0001  -0.00000  0.00000    -0.37 s      0.13
  p    1.3913   0.7388    0.0049  -0.0003  -0.00019 -0.00000     0.00 ns    -0.00
  d    9.9783   2.5879    0.0754  -0.0015  -0.00398 -0.00004    -0.00 cor    0.13
  f    0.2860   0.0697    0.0006  -0.0000  -0.00005 -0.00000    0.00
 sum  11.8413   3.9446    0.0834  -0.0019  -0.00422 -0.00005    -0.38 v+c   -0.25
 E_band         2.14728525 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1913   0.5884    0.0026  -0.0001  -0.00000  0.00000    -0.58 s      0.48
  p    1.3444   0.7949    0.0058  -0.0004  -0.00019 -0.00000     0.00 ns    -0.00
  d   15.7138   3.5844    0.1354  -0.0034  -0.00520 -0.00006    -0.01 cor    0.48
  f    0.2743   0.0666    0.0005  -0.0000  -0.00004 -0.00000    0.00
 sum  17.5238   5.0343    0.1443  -0.0039  -0.00543 -0.00006    -0.58 v+c   -0.10
 E_band         2.78712046 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7018 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1987   0.6162    0.0027   0.0005  -0.00000 -0.00000     2.87 s     -5.61
  p    1.3439   0.8246    0.0055   0.0005  -0.00018 -0.00001    -0.01 ns     0.02
  d   22.8908   4.6120    0.4180   0.0561   0.01716 -0.00105    -0.65 cor   -5.59
  f    0.2631   0.0637    0.0006  -0.0000  -0.00004 -0.00000   -0.00
 sum  24.6965   6.1165    0.4268   0.0571   0.01694 -0.00106     2.20 v+c   -3.39
 E_band         3.44198739 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4334   9.0200             0.0079           -0.00026
 E_band         4.88202271 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955790484054253     
 <SCF>:   QEL    21.892972390090939     
 <SCF>:   QEL    22.983352983690271     
 <SCF>:   QEL    24.059076426848907     
 <SCF>:   QEL    21.944560869474433     
 <SCF>:   QEL    23.034346073484826     
 <SCF>:   QEL    24.116460361812532     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01103   0.00773
       2   721  22  21.89297  -0.10703   0.00000    1  -0.01103   0.00773
       3   721  23  22.98335  -0.01665   0.00000    1  -0.01103   0.00773
       4   721  24  24.05908   0.05908  -0.00000    1  -0.01103   0.00773
       5   721  22  21.94456  -0.05544  -0.00000    2   0.01103  -0.00773
       6   721  23  23.03435   0.03435   0.00000    2   0.01103  -0.00773
       7   721  24  24.11646   0.11646  -0.00000    2   0.01103  -0.00773

     total energy       -3094.24295696

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751086
 *******************************************************************************

     rms-error for type  1:  V =  3.1866D-03     B =  1.0951D-04
     rms-error for type  2:  V =  9.3877D-03     B =  3.3131D-04
     rms-error for type  3:  V =  3.8330D-03     B =  6.6812D-04
     rms-error for type  4:  V =  3.6501D-03     B =  7.9853D-04
     rms-error for type  5:  V =  6.2543D-03     B =  1.4051D-04
     rms-error for type  6:  V =  4.1598D-03     B =  2.8793D-04
     rms-error for type  7:  V =  2.0910D-02     B =  7.5035D-05
     iter.  79     average:  V =  2.0910D-02     B =  7.9853D-04

     execution time for last iteration        13.240 sec


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


 *******************************************************************************
  79 ERR 0.209E-01 0.799E-03 EF  0.70183 -0.00001 D  25.433 M   0.0079  -0.0003
     ETOT      -3094.24295696    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386528     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993986
          Al     1  13   2  p  3/2      -3.961667     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612848     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123192     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679073
          Ti     2  22   2  p  3/2     -31.256071     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361436     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677858
          Ti     2  22   3  p  3/2      -1.629788     6    18    core     -

          V      3  23   1  s  1/2    -392.025022     2     2    core     -
          V      3  23   2  s  1/2     -42.980489     2     4    core     -
          V      3  23   2  p  1/2     -36.104837
          V      3  23   2  p  3/2     -35.584546     6    10    core     -
          V      3  23   3  s  1/2      -3.927911     2    12    core     -
          V      3  23   3  p  1/2      -2.071936
          V      3  23   3  p  3/2      -2.010527     6    18    core     -

          Cr     4  24   1  s  1/2    -430.201890     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047863     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736017
          Cr     4  24   2  p  3/2     -40.102430     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487715     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457508
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652147     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165306     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720876
          Ti     5  22   2  p  3/2     -31.297889     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395237     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709394
          Ti     5  22   3  p  3/2      -1.661100     6    18    core     -

          V      6  23   1  s  1/2    -392.059633     2     2    core     -
          V      6  23   2  s  1/2     -43.015732     2     4    core     -
          V      6  23   2  p  1/2     -36.139992
          V      6  23   2  p  3/2     -35.619703     6    10    core     -
          V      6  23   3  s  1/2      -3.957732     2    12    core     -
          V      6  23   3  p  1/2      -2.100243
          V      6  23   3  p  3/2      -2.038659     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222539     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067038     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755311
          Cr     7  24   2  p  3/2     -40.121713     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504967     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473959
          Cr     7  24   3  p  3/2      -2.397160     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38653005      -345271.025    -0.997
   1   1s1/2  1/2  -1   2    -109.38652516       345271.036     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093351       -23335.500    -1.000
   1   2s1/2  1/2  -1   2      -6.75092738        23335.503     1.000
                                                      0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96167079        -3543.498    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166823        -1181.401    -0.333
   1   2p1/2 -1/2   1   5      -3.99398425        -6004.321     0.333
   1   2p3/2  1/2  -2   3      -3.96166568         1180.932     0.333
   1   2p1/2  1/2   1   3      -3.99398680         6004.788    -0.333
   1   2p3/2  3/2  -2   2      -3.96166312         3543.500     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    -355.61284901     -1761355.653    -0.992
   2   1s1/2  1/2  -1   2    -355.61284745      1761355.649     0.992
                                                     -0.004     0.000

   2   2s1/2 -1/2  -1   8     -38.12316520      -154130.221    -0.999
   2   2s1/2  1/2  -1   2     -38.12321857       154129.917     0.999
                                                     -0.303     0.000

   2   2p3/2 -3/2  -2  10     -31.25605033       -25846.555    -0.998
   2   2p3/2 -1/2  -2   4     -31.25606422        -8614.799    -0.333
   2   2p1/2 -1/2   1   5     -31.67907996       -45068.897     0.332
   2   2p3/2  1/2  -2   3     -31.25607811         8616.221     0.333
   2   2p1/2  1/2   1   3     -31.67906637        45067.528    -0.332
   2   2p3/2  3/2  -2   2     -31.25609200        25846.504     0.998
                                                      0.001     0.000

   2   3s1/2 -1/2  -1  11      -3.36135567       -21216.352    -1.000
   2   3s1/2  1/2  -1   3      -3.36151658        21216.382     1.000
                                                      0.030    -0.000

   2   3p3/2 -3/2  -2  14      -1.62970840        -2965.147    -1.000
   2   3p3/2 -1/2  -2   3      -1.62976142         -985.637    -0.336
   2   3p1/2 -1/2   1   5      -1.67788447        -5187.813     0.336
   2   3p3/2  1/2  -2   3      -1.62981456          991.158     0.330
   2   3p1/2  1/2   1   3      -1.67783127         5182.284    -0.330
   2   3p3/2  3/2  -2   3      -1.62986781         2965.156     1.000
                                                      0.002    -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: -0.00000131

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02502329     -2023732.966    -0.991
   3   1s1/2  1/2  -1   2    -392.02502157      2023732.941     0.991
                                                     -0.025     0.000

   3   2s1/2 -1/2  -1   7     -42.98038176      -180158.303    -0.998
   3   2s1/2  1/2  -1   3     -42.98059723       180157.095     0.998
                                                     -1.208     0.000

   3   2p3/2 -3/2  -2   9     -35.58446135       -30276.154    -0.998
   3   2p3/2 -1/2  -2   3     -35.58451754       -10089.279    -0.333
   3   2p1/2 -1/2   1   5     -36.10486452       -53016.035     0.332
   3   2p3/2  1/2  -2   3     -35.58457374        10094.759     0.332
   3   2p1/2  1/2   1   3     -36.10480953        53010.762    -0.331
   3   2p3/2  3/2  -2   2     -35.58462995        30275.950     0.998
                                                      0.003     0.000

   3   3s1/2 -1/2  -1  10      -3.92763094       -25384.100    -1.000
   3   3s1/2  1/2  -1   3      -3.92819112        25384.503     1.000
                                                      0.404    -0.000

   3   3p3/2 -3/2  -2  14      -2.01025391        -3598.242    -1.000
   3   3p3/2 -1/2  -2   4      -2.01043510        -1190.541    -0.341
   3   3p1/2 -1/2   1   5      -2.07202850        -6329.463     0.341
   3   3p3/2  1/2  -2   3      -2.01061736         1208.552     0.325
   3   3p1/2  1/2   1   3      -2.07184565         6311.359    -0.325
   3   3p3/2  3/2  -2   3      -2.01080072         3598.337     1.000
                                                      0.002    -0.000

  ---------------------------------------------------------
                                                     -0.824
                                      (S)            -0.829
  *********************************************************


          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    -430.20188945     -2312158.379    -0.990
   4   1s1/2  1/2  -1   1    -430.20189066      2312158.287     0.990
                                                     -0.092     0.000

   4   2s1/2 -1/2  -1   7     -48.04757793      -209109.695    -0.998
   4   2s1/2  1/2  -1   3     -48.04814884       209106.496     0.998
                                                     -3.199     0.000

   4   2p3/2 -3/2  -2   9     -40.10220674       -35186.539    -0.998
   4   2p3/2 -1/2  -2   3     -40.10235553       -11721.833    -0.333
   4   2p1/2 -1/2   1   5     -40.73609015       -61889.283     0.332
   4   2p3/2  1/2  -2   3     -40.10250438        11735.694     0.332
   4   2p1/2  1/2   1   3     -40.73594461        61875.970    -0.331
   4   2p3/2  3/2  -2   3     -40.10265331        35185.999     0.998
                                                      0.008     0.000

   4   3s1/2 -1/2  -1  11      -4.48704800       -29937.534    -1.000
   4   3s1/2  1/2  -1   3      -4.48838163        29939.010     1.000
                                                      1.476    -0.000

   4   3p3/2 -3/2  -2  13      -2.38016507        -4283.804    -1.000
   4   3p3/2 -1/2  -2   4      -2.38059123        -1408.167    -0.348
   4   3p1/2 -1/2   1   5      -2.45772983        -7581.572     0.348
   4   3p3/2  1/2  -2   3      -2.38102217         1448.816     0.318
   4   3p1/2  1/2   1   3      -2.45729677         7540.590    -0.318
   4   3p3/2  3/2  -2   3      -2.38145806         4284.137     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -1.807
                                      (S)            -1.815
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65214707     -1761353.338    -0.992
   5   1s1/2  1/2  -1   1    -355.65214681      1761353.339     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532499      -154128.366    -0.999
   5   2s1/2  1/2  -1   2     -38.16528784       154128.567     0.999
                                                      0.201    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790391       -25845.749    -0.998
   5   2p3/2 -1/2  -2   4     -31.29789412        -8615.757    -0.333
   5   2p1/2 -1/2   1   5     -31.72087126       -45066.367     0.332
   5   2p3/2  1/2  -2   3     -31.29788433         8614.755     0.333
   5   2p1/2  1/2   1   3     -31.72088086        45067.335    -0.332
   5   2p3/2  3/2  -2   2     -31.29787454        25845.784     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39529122       -21263.527    -1.000
   5   3s1/2  1/2  -1   3      -3.39518368        21263.494     1.000
                                                     -0.033     0.000

   5   3p3/2 -3/2  -2  15      -1.66115252        -2976.142    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111719         -993.883    -0.331
   5   3p1/2 -1/2   1   5      -1.70937636        -5201.932     0.331
   5   3p3/2  1/2  -2   3      -1.66108191          990.221     0.335
   5   3p1/2  1/2   1   3      -1.70941170         5205.603    -0.335
   5   3p3/2  3/2  -2   3      -1.66104668         2976.132     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000059

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05963353     -2023733.588    -0.991
   6   1s1/2  1/2  -1   2    -392.05963177      2023733.594     0.991
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575017      -180157.938    -0.998
   6   2s1/2  1/2  -1   2     -43.01571470       180158.120     0.998
                                                      0.181    -0.000

   6   2p3/2 -3/2  -2   9     -35.61971742       -30275.919    -0.998
   6   2p3/2 -1/2  -2   3     -35.61970793       -10092.441    -0.333
   6   2p1/2 -1/2   1   5     -36.13998709       -53012.727     0.332
   6   2p3/2  1/2  -2   3     -35.61969844        10091.515     0.333
   6   2p1/2  1/2   1   3     -36.13999640        53013.622    -0.332
   6   2p3/2  3/2  -2   2     -35.61968895        30275.949     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777767       -25419.178    -1.000
   6   3s1/2  1/2  -1   3      -3.95768605        25419.138     1.000
                                                     -0.040     0.000

   6   3p3/2 -3/2  -2  14      -2.03870368        -3606.832    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867359        -1203.763    -0.332
   6   3p1/2 -1/2   1   5      -2.10022841        -6333.547     0.332
   6   3p3/2  1/2  -2   3      -2.03864353         1200.795     0.335
   6   3p1/2  1/2   1   3      -2.10025854         6336.526    -0.334
   6   3p3/2  3/2  -2   3      -2.03861349         3606.822     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.147
                                      (S)             0.147
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000021

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22254020     -2312162.418    -0.990
   7   1s1/2  1/2  -1   2    -430.22253762      2312162.458     0.990
                                                      0.040    -0.000

   7   2s1/2 -1/2  -1   7     -48.06716326      -209109.303    -0.998
   7   2s1/2  1/2  -1   3     -48.06691240       209110.690     0.998
                                                      1.387    -0.000

   7   2p3/2 -3/2  -2   9     -40.12181161       -35186.653    -0.998
   7   2p3/2 -1/2  -2   3     -40.12174595       -11731.981    -0.332
   7   2p1/2 -1/2   1   5     -40.75527888       -61880.580     0.331
   7   2p3/2  1/2  -2   3     -40.12168030        11725.868     0.333
   7   2p1/2  1/2   1   3     -40.75534309        61886.455    -0.332
   7   2p3/2  3/2  -2   3     -40.12161467        35186.888     0.998
                                                     -0.004    -0.000

   7   3s1/2 -1/2  -1  11      -4.50526535       -29955.605    -1.000
   7   3s1/2  1/2  -1   3      -4.50466923        29955.065     1.000
                                                     -0.540     0.000

   7   3p3/2 -3/2  -2  14      -2.39745040        -4288.645    -1.000
   7   3p3/2 -1/2  -2   4      -2.39725553        -1438.768    -0.326
   7   3p1/2 -1/2   1   5      -2.47386248        -7560.067     0.326
   7   3p3/2  1/2  -2   3      -2.39706164         1420.491     0.340
   7   3p1/2  1/2   1   3      -2.47405715         7578.465    -0.340
   7   3p3/2  3/2  -2   3      -2.39686873         4288.523     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.883
                                      (S)             0.887
  *********************************************************


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


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362389327
                  INT       -0.0362389327     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000317378
                  INT       -0.0000317378     RAT   1.0000000000
 IT   1  orbital  DNS       -0.0000004983
                  INT       -0.0000004983     RAT   0.9999999999
 IT   2  charge   DNS       -0.0037094027
                  INT       -0.0037094027     RAT   1.0000000000
 IT   2  spin     DNS        0.0003039961
                  INT        0.0003039961     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000141393
                  INT       -0.0000141393     RAT   1.0000000000
 IT   3  charge   DNS        0.0112351382
                  INT        0.0112351382     RAT   1.0000000000
 IT   3  spin     DNS        0.0002828308
                  INT        0.0002828308     RAT   1.0000000000
 IT   3  orbital  DNS       -0.0000078869
                  INT       -0.0000078869     RAT   1.0000000000
 IT   4  charge   DNS        0.0116415021
                  INT        0.0116415021     RAT   1.0000000000
 IT   4  spin     DNS        0.0000549282
                  INT        0.0000549282     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000088013
                  INT        0.0000088013     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637165215
                  INT       -0.0637165215     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000926548
                  INT       -0.0000926548     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000894
                  INT       -0.0000000894     RAT   1.0000000002
 IT   6  charge   DNS       -0.0685712710
                  INT       -0.0685712710     RAT   1.0000000000
 IT   6  spin     DNS       -0.0002792016
                  INT       -0.0002792016     RAT   1.0000000000
 IT   6  orbital  DNS        0.0000121452
                  INT        0.0000121452     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620031899
                  INT       -0.0620031899     RAT   1.0000000000
 IT   7  spin     DNS       -0.0007277540
                  INT       -0.0007277540     RAT   1.0000000000
 IT   7  orbital  DNS        0.0000419870
                  INT        0.0000419870     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0190171891
 <SCF>:     TOTDOSEF    25.4166222270  TOTDOSEFX   25.4166222270

 <CHRDNS>:  TOTNOS       9.0190171891  DQ          -0.0009828109
 <CHRDNS>:  TOTDOS      25.4166222270  TOTDOSX     25.4166222270


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00098281 els.
 E_F CORRECTION      0.00003867
 NEW FERMI ENERGY    0.70187173


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0528   -0.0003  -0.0000   0.00000  0.00000    -0.02 s      0.01
  p    1.2470   1.5300   -0.0050  -0.0002  -0.00004  0.00000     0.00 ns     0.00
  d    1.3214   0.3134   -0.0041  -0.0001   0.00003 -0.00000     0.00 cor    0.01
  f    0.3654   0.0598   -0.0011  -0.0001   0.00001 -0.00000    0.00
 sum   3.0161   2.9559   -0.0105  -0.0004   0.00001  0.00000    -0.01 v+c   -0.00
 E_band         1.28334325 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622   -0.0004   0.0000   0.00000 -0.00000     0.09 s     -0.28
  p    1.9463   0.6502   -0.0092   0.0001   0.00005  0.00000     0.00 ns     0.00
  d   16.1645   2.6155    0.0296   0.0018  -0.00177 -0.00004    -0.01 cor   -0.28
  f    0.3564   0.0667   -0.0010  -0.0001   0.00001 -0.00000    0.00
 sum  18.5724   3.8946    0.0190   0.0018  -0.00171 -0.00004     0.08 v+c   -0.20
 E_band         2.24151380 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066   -0.0004   0.0001   0.00000 -0.00000     0.45 s     -0.83
  p    1.7988   0.7175   -0.0089   0.0001   0.00004  0.00000     0.00 ns     0.00
  d   13.7489   3.5967   -0.0334   0.0060   0.00273 -0.00012    -0.05 cor   -0.82
  f    0.3463   0.0635   -0.0010  -0.0001   0.00001 -0.00000    0.00
 sum  15.9956   4.9843   -0.0436   0.0062   0.00279 -0.00012     0.39 v+c   -0.43
 E_band         2.88528829 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417   -0.0004   0.0002   0.00000 -0.00000     0.98 s     -1.82
  p    1.7438   0.7619   -0.0087   0.0002   0.00004  0.00000    -0.00 ns     0.01
  d   11.5824   4.5957   -0.0736   0.0139   0.00405 -0.00013    -0.11 cor   -1.81
  f    0.3350   0.0606   -0.0009  -0.0001   0.00001 -0.00000    0.00
 sum  13.7623   6.0600   -0.0836   0.0142   0.00410 -0.00013     0.87 v+c   -0.94
 E_band         3.50663883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1854   0.5482   -0.0009  -0.0001   0.00000  0.00000    -0.29 s      0.17
  p    1.3914   0.7389   -0.0072   0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d    9.9706   2.5882   -0.0462  -0.0015   0.00172 -0.00001     0.00 cor    0.17
  f    0.2860   0.0697   -0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  11.8333   3.9450   -0.0552  -0.0015   0.00173 -0.00001    -0.29 v+c   -0.12
 E_band         2.14760098 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1910   0.5884   -0.0009  -0.0001   0.00000  0.00000    -0.31 s      0.15
  p    1.3443   0.7950   -0.0069   0.0000   0.00007 -0.00000    -0.00 ns    -0.00
  d   15.6968   3.5846   -0.0604  -0.0030   0.00144  0.00004     0.02 cor    0.15
  f    0.2743   0.0667   -0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  17.5065   5.0346   -0.0690  -0.0030   0.00146  0.00004    -0.29 v+c   -0.15
 E_band         2.78736611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1984   0.6162   -0.0009  -0.0001   0.00000  0.00000    -0.78 s      0.89
  p    1.3438   0.8247   -0.0068  -0.0001   0.00007 -0.00000     0.00 ns    -0.00
  d   22.8509   4.6084   -0.0738  -0.0117  -0.00525  0.00016     0.11 cor    0.88
  f    0.2631   0.0637   -0.0009   0.0001  -0.00006  0.00000   -0.00
 sum  24.6563   6.1129   -0.0824  -0.0119  -0.00523  0.00016    -0.67 v+c    0.21
 E_band         3.44009658 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4166   9.0200             0.0007           -0.00001
 E_band         4.88222294 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955912865482926     
 <SCF>:   QEL    21.894620799849136     
 <SCF>:   QEL    22.984336177436479     
 <SCF>:   QEL    24.059969510575176     
 <SCF>:   QEL    21.944974739373940     
 <SCF>:   QEL    23.034599608342969     
 <SCF>:   QEL    24.112932360019858     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95591  -0.04409   0.00000    1  -0.01049   0.00735
       2   721  22  21.89462  -0.10538   0.00000    1  -0.01049   0.00735
       3   721  23  22.98434  -0.01566   0.00000    1  -0.01049   0.00735
       4   721  24  24.05997   0.05997   0.00000    1  -0.01049   0.00735
       5   721  22  21.94497  -0.05503   0.00000    2   0.01049  -0.00735
       6   721  23  23.03460   0.03460   0.00000    2   0.01049  -0.00735
       7   721  24  24.11293   0.11293  -0.00000    2   0.01049  -0.00735

     total energy       -3094.24295554

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751097
 *******************************************************************************

     rms-error for type  1:  V =  8.3522D-04     B =  1.1681D-04
     rms-error for type  2:  V =  4.4750D-03     B =  3.2547D-04
     rms-error for type  3:  V =  2.0368D-03     B =  4.9102D-04
     rms-error for type  4:  V =  1.3904D-03     B =  5.7444D-04
     rms-error for type  5:  V =  4.5861D-03     B =  6.1093D-05
     rms-error for type  6:  V =  4.6687D-03     B =  2.8870D-04
     rms-error for type  7:  V =  1.7553D-02     B =  3.3873D-04
     iter.  80     average:  V =  1.7553D-02     B =  5.7444D-04

     execution time for last iteration        13.240 sec


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


 *******************************************************************************
  80 ERR 0.176E-01 0.574E-03 EF  0.70187  0.00004 D  25.417 M   0.0007  -0.0000
     ETOT      -3094.24295554    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386519     2     2    core     -
          Al     1  13   2  s  1/2      -6.750937     2     4    core     -
          Al     1  13   2  p  1/2      -3.993990
          Al     1  13   2  p  3/2      -3.961671     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612917     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123197     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679085
          Ti     2  22   2  p  3/2     -31.256083     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361429     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677852
          Ti     2  22   3  p  3/2      -1.629783     6    18    core     -

          V      3  23   1  s  1/2    -392.025140     2     2    core     -
          V      3  23   2  s  1/2     -42.980528     2     4    core     -
          V      3  23   2  p  1/2     -36.104885
          V      3  23   2  p  3/2     -35.584593     6    10    core     -
          V      3  23   3  s  1/2      -3.927910     2    12    core     -
          V      3  23   3  p  1/2      -2.071935
          V      3  23   3  p  3/2      -2.010527     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202068     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047916     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736086
          Cr     4  24   2  p  3/2     -40.102497     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487715     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652176     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165309     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297894     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395239     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709396
          Ti     5  22   3  p  3/2      -1.661101     6    18    core     -

          V      6  23   1  s  1/2    -392.059685     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140010
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957734     2    12    core     -
          V      6  23   3  p  1/2      -2.100246
          V      6  23   3  p  3/2      -2.038661     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222673     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067052     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755340
          Cr     7  24   2  p  3/2     -40.121741     6    10    core     -
          Cr     7  24   3  s  1/2      -4.504963     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473957
          Cr     7  24   3  p  3/2      -2.397158     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38652377      -345271.037    -0.997
   1   1s1/2  1/2  -1   2    -109.38651469       345271.049     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75094216       -23335.490    -1.000
   1   2s1/2  1/2  -1   3      -6.75093190        23335.488     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96167743        -3543.495    -1.000
   1   2p3/2 -1/2  -2   3      -3.96167328        -1181.546    -0.333
   1   2p1/2 -1/2   1   5      -3.99398767        -6004.169     0.333
   1   2p3/2  1/2  -2   3      -3.96166913         1180.785     0.334
   1   2p1/2  1/2   1   3      -3.99399182         6004.929    -0.333
   1   2p3/2  3/2  -2   3      -3.96166498         3543.496     1.000
                                                      0.000     0.000

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


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

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61291892     -1761355.740    -0.992
   2   1s1/2  1/2  -1   2    -355.61291483      1761355.754     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12323421      -154129.981    -0.999
   2   2s1/2  1/2  -1   3     -38.12315957       154130.366     0.999
                                                      0.386    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611290       -25846.522    -0.998
   2   2p3/2 -1/2  -2   3     -31.25609274        -8616.550    -0.333
   2   2p1/2 -1/2   1   5     -31.67907524       -45067.257     0.332
   2   2p3/2  1/2  -2   3     -31.25607259         8614.487     0.333
   2   2p1/2  1/2   1   3     -31.67909503        45069.255    -0.332
   2   2p3/2  3/2  -2   2     -31.25605244        25846.587     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36153755       -21216.345    -1.000
   2   3s1/2  1/2  -1   3      -3.36131979        21216.296     1.000
                                                     -0.049     0.000

   2   3p3/2 -3/2  -2  14      -1.62989055        -2965.148    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981838         -992.143    -0.329
   2   3p1/2 -1/2   1   5      -1.67781630        -5181.277     0.329
   2   3p3/2  1/2  -2   3      -1.62974643          984.667     0.337
   2   3p1/2  1/2   1   3      -1.67788834         5188.764    -0.337
   2   3p3/2  3/2  -2   3      -1.62967470         2965.135     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:  0.00000183

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02514248     -2023733.059    -0.991
   3   1s1/2  1/2  -1   2    -392.02513726      2023733.088     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060434      -180157.446    -0.998
   3   2s1/2  1/2  -1   3     -42.98045122       180158.259     0.998
                                                      0.813    -0.000

   3   2p3/2 -3/2  -2   9     -35.58465372       -30276.019    -0.998
   3   2p3/2 -1/2  -2   3     -35.58461297       -10094.017    -0.333
   3   2p1/2 -1/2   1   5     -36.10486469       -53011.543     0.332
   3   2p3/2  1/2  -2   3     -35.58457224        10090.043     0.333
   3   2p1/2  1/2   1   3     -36.10490463        53015.377    -0.332
   3   2p3/2  3/2  -2   2     -35.58453151        30276.156     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92810971       -25384.416    -1.000
   3   3s1/2  1/2  -1   3      -3.92771002        25384.200     1.000
                                                     -0.216     0.000

   3   3p3/2 -3/2  -2  14      -2.01072322        -3598.315    -1.000
   3   3p3/2 -1/2  -2   4      -2.01059165        -1205.962    -0.328
   3   3p1/2 -1/2   1   5      -2.07187030        -6313.973     0.327
   3   3p3/2  1/2  -2   3      -2.01046064         1193.019     0.339
   3   3p1/2  1/2   1   3      -2.07200163         6326.965    -0.339
   3   3p3/2  3/2  -2   3      -2.01033019         3598.265     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.623
                                      (S)             0.627
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000134

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20207044     -2312158.513    -0.990
   4   1s1/2  1/2  -1   2    -430.20206522      2312158.529     0.990
                                                      0.016    -0.000

   4   2s1/2 -1/2  -1   7     -48.04793859      -209108.238    -0.998
   4   2s1/2  1/2  -1   2     -48.04789421       209108.447     0.998
                                                      0.209    -0.000

   4   2p3/2 -3/2  -2   9     -40.10251546       -35186.309    -0.998
   4   2p3/2 -1/2  -2   4     -40.10250324       -11729.345    -0.333
   4   2p1/2 -1/2   1   5     -40.73607958       -61882.182     0.332
   4   2p3/2  1/2  -2   3     -40.10249103        11728.206     0.333
   4   2p1/2  1/2   1   3     -40.73609159        61883.285    -0.332
   4   2p3/2  3/2  -2   2     -40.10247881        35186.344     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48777169       -29938.268    -1.000
   4   3s1/2  1/2  -1   3      -4.48765783        29938.284     1.000
                                                      0.016    -0.000

   4   3p3/2 -3/2  -2  13      -2.38086956        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38083121        -1429.799    -0.332
   4   3p1/2 -1/2   1   5      -2.45748990        -7559.780     0.332
   4   3p3/2  1/2  -2   3      -2.38079291         1426.190     0.335
   4   3p1/2  1/2   1   3      -2.45752819         7563.383    -0.334
   4   3p3/2  3/2  -2   3      -2.38075464         4283.974     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.240
                                      (S)             0.241
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65217738     -1761353.382    -0.992
   5   1s1/2  1/2  -1   2    -355.65217406      1761353.395     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532408      -154128.429    -0.999
   5   2s1/2  1/2  -1   2     -38.16529344       154128.579     0.999
                                                      0.150    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790668       -25845.763    -0.998
   5   2p3/2 -1/2  -2   4     -31.29789817        -8615.694    -0.333
   5   2p1/2 -1/2   1   5     -31.72087675       -45066.445     0.332
   5   2p3/2  1/2  -2   3     -31.29788967         8614.823     0.333
   5   2p1/2  1/2   1   3     -31.72088511        45067.290    -0.332
   5   2p3/2  3/2  -2   2     -31.29788117        25845.789     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528468       -21263.503    -1.000
   5   3s1/2  1/2  -1   3      -3.39519413        21263.496     1.000
                                                     -0.007     0.000

   5   3p3/2 -3/2  -2  15      -1.66114688        -2976.136    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111651         -993.624    -0.332
   5   3p1/2 -1/2   1   5      -1.70938062        -5202.195     0.331
   5   3p3/2  1/2  -2   3      -1.66108618          990.476     0.335
   5   3p1/2  1/2   1   3      -1.70941096         5205.341    -0.335
   5   3p3/2  3/2  -2   3      -1.66105589         2976.137     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000083

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968670     -2023733.655    -0.991
   6   1s1/2  1/2  -1   2    -392.05968378      2023733.662     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574369      -180158.123    -0.998
   6   2s1/2  1/2  -1   2     -43.01575034       180158.070     0.998
                                                     -0.053     0.000

   6   2p3/2 -3/2  -2   9     -35.61971952       -30275.954    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972089       -10091.917    -0.333
   6   2p1/2 -1/2   1   5     -36.14001110       -53013.264     0.332
   6   2p3/2  1/2  -2   6     -35.61972226        10092.050     0.333
   6   2p1/2  1/2   1   2     -36.14000979        53013.140    -0.332
   6   2p3/2  3/2  -2   2     -35.61972363        30275.945     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772697       -25419.141    -1.000
   6   3s1/2  1/2  -1   3      -3.95774193        25419.181     1.000
                                                      0.040    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865433        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865864        -1202.063    -0.333
   6   3p1/2 -1/2   1   5      -2.10024788        -6335.262     0.333
   6   3p3/2  1/2  -2   3      -2.03866295         1202.490     0.333
   6   3p1/2  1/2   1   3      -2.10024350         6334.824    -0.333
   6   3p3/2  3/2  -2   3      -2.03866726         3606.835     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:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22266894     -2312162.763    -0.990
   7   1s1/2  1/2  -1   2    -430.22267662      2312162.481     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06619770      -209114.981    -0.998
   7   2s1/2  1/2  -1   3     -48.06790671       209105.465     0.998
                                                     -9.516     0.000

   7   2p3/2 -3/2  -2   9     -40.12107145       -35187.627    -0.998
   7   2p3/2 -1/2  -2   3     -40.12151704       -11708.231    -0.334
   7   2p1/2 -1/2   1   5     -40.75555845       -61903.507     0.333
   7   2p3/2  1/2  -2   3     -40.12196324        11749.781     0.331
   7   2p1/2  1/2   1   3     -40.75512213        61863.589    -0.330
   7   2p3/2  3/2  -2   3     -40.12241005        35186.020     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50296310       -29953.104    -1.000
   7   3s1/2  1/2  -1   3      -4.50696205        29957.296     1.000
                                                      4.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39521630        -4288.083    -1.000
   7   3p3/2 -1/2  -2   4      -2.39646800        -1372.934    -0.377
   7   3p1/2 -1/2   1   5      -2.47465076        -7626.381     0.377
   7   3p3/2  1/2  -2   4      -2.39776130         1495.125     0.287
   7   3p1/2  1/2   1   4      -2.47335142         7503.241    -0.287
   7   3p3/2  3/2  -2   3      -2.39910064         4289.031     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.583
                                      (S)            -5.607
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000362


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362515259
                  INT       -0.0362515259     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000467345
                  INT       -0.0000467345     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035823
                  INT        0.0000035823     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037129026
                  INT       -0.0037129026     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009035011
                  INT       -0.0009035011     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000121896
                  INT       -0.0000121896     RAT   1.0000000000
 IT   3  charge   DNS        0.0111755610
                  INT        0.0111755610     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012124061
                  INT       -0.0012124061     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000180439
                  INT        0.0000180439     RAT   1.0000000000
 IT   4  charge   DNS        0.0115622221
                  INT        0.0115622221     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010399908
                  INT       -0.0010399908     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000064666
                  INT        0.0000064666     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637587608
                  INT       -0.0637587608     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003339590
                  INT       -0.0003339590     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000115001
                  INT       -0.0000115001     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686207836
                  INT       -0.0686207836     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001919446
                  INT       -0.0001919446     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000485202
                  INT       -0.0000485202     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619757662
                  INT       -0.0619757662     RAT   1.0000000000
 IT   7  spin     DNS        0.0014574382
                  INT        0.0014574382     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002489046
                  INT       -0.0002489046     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200655407
 <SCF>:     TOTDOSEF    25.4167642941  TOTDOSEFX   25.4167642941

 <CHRDNS>:  TOTNOS       9.0200655407  DQ           0.0000655407
 <CHRDNS>:  TOTDOS      25.4167642941  TOTDOSX     25.4167642941


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00006554 els.
 E_F CORRECTION     -0.00000258
 NEW FERMI ENERGY    0.70186915


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0002  -0.00000  0.00000    -0.46 s      0.01
  p    1.2466   1.5300    0.0111  -0.0004   0.00014 -0.00001     0.00 ns     0.00
  d    1.3223   0.3134    0.0166   0.0003  -0.00028 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0169   2.9559    0.0321  -0.0002  -0.00019 -0.00000    -0.46 v+c   -0.45
 E_band         1.28333444 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.92 s      0.35
  p    1.9441   0.6502    0.0022  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1459   2.6154   -0.2125  -0.0048   0.01559 -0.00006     0.00 cor    0.35
  f    0.3566   0.0667    0.0034   0.0001   0.00000  0.00001   -0.00
 sum  18.5518   3.8945   -0.2062  -0.0052   0.01553 -0.00007    -0.94 v+c   -0.59
 E_band         2.24143643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.12 s      0.63
  p    1.7969   0.7175    0.0047  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7341   3.5966   -0.0456  -0.0094   0.00604  0.00012     0.07 cor    0.62
  f    0.3464   0.0635    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  15.9791   4.9842   -0.0368  -0.0099   0.00602  0.00011    -1.07 v+c   -0.44
 E_band         2.88521365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.92 s      0.24
  p    1.7421   0.7619    0.0056  -0.0003  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5752   4.5956    0.0404  -0.0074   0.00304  0.00006     0.05 cor    0.24
  f    0.3352   0.0606    0.0032   0.0001   0.00000  0.00001   -0.00
 sum  13.7535   6.0599    0.0500  -0.0078   0.00303  0.00005    -0.87 v+c   -0.63
 E_band         3.50657100 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.38 s      0.16
  p    1.3902   0.7389    0.0062  -0.0003  -0.00021 -0.00000     0.00 ns    -0.00
  d    9.9728   2.5882    0.0844  -0.0015  -0.00448 -0.00004    -0.00 cor    0.15
  f    0.2859   0.0697    0.0007  -0.0001  -0.00003 -0.00000    0.00
 sum  11.8344   3.9449    0.0941  -0.0020  -0.00473 -0.00004    -0.38 v+c   -0.23
 E_band         2.14758060 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0028  -0.0001  -0.00000  0.00000    -0.25 s     -0.01
  p    1.3433   0.7949    0.0069  -0.0003  -0.00021 -0.00000     0.00 ns     0.00
  d   15.7051   3.5846    0.1625   0.0004  -0.00603 -0.00014    -0.04 cor   -0.01
  f    0.2742   0.0667    0.0007  -0.0001  -0.00003 -0.00000    0.00
 sum  17.5137   5.0345    0.1729  -0.0001  -0.00627 -0.00014    -0.29 v+c   -0.30
 E_band         2.78733590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0029   0.0005  -0.00000 -0.00000     2.90 s     -5.61
  p    1.3428   0.8247    0.0068   0.0005  -0.00020 -0.00001    -0.01 ns     0.02
  d   22.8662   4.6088    0.4330   0.0567   0.01683 -0.00107    -0.66 cor   -5.58
  f    0.2630   0.0637    0.0007  -0.0000  -0.00003 -0.00000   -0.00
 sum  24.6705   6.1134    0.4434   0.0576   0.01659 -0.00108     2.23 v+c   -3.36
 E_band         3.44031794 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4168   9.0200             0.0080           -0.00027
 E_band         4.88221534 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955882354393548     
 <SCF>:   QEL    21.894521594281020     
 <SCF>:   QEL    22.984234356999504     
 <SCF>:   QEL    24.059856088180727     
 <SCF>:   QEL    21.944932807051007     
 <SCF>:   QEL    23.034534079518576     
 <SCF>:   QEL    24.113405094163259     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95588  -0.04412   0.00000    1  -0.01056   0.00740
       2   721  22  21.89452  -0.10548  -0.00000    1  -0.01056   0.00740
       3   721  23  22.98423  -0.01577   0.00000    1  -0.01056   0.00740
       4   721  24  24.05986   0.05986   0.00000    1  -0.01056   0.00740
       5   721  22  21.94493  -0.05507  -0.00000    2   0.01056  -0.00740
       6   721  23  23.03453   0.03453   0.00000    2   0.01056  -0.00740
       7   721  24  24.11341   0.11341  -0.00000    2   0.01056  -0.00740

     total energy       -3094.24295743

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751097
 *******************************************************************************

     rms-error for type  1:  V =  5.9815D-04     B =  1.1540D-04
     rms-error for type  2:  V =  4.2096D-03     B =  3.4355D-04
     rms-error for type  3:  V =  1.6395D-03     B =  5.8643D-04
     rms-error for type  4:  V =  7.9422D-04     B =  6.9130D-04
     rms-error for type  5:  V =  3.2238D-03     B =  5.9258D-05
     rms-error for type  6:  V =  2.9651D-03     B =  4.7093D-05
     rms-error for type  7:  V =  1.1961D-02     B =  1.3791D-04
     iter.  81     average:  V =  1.1961D-02     B =  6.9130D-04

     execution time for last iteration        13.239 sec


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


 *******************************************************************************
  81 ERR 0.120E-01 0.691E-03 EF  0.70187 -0.00000 D  25.417 M   0.0080  -0.0003
     ETOT      -3094.24295743    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386517     2     2    core     -
          Al     1  13   2  s  1/2      -6.750937     2     4    core     -
          Al     1  13   2  p  1/2      -3.993990
          Al     1  13   2  p  3/2      -3.961671     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612890     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123162     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679051
          Ti     2  22   2  p  3/2     -31.256049     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361398     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677823
          Ti     2  22   3  p  3/2      -1.629753     6    18    core     -

          V      3  23   1  s  1/2    -392.025130     2     2    core     -
          V      3  23   2  s  1/2     -42.980510     2     4    core     -
          V      3  23   2  p  1/2     -36.104868
          V      3  23   2  p  3/2     -35.584576     6    10    core     -
          V      3  23   3  s  1/2      -3.927893     2    12    core     -
          V      3  23   3  p  1/2      -2.071919
          V      3  23   3  p  3/2      -2.010511     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202064     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047901     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736071
          Cr     4  24   2  p  3/2     -40.102483     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487701     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457495
          Cr     4  24   3  p  3/2      -2.380799     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652164     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165295     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720868
          Ti     5  22   2  p  3/2     -31.297881     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395227     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709384
          Ti     5  22   3  p  3/2      -1.661090     6    18    core     -

          V      6  23   1  s  1/2    -392.059675     2     2    core     -
          V      6  23   2  s  1/2     -43.015735     2     4    core     -
          V      6  23   2  p  1/2     -36.139998
          V      6  23   2  p  3/2     -35.619709     6    10    core     -
          V      6  23   3  s  1/2      -3.957723     2    12    core     -
          V      6  23   3  p  1/2      -2.100235
          V      6  23   3  p  3/2      -2.038650     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222799     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067165     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755454
          Cr     7  24   2  p  3/2     -40.121855     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505047     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474040
          Cr     7  24   3  p  3/2      -2.397241     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38652188      -345271.035    -0.997
   1   1s1/2  1/2  -1   2    -109.38651291       345271.048     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75094244       -23335.488    -1.000
   1   2s1/2  1/2  -1   3      -6.75093232        23335.486     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96167755        -3543.494    -1.000
   1   2p3/2 -1/2  -2   3      -3.96167346        -1181.541    -0.333
   1   2p1/2 -1/2   1   5      -3.99398790        -6004.173     0.333
   1   2p3/2  1/2  -2   3      -3.96166936         1180.790     0.334
   1   2p1/2  1/2   1   3      -3.99399199         6004.923    -0.333
   1   2p3/2  3/2  -2   3      -3.96166527         3543.496     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    -355.61289185     -1761355.752    -0.992
   2   1s1/2  1/2  -1   2    -355.61288779      1761355.766     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12320008      -154129.987    -0.999
   2   2s1/2  1/2  -1   3     -38.12312444       154130.378     0.999
                                                      0.391    -0.000

   2   2p3/2 -3/2  -2  10     -31.25607939       -25846.524    -0.998
   2   2p3/2 -1/2  -2   3     -31.25605897        -8616.564    -0.333
   2   2p1/2 -1/2   1   5     -31.67904126       -45067.249     0.332
   2   2p3/2  1/2  -2   3     -31.25603856         8614.474     0.333
   2   2p1/2  1/2   1   3     -31.67906131        45069.272    -0.332
   2   2p3/2  3/2  -2   2     -31.25601815        25846.590     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36150855       -21216.318    -1.000
   2   3s1/2  1/2  -1   3      -3.36128772        21216.269     1.000
                                                     -0.050     0.000

   2   3p3/2 -3/2  -2  14      -1.62986274        -2965.142    -1.000
   2   3p3/2 -1/2  -2   4      -1.62978955         -992.194    -0.329
   2   3p1/2 -1/2   1   5      -1.67778636        -5181.213     0.329
   2   3p3/2  1/2  -2   3      -1.62971659          984.613     0.337
   2   3p1/2  1/2   1   3      -1.67785942         5188.805    -0.337
   2   3p3/2  3/2  -2   3      -1.62964384         2965.129     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.353
                                      (S)             0.356
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000186

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02513295     -2023733.071    -0.991
   3   1s1/2  1/2  -1   2    -392.02512776      2023733.102     0.991
                                                      0.030    -0.000

   3   2s1/2 -1/2  -1   7     -42.98058840      -180157.448    -0.998
   3   2s1/2  1/2  -1   3     -42.98043157       180158.282     0.998
                                                      0.834    -0.000

   3   2p3/2 -3/2  -2   9     -35.58463823       -30276.020    -0.998
   3   2p3/2 -1/2  -2   3     -35.58459652       -10094.065    -0.333
   3   2p1/2 -1/2   1   5     -36.10484734       -53011.503     0.332
   3   2p3/2  1/2  -2   3     -35.58455481        10089.997     0.333
   3   2p1/2  1/2   1   3     -36.10488822        53015.428    -0.332
   3   2p3/2  3/2  -2   2     -35.58451312        30276.161     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92809773       -25384.402    -1.000
   3   3s1/2  1/2  -1   3      -3.92768838        25384.179     1.000
                                                     -0.223     0.000

   3   3p3/2 -3/2  -2  14      -2.01071181        -3598.312    -1.000
   3   3p3/2 -1/2  -2   4      -2.01057707        -1206.119    -0.327
   3   3p1/2 -1/2   1   5      -2.07185255        -6313.807     0.327
   3   3p3/2  1/2  -2   3      -2.01044292         1192.865     0.339
   3   3p1/2  1/2   1   3      -2.07198703         6327.111    -0.339
   3   3p3/2  3/2  -2   3      -2.01030935         3598.260     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.638
                                      (S)             0.641
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000137

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20206620     -2312158.531    -0.990
   4   1s1/2  1/2  -1   2    -430.20206097      2312158.548     0.990
                                                      0.017    -0.000

   4   2s1/2 -1/2  -1   7     -48.04792713      -209108.232    -0.998
   4   2s1/2  1/2  -1   2     -48.04787454       209108.487     0.998
                                                      0.255    -0.000

   4   2p3/2 -3/2  -2   9     -40.10250427       -35186.309    -0.998
   4   2p3/2 -1/2  -2   4     -40.10248991       -11729.446    -0.333
   4   2p1/2 -1/2   1   5     -40.73606423       -61882.095     0.332
   4   2p3/2  1/2  -2   3     -40.10247556        11728.108     0.333
   4   2p1/2  1/2   1   3     -40.73607833        61883.389    -0.332
   4   2p3/2  3/2  -2   2     -40.10246120        35186.352     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48776708       -29938.257    -1.000
   4   3s1/2  1/2  -1   3      -4.48763408        29938.252     1.000
                                                     -0.006    -0.000

   4   3p3/2 -3/2  -2  13      -2.38086533        -4283.967    -1.000
   4   3p3/2 -1/2  -2   4      -2.38082080        -1430.090    -0.332
   4   3p1/2 -1/2   1   5      -2.45747323        -7559.476     0.331
   4   3p3/2  1/2  -2   3      -2.38077631         1425.899     0.335
   4   3p1/2  1/2   1   3      -2.45751773         7563.667    -0.335
   4   3p3/2  3/2  -2   3      -2.38073187         4283.967     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000029

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65216550     -1761353.385    -0.992
   5   1s1/2  1/2  -1   2    -355.65216221      1761353.398     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531061      -154128.431    -0.999
   5   2s1/2  1/2  -1   2     -38.16528013       154128.580     0.999
                                                      0.149    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789333       -25845.764    -0.998
   5   2p3/2 -1/2  -2   4     -31.29788487        -8615.692    -0.333
   5   2p1/2 -1/2   1   5     -31.72086350       -45066.448     0.332
   5   2p3/2  1/2  -2   3     -31.29787642         8614.826     0.333
   5   2p1/2  1/2   1   3     -31.72087182        45067.288    -0.332
   5   2p3/2  3/2  -2   2     -31.29786796        25845.789     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39527257       -21263.499    -1.000
   5   3s1/2  1/2  -1   3      -3.39518241        21263.492     1.000
                                                     -0.007     0.000

   5   3p3/2 -3/2  -2  15      -1.66113495        -2976.135    -1.000
   5   3p3/2 -1/2  -2   4      -1.66110470         -993.617    -0.332
   5   3p1/2 -1/2   1   5      -1.70936892        -5202.200     0.331
   5   3p3/2  1/2  -2   3      -1.66107450          990.482     0.335
   5   3p1/2  1/2   1   3      -1.70939913         5205.333    -0.335
   5   3p3/2  3/2  -2   3      -1.66104433         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.154
                                      (S)             0.155
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000083

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05967657     -2023733.660    -0.991
   6   1s1/2  1/2  -1   2    -392.05967368      2023733.666     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573113      -180158.126    -0.998
   6   2s1/2  1/2  -1   2     -43.01573804       180158.071     0.998
                                                     -0.054     0.000

   6   2p3/2 -3/2  -2   9     -35.61970718       -30275.955    -0.998
   6   2p3/2 -1/2  -2   3     -35.61970862       -10091.913    -0.333
   6   2p1/2 -1/2   1   5     -36.13999892       -53013.268     0.332
   6   2p3/2  1/2  -2   6     -35.61971006        10092.054     0.333
   6   2p1/2  1/2   1   2     -36.13999753        53013.138    -0.332
   6   2p3/2  3/2  -2   2     -35.61971150        30275.946     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95771557       -25419.136    -1.000
   6   3s1/2  1/2  -1   3      -3.95773120        25419.175     1.000
                                                      0.040    -0.000

   6   3p3/2 -3/2  -2  14      -2.03864309        -3606.822    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864762        -1202.052    -0.333
   6   3p1/2 -1/2   1   5      -2.10023706        -6335.271     0.333
   6   3p3/2  1/2  -2   3      -2.03865215         1202.500     0.333
   6   3p1/2  1/2   1   3      -2.10023246         6334.811    -0.333
   6   3p3/2  3/2  -2   3      -2.03865668         3606.834     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:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22279534     -2312162.781    -0.990
   7   1s1/2  1/2  -1   2    -430.22280304      2312162.499     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06630998      -209115.023    -0.998
   7   2s1/2  1/2  -1   3     -48.06801930       209105.504     0.998
                                                     -9.518     0.000

   7   2p3/2 -3/2  -2   9     -40.12118560       -35187.636    -0.998
   7   2p3/2 -1/2  -2   3     -40.12163127       -11708.230    -0.334
   7   2p1/2 -1/2   1   5     -40.75567292       -61903.525     0.333
   7   2p3/2  1/2  -2   3     -40.12207755        11749.787     0.331
   7   2p1/2  1/2   1   3     -40.75523652        61863.600    -0.330
   7   2p3/2  3/2  -2   3     -40.12252445        35186.028     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50304748       -29953.192    -1.000
   7   3s1/2  1/2  -1   3      -4.50704738        29957.383     1.000
                                                      4.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.39529826        -4288.103    -1.000
   7   3p3/2 -1/2  -2   4      -2.39655026        -1372.927    -0.377
   7   3p1/2 -1/2   1   5      -2.47473376        -7626.428     0.377
   7   3p3/2  1/2  -2   4      -2.39784389         1495.150     0.287
   7   3p1/2  1/2   1   4      -2.47343410         7503.258    -0.287
   7   3p3/2  3/2  -2   3      -2.39918359         4289.051     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.586
                                      (S)            -5.610
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000363


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362500867
                  INT       -0.0362500867     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000457485
                  INT       -0.0000457485     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035815
                  INT        0.0000035815     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037640989
                  INT       -0.0037640989     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009070647
                  INT       -0.0009070647     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000118358
                  INT       -0.0000118358     RAT   1.0000000000
 IT   3  charge   DNS        0.0111332765
                  INT        0.0111332765     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012141263
                  INT       -0.0012141263     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000182040
                  INT        0.0000182040     RAT   1.0000000000
 IT   4  charge   DNS        0.0115347502
                  INT        0.0115347502     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010382597
                  INT       -0.0010382597     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000064052
                  INT        0.0000064052     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637613893
                  INT       -0.0637613893     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003309004
                  INT       -0.0003309004     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000115465
                  INT       -0.0000115465     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686134837
                  INT       -0.0686134837     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001856563
                  INT       -0.0001856563     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000486802
                  INT       -0.0000486802     RAT   1.0000000000
 IT   7  charge   DNS       -0.0618920972
                  INT       -0.0618920972     RAT   1.0000000000
 IT   7  spin     DNS        0.0014724749
                  INT        0.0014724749     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002490052
                  INT       -0.0002490052     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0202018283
 <SCF>:     TOTDOSEF    25.4268640071  TOTDOSEFX   25.4268640071

 <CHRDNS>:  TOTNOS       9.0202018283  DQ           0.0002018283
 <CHRDNS>:  TOTDOS      25.4268640071  TOTDOSX     25.4268640071


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00020183 els.
 E_F CORRECTION     -0.00000794
 NEW FERMI ENERGY    0.70186122


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0002  -0.00000  0.00000    -0.46 s      0.01
  p    1.2472   1.5300    0.0112  -0.0004   0.00014 -0.00001     0.00 ns     0.00
  d    1.3229   0.3134    0.0166   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3657   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0182   2.9559    0.0322  -0.0002  -0.00019 -0.00000    -0.46 v+c   -0.45
 E_band         1.28331877 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.36
  p    1.9447   0.6501    0.0023  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1428   2.6147   -0.2122  -0.0048   0.01559 -0.00006     0.00 cor    0.35
  f    0.3567   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5494   3.8938   -0.2057  -0.0052   0.01553 -0.00007    -0.94 v+c   -0.59
 E_band         2.24097422 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.13 s      0.64
  p    1.7976   0.7175    0.0048  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7363   3.5960   -0.0446  -0.0095   0.00599  0.00012     0.07 cor    0.64
  f    0.3465   0.0635    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  15.9821   4.9836   -0.0356  -0.0100   0.00596  0.00011    -1.07 v+c   -0.44
 E_band         2.88480314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.27
  p    1.7428   0.7618    0.0058  -0.0003  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5797   4.5951    0.0416  -0.0076   0.00298  0.00006     0.06 cor    0.27
  f    0.3353   0.0606    0.0033   0.0001   0.00000  0.00001   -0.00
 sum  13.7588   6.0593    0.0514  -0.0080   0.00297  0.00006    -0.88 v+c   -0.62
 E_band         3.50620875 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1856   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.38 s      0.16
  p    1.3908   0.7388    0.0063  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9764   2.5880    0.0850  -0.0015  -0.00448 -0.00004    -0.00 cor    0.15
  f    0.2859   0.0697    0.0008  -0.0001  -0.00003 -0.00000    0.00
 sum  11.8387   3.9447    0.0948  -0.0020  -0.00473 -0.00004    -0.38 v+c   -0.22
 E_band         2.14741713 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1912   0.5884    0.0028  -0.0001  -0.00000  0.00000    -0.24 s     -0.01
  p    1.3439   0.7949    0.0070  -0.0003  -0.00021 -0.00000     0.00 ns     0.00
  d   15.7104   3.5843    0.1630   0.0004  -0.00600 -0.00014    -0.04 cor   -0.01
  f    0.2743   0.0666    0.0007  -0.0001  -0.00003 -0.00000    0.00
 sum  17.5198   5.0342    0.1736  -0.0000  -0.00624 -0.00014    -0.28 v+c   -0.29
 E_band         2.78714530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1986   0.6162    0.0029   0.0005  -0.00000 -0.00000     2.91 s     -5.61
  p    1.3433   0.8247    0.0069   0.0005  -0.00020 -0.00001    -0.01 ns     0.02
  d   22.8810   4.6111    0.4328   0.0567   0.01708 -0.00107    -0.66 cor   -5.59
  f    0.2631   0.0637    0.0007  -0.0000  -0.00003 -0.00000   -0.00
 sum  24.6860   6.1158    0.4433   0.0577   0.01685 -0.00108     2.23 v+c   -3.35
 E_band         3.44165554 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4269   9.0200             0.0079           -0.00027
 E_band         4.88218836 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955866417106824     
 <SCF>:   QEL    21.893802727186653     
 <SCF>:   QEL    22.983597040569425     
 <SCF>:   QEL    24.059274121701673     
 <SCF>:   QEL    21.944652312635142     
 <SCF>:   QEL    23.034199749209080     
 <SCF>:   QEL    24.115774187005488     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95587  -0.04413   0.00000    1  -0.01087   0.00762
       2   721  22  21.89380  -0.10620   0.00000    1  -0.01087   0.00762
       3   721  23  22.98360  -0.01640  -0.00000    1  -0.01087   0.00762
       4   721  24  24.05927   0.05927   0.00000    1  -0.01087   0.00762
       5   721  22  21.94465  -0.05535  -0.00000    2   0.01087  -0.00762
       6   721  23  23.03420   0.03420   0.00000    2   0.01087  -0.00762
       7   721  24  24.11577   0.11577   0.00000    2   0.01087  -0.00762

     total energy       -3094.24295776

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751094
 *******************************************************************************

     rms-error for type  1:  V =  2.4040D-03     B =  1.1415D-04
     rms-error for type  2:  V =  1.0303D-03     B =  3.3453D-04
     rms-error for type  3:  V =  2.6872D-03     B =  5.7458D-04
     rms-error for type  4:  V =  2.9924D-03     B =  6.8167D-04
     rms-error for type  5:  V =  3.6788D-03     B =  5.6167D-05
     rms-error for type  6:  V =  4.6357D-03     B =  5.1507D-05
     rms-error for type  7:  V =  1.4598D-02     B =  1.4109D-04
     iter.  82     average:  V =  1.4598D-02     B =  6.8167D-04

     execution time for last iteration        13.237 sec


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


 *******************************************************************************
  82 ERR 0.146E-01 0.682E-03 EF  0.70186 -0.00001 D  25.427 M   0.0079  -0.0003
     ETOT      -3094.24295776    SCF - cycle not converged  -  continue
 *******************************************************************************



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

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

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

          table of detected bound states  (ignoring exchange splitting)

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

          Al     1  13   1  s  1/2    -109.386512     2     2    core     -
          Al     1  13   2  s  1/2      -6.750933     2     4    core     -
          Al     1  13   2  p  1/2      -3.993986
          Al     1  13   2  p  3/2      -3.961667     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612901     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123169     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679059
          Ti     2  22   2  p  3/2     -31.256056     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361402     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677827
          Ti     2  22   3  p  3/2      -1.629757     6    18    core     -

          V      3  23   1  s  1/2    -392.025148     2     2    core     -
          V      3  23   2  s  1/2     -42.980524     2     4    core     -
          V      3  23   2  p  1/2     -36.104882
          V      3  23   2  p  3/2     -35.584590     6    10    core     -
          V      3  23   3  s  1/2      -3.927902     2    12    core     -
          V      3  23   3  p  1/2      -2.071928
          V      3  23   3  p  3/2      -2.010520     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202084     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047916     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736087
          Cr     4  24   2  p  3/2     -40.102499     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487711     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652174     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395236     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709392
          Ti     5  22   3  p  3/2      -1.661098     6    18    core     -

          V      6  23   1  s  1/2    -392.059689     2     2    core     -
          V      6  23   2  s  1/2     -43.015748     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957734     2    12    core     -
          V      6  23   3  p  1/2      -2.100246
          V      6  23   3  p  3/2      -2.038661     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222743     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067105     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755395
          Cr     7  24   2  p  3/2     -40.121796     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505000     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473994
          Cr     7  24   3  p  3/2      -2.397195     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38651666      -345271.035    -0.997
   1   1s1/2  1/2  -1   2    -109.38650775       345271.047     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093809       -23335.488    -1.000
   1   2s1/2  1/2  -1   3      -6.75092802        23335.486     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96167314        -3543.494    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166907        -1181.539    -0.333
   1   2p1/2 -1/2   1   5      -3.99398353        -6004.175     0.333
   1   2p3/2  1/2  -2   3      -3.96166499         1180.792     0.334
   1   2p1/2  1/2   1   3      -3.99398760         6004.920    -0.333
   1   2p3/2  3/2  -2   3      -3.96166092         3543.496     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    -355.61290275     -1761355.757    -0.992
   2   1s1/2  1/2  -1   2    -355.61289871      1761355.771     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12320734      -154129.993    -0.999
   2   2s1/2  1/2  -1   3     -38.12313126       154130.387     0.999
                                                      0.394    -0.000

   2   2p3/2 -3/2  -2  10     -31.25608703       -25846.526    -0.998
   2   2p3/2 -1/2  -2   3     -31.25606650        -8616.571    -0.333
   2   2p1/2 -1/2   1   5     -31.67904870       -45067.246     0.332
   2   2p3/2  1/2  -2   3     -31.25604597         8614.469     0.333
   2   2p1/2  1/2   1   3     -31.67906886        45069.281    -0.332
   2   2p3/2  3/2  -2   2     -31.25602544        25846.592     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36151323       -21216.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36129105        21216.274     1.000
                                                     -0.050     0.000

   2   3p3/2 -3/2  -2  14      -1.62986725        -2965.143    -1.000
   2   3p3/2 -1/2  -2   4      -1.62979361         -992.218    -0.329
   2   3p1/2 -1/2   1   5      -1.67778999        -5181.191     0.329
   2   3p3/2  1/2  -2   3      -1.62972019          984.590     0.337
   2   3p1/2  1/2   1   3      -1.67786350         5188.830    -0.337
   2   3p3/2  3/2  -2   3      -1.62964700         2965.130     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:  0.00000187

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02515101     -2023733.077    -0.991
   3   1s1/2  1/2  -1   2    -392.02514584      2023733.107     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060313      -180157.453    -0.998
   3   2s1/2  1/2  -1   3     -42.98044467       180158.296     0.998
                                                      0.843    -0.000

   3   2p3/2 -3/2  -2   9     -35.58465327       -30276.021    -0.998
   3   2p3/2 -1/2  -2   3     -35.58461113       -10094.086    -0.332
   3   2p1/2 -1/2   1   5     -36.10486158       -53011.487     0.332
   3   2p3/2  1/2  -2   3     -35.58456900        10089.977     0.333
   3   2p1/2  1/2   1   3     -36.10490288        53015.452    -0.332
   3   2p3/2  3/2  -2   2     -35.58452688        30276.164     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92810914       -25384.414    -1.000
   3   3s1/2  1/2  -1   3      -3.92769553        25384.188     1.000
                                                     -0.226     0.000

   3   3p3/2 -3/2  -2  14      -2.01072287        -3598.315    -1.000
   3   3p3/2 -1/2  -2   4      -2.01058672        -1206.190    -0.327
   3   3p1/2 -1/2   1   5      -2.07186088        -6313.741     0.327
   3   3p3/2  1/2  -2   3      -2.01045118         1192.799     0.339
   3   3p1/2  1/2   1   3      -2.07199676         6327.183    -0.339
   3   3p3/2  3/2  -2   3      -2.01031624         3598.262     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.644
                                      (S)             0.648
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000138

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20208691     -2312158.539    -0.990
   4   1s1/2  1/2  -1   2    -430.20208168      2312158.557     0.990
                                                      0.018    -0.000

   4   2s1/2 -1/2  -1   7     -48.04794416      -209108.234    -0.998
   4   2s1/2  1/2  -1   2     -48.04788793       209108.509     0.998
                                                      0.275    -0.000

   4   2p3/2 -3/2  -2   9     -40.10252154       -35186.310    -0.998
   4   2p3/2 -1/2  -2   4     -40.10250624       -11729.491    -0.333
   4   2p1/2 -1/2   1   5     -40.73607967       -61882.057     0.332
   4   2p3/2  1/2  -2   3     -40.10249093        11728.065     0.333
   4   2p1/2  1/2   1   3     -40.73609469        61883.436    -0.332
   4   2p3/2  3/2  -2   2     -40.10247563        35186.357     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48778169       -29938.274    -1.000
   4   3s1/2  1/2  -1   3      -4.48764022        29938.258     1.000
                                                     -0.015     0.000

   4   3p3/2 -3/2  -2  13      -2.38087953        -4283.971    -1.000
   4   3p3/2 -1/2  -2   4      -2.38083225        -1430.221    -0.332
   4   3p1/2 -1/2   1   5      -2.45748200        -7559.350     0.331
   4   3p3/2  1/2  -2   3      -2.38078502         1425.771     0.335
   4   3p1/2  1/2   1   3      -2.45752925         7563.801    -0.335
   4   3p3/2  3/2  -2   3      -2.38073786         4283.968     1.000
                                                     -0.001     0.000

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


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000030

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65217551     -1761353.386    -0.992
   5   1s1/2  1/2  -1   2    -355.65217223      1761353.399     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531970      -154128.432    -0.999
   5   2s1/2  1/2  -1   2     -38.16528929       154128.582     0.999
                                                      0.149    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790252       -25845.764    -0.998
   5   2p3/2 -1/2  -2   4     -31.29789408        -8615.691    -0.333
   5   2p1/2 -1/2   1   5     -31.72087274       -45066.449     0.332
   5   2p3/2  1/2  -2   3     -31.29788565         8614.827     0.333
   5   2p1/2  1/2   1   3     -31.72088104        45067.288    -0.332
   5   2p3/2  3/2  -2   2     -31.29787721        25845.789     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528055       -21263.503    -1.000
   5   3s1/2  1/2  -1   3      -3.39519058        21263.496     1.000
                                                     -0.007     0.000

   5   3p3/2 -3/2  -2  15      -1.66114274        -2976.136    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111256         -993.614    -0.332
   5   3p1/2 -1/2   1   5      -1.70937686        -5202.205     0.331
   5   3p3/2  1/2  -2   3      -1.66108242          990.486     0.335
   5   3p1/2  1/2   1   3      -1.70940701         5205.331    -0.335
   5   3p3/2  3/2  -2   3      -1.66105231         2976.137     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.154
                                      (S)             0.155
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000083

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05969083     -2023733.662    -0.991
   6   1s1/2  1/2  -1   2    -392.05968796      2023733.668     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574402      -180158.129    -0.998
   6   2s1/2  1/2  -1   2     -43.01575106       180158.074     0.998
                                                     -0.055     0.000

   6   2p3/2 -3/2  -2   9     -35.61972023       -30275.956    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972171       -10091.912    -0.333
   6   2p1/2 -1/2   1   5     -36.14001206       -53013.271     0.332
   6   2p3/2  1/2  -2   6     -35.61972319        10092.056     0.333
   6   2p1/2  1/2   1   2     -36.14001064        53013.137    -0.332
   6   2p3/2  3/2  -2   2     -35.61972467        30275.946     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772647       -25419.142    -1.000
   6   3s1/2  1/2  -1   3      -3.95774245        25419.182     1.000
                                                      0.040    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865375        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865840        -1202.047    -0.333
   6   3p1/2 -1/2   1   5      -2.10024798        -6335.280     0.333
   6   3p3/2  1/2  -2   3      -2.03866304         1202.507     0.333
   6   3p1/2  1/2   1   3      -2.10024327         6334.808    -0.333
   6   3p3/2  3/2  -2   3      -2.03866769         3606.836     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:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22273892     -2312162.788    -0.990
   7   1s1/2  1/2  -1   2    -430.22274663      2312162.506     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06625053      -209115.021    -0.998
   7   2s1/2  1/2  -1   3     -48.06796004       209105.502     0.998
                                                     -9.519     0.000

   7   2p3/2 -3/2  -2   9     -40.12112633       -35187.636    -0.998
   7   2p3/2 -1/2  -2   3     -40.12157205       -11708.228    -0.334
   7   2p1/2 -1/2   1   5     -40.75561376       -61903.528     0.333
   7   2p3/2  1/2  -2   3     -40.12201838        11749.790     0.331
   7   2p1/2  1/2   1   3     -40.75517731        61863.598    -0.330
   7   2p3/2  3/2  -2   3     -40.12246533        35186.028     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50299948       -29953.142    -1.000
   7   3s1/2  1/2  -1   3      -4.50699993        29957.332     1.000
                                                      4.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.39525169        -4288.092    -1.000
   7   3p3/2 -1/2  -2   4      -2.39650386        -1372.916    -0.377
   7   3p1/2 -1/2   1   5      -2.47468736        -7626.416     0.377
   7   3p3/2  1/2  -2   4      -2.39779768         1495.156     0.287
   7   3p1/2  1/2   1   4      -2.47338752         7503.228    -0.287
   7   3p3/2  3/2  -2   3      -2.39913758         4289.040     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.587
                                      (S)            -5.611
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000363


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

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


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

 IT   1  charge   DNS       -0.0362469104
                  INT       -0.0362469104     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000457538
                  INT       -0.0000457538     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035777
                  INT        0.0000035777     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037431626
                  INT       -0.0037431626     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009074455
                  INT       -0.0009074455     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000118307
                  INT       -0.0000118307     RAT   1.0000000000
 IT   3  charge   DNS        0.0111693011
                  INT        0.0111693011     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012148968
                  INT       -0.0012148968     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000181871
                  INT        0.0000181871     RAT   1.0000000000
 IT   4  charge   DNS        0.0115677984
                  INT        0.0115677984     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010378630
                  INT       -0.0010378630     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000062932
                  INT        0.0000062932     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637484072
                  INT       -0.0637484072     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003306079
                  INT       -0.0003306079     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000114565
                  INT       -0.0000114565     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686019000
                  INT       -0.0686019000     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001847536
                  INT       -0.0001847536     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000486031
                  INT       -0.0000486031     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619262288
                  INT       -0.0619262288     RAT   1.0000000000
 IT   7  spin     DNS        0.0014713138
                  INT        0.0014713138     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002489151
                  INT       -0.0002489151     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199202302
 <SCF>:     TOTDOSEF    25.4218010053  TOTDOSEFX   25.4218010053

 <CHRDNS>:  TOTNOS       9.0199202302  DQ          -0.0000797698
 <CHRDNS>:  TOTDOS      25.4218010053  TOTDOSX     25.4218010053


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

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00007977 els.
 E_F CORRECTION      0.00000314
 NEW FERMI ENERGY    0.70186435


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0002  -0.00000  0.00000    -0.46 s      0.01
  p    1.2470   1.5300    0.0112  -0.0004   0.00014 -0.00001     0.00 ns     0.00
  d    1.3224   0.3134    0.0166   0.0003  -0.00028 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0174   2.9559    0.0322  -0.0002  -0.00019 -0.00000    -0.46 v+c   -0.45
 E_band         1.28332202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.36
  p    1.9450   0.6502    0.0024  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1504   2.6149   -0.2124  -0.0048   0.01558 -0.00006     0.00 cor    0.36
  f    0.3566   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5572   3.8940   -0.2059  -0.0052   0.01552 -0.00007    -0.94 v+c   -0.58
 E_band         2.24111123 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.13 s      0.65
  p    1.7977   0.7175    0.0049  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7391   3.5963   -0.0445  -0.0095   0.00596  0.00012     0.07 cor    0.64
  f    0.3464   0.0635    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  15.9849   4.9839   -0.0355  -0.0100   0.00593  0.00011    -1.08 v+c   -0.43
 E_band         2.88501705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.28
  p    1.7429   0.7618    0.0058  -0.0003  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5792   4.5954    0.0419  -0.0077   0.00294  0.00006     0.06 cor    0.28
  f    0.3352   0.0606    0.0033   0.0001   0.00000  0.00001   -0.00
 sum  13.7583   6.0596    0.0518  -0.0081   0.00293  0.00006    -0.89 v+c   -0.61
 E_band         3.50642432 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.37 s      0.16
  p    1.3908   0.7388    0.0064  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.0852  -0.0015  -0.00449 -0.00004    -0.00 cor    0.15
  f    0.2859   0.0697    0.0008  -0.0001  -0.00003 -0.00000    0.00
 sum  11.8364   3.9448    0.0950  -0.0019  -0.00474 -0.00004    -0.37 v+c   -0.22
 E_band         2.14750178 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0028  -0.0001  -0.00000  0.00000    -0.24 s     -0.01
  p    1.3439   0.7949    0.0070  -0.0003  -0.00021 -0.00000     0.00 ns     0.00
  d   15.7062   3.5845    0.1632   0.0004  -0.00603 -0.00014    -0.04 cor   -0.01
  f    0.2743   0.0666    0.0007  -0.0001  -0.00003 -0.00000    0.00
 sum  17.5154   5.0345    0.1738   0.0000  -0.00627 -0.00014    -0.28 v+c   -0.29
 E_band         2.78728647 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0029   0.0005  -0.00000 -0.00000     2.91 s     -5.61
  p    1.3433   0.8247    0.0069   0.0005  -0.00020 -0.00001    -0.01 ns     0.02
  d   22.8687   4.6098    0.4330   0.0568   0.01696 -0.00107    -0.66 cor   -5.59
  f    0.2631   0.0637    0.0007  -0.0000  -0.00003 -0.00000   -0.00
 sum  24.6736   6.1144    0.4436   0.0577   0.01673 -0.00108     2.24 v+c   -3.35
 E_band         3.44087655 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4218   9.0200             0.0079           -0.00027
 E_band         4.88219884 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955860409610462     
 <SCF>:   QEL    21.894003397711341     
 <SCF>:   QEL    22.983934001850411     
 <SCF>:   QEL    24.059636577539422     
 <SCF>:   QEL    21.944800454219514     
 <SCF>:   QEL    23.034452666870706     
 <SCF>:   QEL    24.114402920065366     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


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

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95586  -0.04414  -0.00000    1  -0.01070   0.00750
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01070   0.00750
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01070   0.00750
       4   721  24  24.05964   0.05964   0.00000    1  -0.01070   0.00750
       5   721  22  21.94480  -0.05520   0.00000    2   0.01070  -0.00750
       6   721  23  23.03445   0.03445  -0.00000    2   0.01070  -0.00750
       7   721  24  24.11440   0.11440  -0.00000    2   0.01070  -0.00750

     total energy       -3094.24295754

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  5.9296D-04     B =  1.1322D-04
     rms-error for type  2:  V =  4.4742D-04     B =  3.2944D-04
     rms-error for type  3:  V =  4.6514D-04     B =  5.6865D-04
     rms-error for type  4:  V =  4.2860D-04     B =  6.7712D-04
     rms-error for type  5:  V =  1.1677D-04     B =  5.5162D-05
     rms-error for type  6:  V =  4.0020D-04     B =  5.3046D-05
     rms-error for type  7:  V =  8.8055D-04     B =  1.4257D-04
     iter.  83     average:  V =  8.8055D-04     B =  6.7712D-04

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  83 ERR 0.881E-03 0.677E-03 EF  0.70186  0.00000 D  25.422 M   0.0079  -0.0003
     ETOT      -3094.24295754    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386507     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993982
          Al     1  13   2  p  3/2      -3.961664     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612914     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123174     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679065
          Ti     2  22   2  p  3/2     -31.256062     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361403     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677828
          Ti     2  22   3  p  3/2      -1.629758     6    18    core     -

          V      3  23   1  s  1/2    -392.025162     2     2    core     -
          V      3  23   2  s  1/2     -42.980529     2     4    core     -
          V      3  23   2  p  1/2     -36.104889
          V      3  23   2  p  3/2     -35.584597     6    10    core     -
          V      3  23   3  s  1/2      -3.927904     2    12    core     -
          V      3  23   3  p  1/2      -2.071930
          V      3  23   3  p  3/2      -2.010521     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202098     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047919     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736091
          Cr     4  24   2  p  3/2     -40.102502     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380808     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652178     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165307     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395238     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709394
          Ti     5  22   3  p  3/2      -1.661100     6    18    core     -

          V      6  23   1  s  1/2    -392.059691     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957734     2    12    core     -
          V      6  23   3  p  1/2      -2.100246
          V      6  23   3  p  3/2      -2.038661     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222759     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067112     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755403
          Cr     7  24   2  p  3/2     -40.121803     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505002     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473996
          Cr     7  24   3  p  3/2      -2.397197     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38651161      -345271.034    -0.997
   1   1s1/2  1/2  -1   2    -109.38650280       345271.046     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093483       -23335.486    -1.000
   1   2s1/2  1/2  -1   3      -6.75092489        23335.484     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96166973        -3543.494    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166571        -1181.534    -0.333
   1   2p1/2 -1/2   1   5      -3.99398023        -6004.179     0.333
   1   2p3/2  1/2  -2   3      -3.96166170         1180.797     0.334
   1   2p1/2  1/2   1   3      -3.99398424         6004.915    -0.333
   1   2p3/2  3/2  -2   3      -3.96165768         3543.495     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    -355.61291561     -1761355.768    -0.992
   2   1s1/2  1/2  -1   2    -355.61291159      1761355.782     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321287      -154130.004    -0.999
   2   2s1/2  1/2  -1   3     -38.12313584       154130.404     0.999
                                                      0.399    -0.000

   2   2p3/2 -3/2  -2  10     -31.25609329       -25846.528    -0.998
   2   2p3/2 -1/2  -2   3     -31.25607251        -8616.585    -0.333
   2   2p1/2 -1/2   1   5     -31.67905453       -45067.240     0.332
   2   2p3/2  1/2  -2   3     -31.25605174         8614.457     0.333
   2   2p1/2  1/2   1   3     -31.67907494        45069.298    -0.332
   2   2p3/2  3/2  -2   2     -31.25603096        25846.596     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36151603       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36129094        21216.276     1.000
                                                     -0.050     0.000

   2   3p3/2 -3/2  -2  14      -1.62987004        -2965.143    -1.000
   2   3p3/2 -1/2  -2   4      -1.62979544         -992.269    -0.329
   2   3p1/2 -1/2   1   5      -1.67779088        -5181.141     0.329
   2   3p3/2  1/2  -2   3      -1.62972106          984.541     0.337
   2   3p1/2  1/2   1   3      -1.67786534         5188.880    -0.337
   2   3p3/2  3/2  -2   3      -1.62964691         2965.130     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:  0.00000190

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02516459     -2023733.088    -0.991
   3   1s1/2  1/2  -1   2    -392.02515945      2023733.119     0.991
                                                      0.031    -0.000

   3   2s1/2 -1/2  -1   7     -42.98061044      -180157.458    -0.998
   3   2s1/2  1/2  -1   3     -42.98044844       180158.321     0.998
                                                      0.863    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466109       -30276.023    -0.998
   3   2p3/2 -1/2  -2   3     -35.58461803       -10094.133    -0.332
   3   2p1/2 -1/2   1   5     -36.10486763       -53011.450     0.332
   3   2p3/2  1/2  -2   3     -35.58457497        10089.933     0.333
   3   2p1/2  1/2   1   3     -36.10490983        53015.501    -0.332
   3   2p3/2  3/2  -2   2     -35.58453193        30276.169     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92811515       -25384.420    -1.000
   3   3s1/2  1/2  -1   3      -3.92769232        25384.187     1.000
                                                     -0.233     0.000

   3   3p3/2 -3/2  -2  14      -2.01072878        -3598.316    -1.000
   3   3p3/2 -1/2  -2   4      -2.01058961        -1206.341    -0.327
   3   3p1/2 -1/2   1   5      -2.07186082        -6313.590     0.327
   3   3p3/2  1/2  -2   3      -2.01045107         1192.653     0.339
   3   3p1/2  1/2   1   3      -2.07199971         6327.330    -0.339
   3   3p3/2  3/2  -2   3      -2.01031315         3598.262     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.658
                                      (S)             0.661
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000141

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20210028     -2312158.555    -0.990
   4   1s1/2  1/2  -1   2    -430.20209504      2312158.574     0.990
                                                      0.019    -0.000

   4   2s1/2 -1/2  -1   7     -48.04795074      -209108.231    -0.998
   4   2s1/2  1/2  -1   2     -48.04788662       209108.551     0.998
                                                      0.320    -0.000

   4   2p3/2 -3/2  -2   9     -40.10252842       -35186.311    -0.998
   4   2p3/2 -1/2  -2   4     -40.10251106       -11729.588    -0.333
   4   2p1/2 -1/2   1   5     -40.73608256       -61881.973     0.332
   4   2p3/2  1/2  -2   3     -40.10249370        11727.971     0.333
   4   2p1/2  1/2   1   3     -40.73609959        61883.536    -0.332
   4   2p3/2  3/2  -2   2     -40.10247634        35186.365     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48779041       -29938.281    -1.000
   4   3s1/2  1/2  -1   3      -4.48763055        29938.245     1.000
                                                     -0.036     0.000

   4   3p3/2 -3/2  -2  13      -2.38088811        -4283.972    -1.000
   4   3p3/2 -1/2  -2   4      -2.38083488        -1430.502    -0.331
   4   3p1/2 -1/2   1   5      -2.45747871        -7559.065     0.331
   4   3p3/2  1/2  -2   3      -2.38078172         1425.493     0.335
   4   3p1/2  1/2   1   3      -2.45753192         7564.080    -0.335
   4   3p3/2  3/2  -2   3      -2.38072864         4283.965     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.301
                                      (S)             0.303
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000032

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65217945     -1761353.389    -0.992
   5   1s1/2  1/2  -1   2    -355.65217619      1761353.402     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532196      -154128.435    -0.999
   5   2s1/2  1/2  -1   2     -38.16529172       154128.583     0.999
                                                      0.148    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790494       -25845.765    -0.998
   5   2p3/2 -1/2  -2   4     -31.29789655        -8615.689    -0.333
   5   2p1/2 -1/2   1   5     -31.72087525       -45066.452     0.332
   5   2p3/2  1/2  -2   3     -31.29788816         8614.829     0.333
   5   2p1/2  1/2   1   3     -31.72088351        45067.287    -0.332
   5   2p3/2  3/2  -2   2     -31.29787977        25845.790     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528242       -21263.504    -1.000
   5   3s1/2  1/2  -1   3      -3.39519288        21263.498     1.000
                                                     -0.007     0.000

   5   3p3/2 -3/2  -2  15      -1.66114452        -2976.137    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111448         -993.607    -0.332
   5   3p1/2 -1/2   1   5      -1.70937893        -5202.213     0.331
   5   3p3/2  1/2  -2   3      -1.66108448          990.493     0.335
   5   3p1/2  1/2   1   3      -1.70940893         5205.325    -0.335
   5   3p3/2  3/2  -2   3      -1.66105451         2976.137     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.153
                                      (S)             0.155
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000082

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05969268     -2023733.666    -0.991
   6   1s1/2  1/2  -1   2    -392.05968984      2023733.672     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574351      -180158.132    -0.998
   6   2s1/2  1/2  -1   2     -43.01575086       180158.076     0.998
                                                     -0.056     0.000

   6   2p3/2 -3/2  -2   9     -35.61971995       -30275.957    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972151       -10091.908    -0.333
   6   2p1/2 -1/2   1   5     -36.14001196       -53013.277     0.332
   6   2p3/2  1/2  -2   2     -35.61972308        10092.060     0.333
   6   2p1/2  1/2   1   2     -36.14001046        53013.135    -0.332
   6   2p3/2  3/2  -2   2     -35.61972464        30275.947     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772597       -25419.141    -1.000
   6   3s1/2  1/2  -1   3      -3.95774273        25419.181     1.000
                                                      0.040    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865325        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865816        -1202.034    -0.333
   6   3p1/2 -1/2   1   5      -2.10024800        -6335.292     0.333
   6   3p3/2  1/2  -2   3      -2.03866306         1202.519     0.333
   6   3p1/2  1/2   1   3      -2.10024303         6334.795    -0.333
   6   3p3/2  3/2  -2   3      -2.03866797         3606.836     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.009
                                      (S)            -0.009
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22275535     -2312162.803    -0.990
   7   1s1/2  1/2  -1   2    -430.22276307      2312162.521     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06625687      -209115.041    -0.998
   7   2s1/2  1/2  -1   3     -48.06796681       209105.519     0.998
                                                     -9.521     0.000

   7   2p3/2 -3/2  -2   9     -40.12113380       -35187.641    -0.998
   7   2p3/2 -1/2  -2   3     -40.12157964       -11708.224    -0.334
   7   2p1/2 -1/2   1   5     -40.75562156       -61903.541     0.333
   7   2p3/2  1/2  -2   3     -40.12202608        11749.796     0.331
   7   2p1/2  1/2   1   3     -40.75518499        61863.601    -0.330
   7   2p3/2  3/2  -2   3     -40.12247314        35186.033     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50300134       -29953.143    -1.000
   7   3s1/2  1/2  -1   3      -4.50700301        29957.333     1.000
                                                      4.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.39525356        -4288.092    -1.000
   7   3p3/2 -1/2  -2   4      -2.39650612        -1372.900    -0.377
   7   3p1/2 -1/2   1   5      -2.47469009        -7626.433     0.377
   7   3p3/2  1/2  -2   4      -2.39780034         1495.178     0.287
   7   3p1/2  1/2   1   4      -2.47338983         7503.206    -0.287
   7   3p3/2  3/2  -2   3      -2.39914068         4289.040     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.590
                                      (S)            -5.614
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000363


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362484883
                  INT       -0.0362484883     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000450501
                  INT       -0.0000450501     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035790
                  INT        0.0000035790     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037416903
                  INT       -0.0037416903     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009109537
                  INT       -0.0009109537     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000115252
                  INT       -0.0000115252     RAT   1.0000000000
 IT   3  charge   DNS        0.0111633427
                  INT        0.0111633427     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012165588
                  INT       -0.0012165588     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000182734
                  INT        0.0000182734     RAT   1.0000000000
 IT   4  charge   DNS        0.0115592718
                  INT        0.0115592718     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010363401
                  INT       -0.0010363401     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000061646
                  INT        0.0000061646     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637536316
                  INT       -0.0637536316     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003282221
                  INT       -0.0003282221     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000114473
                  INT       -0.0000114473     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686088706
                  INT       -0.0686088706     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001796236
                  INT       -0.0001796236     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000487113
                  INT       -0.0000487113     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619309110
                  INT       -0.0619309110     RAT   1.0000000000
 IT   7  spin     DNS        0.0014806274
                  INT        0.0014806274     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002491015
                  INT       -0.0002491015     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200145570
 <SCF>:     TOTDOSEF    25.4216011059  TOTDOSEFX   25.4216011059

 <CHRDNS>:  TOTNOS       9.0200145570  DQ           0.0000145570
 <CHRDNS>:  TOTDOS      25.4216011059  TOTDOSX     25.4216011059


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001456 els.
 E_F CORRECTION     -0.00000057
 NEW FERMI ENERGY    0.70186378


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0002  -0.00000  0.00000    -0.45 s      0.01
  p    1.2470   1.5300    0.0112  -0.0004   0.00014 -0.00001     0.00 ns     0.00
  d    1.3225   0.3134    0.0167   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0174   2.9558    0.0323  -0.0002  -0.00019 -0.00000    -0.46 v+c   -0.45
 E_band         1.28331775 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.36
  p    1.9447   0.6502    0.0025  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1480   2.6149   -0.2122  -0.0049   0.01557 -0.00006     0.00 cor    0.36
  f    0.3566   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5546   3.8940   -0.2055  -0.0052   0.01551 -0.00007    -0.94 v+c   -0.58
 E_band         2.24111516 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.14 s      0.66
  p    1.7975   0.7175    0.0050  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7372   3.5964   -0.0436  -0.0096   0.00590  0.00012     0.07 cor    0.66
  f    0.3464   0.0635    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  15.9827   4.9839   -0.0345  -0.0101   0.00587  0.00012    -1.08 v+c   -0.42
 E_band         2.88501926 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.94 s      0.30
  p    1.7427   0.7618    0.0059  -0.0003  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5782   4.5954    0.0430  -0.0079   0.00288  0.00006     0.06 cor    0.30
  f    0.3352   0.0606    0.0033   0.0001   0.00000  0.00001   -0.00
 sum  13.7571   6.0596    0.0530  -0.0083   0.00287  0.00006    -0.90 v+c   -0.59
 E_band         3.50640799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.37 s      0.15
  p    1.3907   0.7388    0.0065  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9744   2.5881    0.0857  -0.0014  -0.00451 -0.00004    -0.00 cor    0.15
  f    0.2859   0.0697    0.0008  -0.0001  -0.00003 -0.00000    0.00
 sum  11.8364   3.9448    0.0956  -0.0019  -0.00475 -0.00004    -0.37 v+c   -0.22
 E_band         2.14750649 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0028  -0.0001  -0.00000  0.00000    -0.24 s     -0.01
  p    1.3437   0.7949    0.0071  -0.0003  -0.00021 -0.00000     0.00 ns     0.00
  d   15.7068   3.5845    0.1638   0.0005  -0.00603 -0.00014    -0.04 cor   -0.01
  f    0.2743   0.0666    0.0007  -0.0001  -0.00003 -0.00000    0.00
 sum  17.5160   5.0344    0.1745   0.0000  -0.00627 -0.00014    -0.28 v+c   -0.29
 E_band         2.78727107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0030   0.0005  -0.00000 -0.00000     2.92 s     -5.61
  p    1.3432   0.8247    0.0070   0.0005  -0.00021 -0.00001    -0.01 ns     0.02
  d   22.8706   4.6098    0.4333   0.0568   0.01703 -0.00107    -0.66 cor   -5.59
  f    0.2631   0.0637    0.0007  -0.0000  -0.00003 -0.00000   -0.00
 sum  24.6754   6.1145    0.4440   0.0578   0.01680 -0.00108     2.24 v+c   -3.35
 E_band         3.44090266 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4216   9.0200             0.0079           -0.00027
 E_band         4.88219625 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955848819823419     
 <SCF>:   QEL    21.894014239725649     
 <SCF>:   QEL    22.983944647171288     
 <SCF>:   QEL    24.059615286991605     
 <SCF>:   QEL    21.944810815878473     
 <SCF>:   QEL    23.034428201607906     
 <SCF>:   QEL    24.114454571985263     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95585  -0.04415  -0.00000    1  -0.01071   0.00751
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01071   0.00751
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01071   0.00751
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01071   0.00751
       5   721  22  21.94481  -0.05519  -0.00000    2   0.01071  -0.00751
       6   721  23  23.03443   0.03443   0.00000    2   0.01071  -0.00751
       7   721  24  24.11445   0.11445   0.00000    2   0.01071  -0.00751

     total energy       -3094.24295760

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  5.3144D-04     B =  1.1175D-04
     rms-error for type  2:  V =  2.1623D-04     B =  3.2030D-04
     rms-error for type  3:  V =  2.3469D-04     B =  5.5680D-04
     rms-error for type  4:  V =  5.5579D-04     B =  6.6765D-04
     rms-error for type  5:  V =  1.0432D-04     B =  5.2797D-05
     rms-error for type  6:  V =  9.7985D-05     B =  5.7129D-05
     rms-error for type  7:  V =  3.2137D-04     B =  1.4593D-04
     iter.  84     average:  V =  5.5579D-04     B =  6.6765D-04

     execution time for last iteration        13.243 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  84 ERR 0.556E-03 0.668E-03 EF  0.70186 -0.00000 D  25.422 M   0.0079  -0.0003
     ETOT      -3094.24295760    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386502     2     2    core     -
          Al     1  13   2  s  1/2      -6.750926     2     4    core     -
          Al     1  13   2  p  1/2      -3.993979
          Al     1  13   2  p  3/2      -3.961660     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612928     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123179     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679070
          Ti     2  22   2  p  3/2     -31.256068     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677828
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025176     2     2    core     -
          V      3  23   2  s  1/2     -42.980534     2     4    core     -
          V      3  23   2  p  1/2     -36.104894
          V      3  23   2  p  3/2     -35.584602     6    10    core     -
          V      3  23   3  s  1/2      -3.927904     2    12    core     -
          V      3  23   3  p  1/2      -2.071930
          V      3  23   3  p  3/2      -2.010521     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202116     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047924     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736098
          Cr     4  24   2  p  3/2     -40.102509     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487711     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652181     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165308     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297894     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395239     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709395
          Ti     5  22   3  p  3/2      -1.661101     6    18    core     -

          V      6  23   1  s  1/2    -392.059696     2     2    core     -
          V      6  23   2  s  1/2     -43.015749     2     4    core     -
          V      6  23   2  p  1/2     -36.140014
          V      6  23   2  p  3/2     -35.619725     6    10    core     -
          V      6  23   3  s  1/2      -3.957736     2    12    core     -
          V      6  23   3  p  1/2      -2.100247
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222776     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067117     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755409
          Cr     7  24   2  p  3/2     -40.121810     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473997
          Cr     7  24   3  p  3/2      -2.397198     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38650604      -345271.033    -0.997
   1   1s1/2  1/2  -1   2    -109.38649737       345271.045     0.997
                                                      0.012    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093135       -23335.485    -1.000
   1   2s1/2  1/2  -1   3      -6.75092157        23335.483     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96166609        -3543.494    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166214        -1181.527    -0.333
   1   2p1/2 -1/2   1   5      -3.99397671        -6004.185     0.333
   1   2p3/2  1/2  -2   3      -3.96165818         1180.803     0.334
   1   2p1/2  1/2   1   3      -3.99398066         6004.908    -0.333
   1   2p3/2  3/2  -2   2      -3.96165423         3543.495     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    -355.61292955     -1761355.781    -0.992
   2   1s1/2  1/2  -1   2    -355.61292556      1761355.796     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321789      -154130.018    -0.999
   2   2s1/2  1/2  -1   3     -38.12313963       154130.424     0.999
                                                      0.406    -0.000

   2   2p3/2 -3/2  -2  10     -31.25609920       -25846.532    -0.998
   2   2p3/2 -1/2  -2   3     -31.25607810        -8616.602    -0.333
   2   2p1/2 -1/2   1   5     -31.67905988       -45067.231     0.332
   2   2p3/2  1/2  -2   3     -31.25605700         8614.442     0.333
   2   2p1/2  1/2   1   3     -31.67908059        45069.321    -0.332
   2   2p3/2  3/2  -2   2     -31.25603591        25846.601     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36151801       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36128921        21216.276     1.000
                                                     -0.050     0.000

   2   3p3/2 -3/2  -2  14      -1.62987207        -2965.143    -1.000
   2   3p3/2 -1/2  -2   4      -1.62979623         -992.334    -0.329
   2   3p1/2 -1/2   1   5      -1.67779045        -5181.076     0.329
   2   3p3/2  1/2  -2   3      -1.62972062          984.478     0.337
   2   3p1/2  1/2   1   3      -1.67786616         5188.943    -0.337
   2   3p3/2  3/2  -2   3      -1.62964525         2965.130     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.367
                                      (S)             0.370
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000193

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02517896     -2023733.102    -0.991
   3   1s1/2  1/2  -1   2    -392.02517386      2023733.134     0.991
                                                      0.032    -0.000

   3   2s1/2 -1/2  -1   7     -42.98061727      -180157.463    -0.998
   3   2s1/2  1/2  -1   3     -42.98045072       180158.352     0.998
                                                      0.888    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466850       -30276.025    -0.998
   3   2p3/2 -1/2  -2   3     -35.58462425       -10094.192    -0.332
   3   2p1/2 -1/2   1   5     -36.10487276       -53011.401     0.332
   3   2p3/2  1/2  -2   3     -35.58458002        10089.877     0.333
   3   2p1/2  1/2   1   3     -36.10491613        53015.564    -0.332
   3   2p3/2  3/2  -2   2     -35.58453578        30276.176     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92812093       -25384.426    -1.000
   3   3s1/2  1/2  -1   3      -3.92768625        25384.184     1.000
                                                     -0.241     0.000

   3   3p3/2 -3/2  -2  14      -2.01073448        -3598.317    -1.000
   3   3p3/2 -1/2  -2   4      -2.01059142        -1206.535    -0.327
   3   3p1/2 -1/2   1   5      -2.07185885        -6313.395     0.327
   3   3p3/2  1/2  -2   3      -2.01044903         1192.467     0.339
   3   3p1/2  1/2   1   3      -2.07200161         6327.518    -0.339
   3   3p3/2  3/2  -2   3      -2.01030729         3598.261     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.675
                                      (S)             0.679
  *********************************************************


          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    -430.20211884     -2312158.575    -0.990
   4   1s1/2  1/2  -1   2    -430.20211358      2312158.596     0.990
                                                      0.021    -0.000

   4   2s1/2 -1/2  -1   7     -48.04796109      -209108.226    -0.998
   4   2s1/2  1/2  -1   2     -48.04788680       209108.603     0.998
                                                      0.377    -0.000

   4   2p3/2 -3/2  -2   9     -40.10253911       -35186.312    -0.998
   4   2p3/2 -1/2  -2   4     -40.10251910       -11729.714    -0.333
   4   2p1/2 -1/2   1   5     -40.73608809       -61881.865     0.332
   4   2p3/2  1/2  -2   3     -40.10249908        11727.849     0.333
   4   2p1/2  1/2   1   3     -40.73610772        61883.664    -0.332
   4   2p3/2  3/2  -2   2     -40.10247907        35186.376     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48780317       -29938.293    -1.000
   4   3s1/2  1/2  -1   3      -4.48761961        29938.229     1.000
                                                     -0.063     0.000

   4   3p3/2 -3/2  -2  13      -2.38090065        -4283.975    -1.000
   4   3p3/2 -1/2  -2   4      -2.38083974        -1430.865    -0.331
   4   3p1/2 -1/2   1   5      -2.45747593        -7558.698     0.331
   4   3p3/2  1/2  -2   3      -2.38077893         1425.134     0.335
   4   3p1/2  1/2   1   3      -2.45753684         7564.441    -0.335
   4   3p3/2  3/2  -2   3      -2.38071821         4283.962     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.333
                                      (S)             0.334
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000034

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218294     -1761353.393    -0.992
   5   1s1/2  1/2  -1   2    -355.65217971      1761353.405     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532344      -154128.437    -0.999
   5   2s1/2  1/2  -1   2     -38.16529342       154128.585     0.999
                                                      0.147    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790660       -25845.766    -0.998
   5   2p3/2 -1/2  -2   4     -31.29789827        -8615.686    -0.333
   5   2p1/2 -1/2   1   5     -31.72087705       -45066.457     0.332
   5   2p3/2  1/2  -2   3     -31.29788994         8614.833     0.333
   5   2p1/2  1/2   1   3     -31.72088525        45067.285    -0.332
   5   2p3/2  3/2  -2   2     -31.29788162        25845.790     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528373       -21263.505    -1.000
   5   3s1/2  1/2  -1   3      -3.39519479        21263.499     1.000
                                                     -0.006     0.000

   5   3p3/2 -3/2  -2  15      -1.66114577        -2976.137    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111592         -993.597    -0.332
   5   3p1/2 -1/2   1   5      -1.70938056        -5202.223     0.331
   5   3p3/2  1/2  -2   3      -1.66108611          990.503     0.335
   5   3p1/2  1/2   1   3      -1.70941038         5205.316    -0.335
   5   3p3/2  3/2  -2   3      -1.66105633         2976.138     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.153
                                      (S)             0.154
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000082

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05969751     -2023733.671    -0.991
   6   1s1/2  1/2  -1   2    -392.05969472      2023733.677     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574535      -180158.137    -0.998
   6   2s1/2  1/2  -1   2     -43.01575314       180158.079     0.998
                                                     -0.058     0.000

   6   2p3/2 -3/2  -2   9     -35.61972209       -30275.958    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972377       -10091.902    -0.333
   6   2p1/2 -1/2   1   5     -36.14001436       -53013.284     0.332
   6   2p3/2  1/2  -2   2     -35.61972546        10092.066     0.333
   6   2p1/2  1/2   1   2     -36.14001274        53013.131    -0.332
   6   2p3/2  3/2  -2   2     -35.61972714        30275.948     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772736       -25419.141    -1.000
   6   3s1/2  1/2  -1   3      -3.95774527        25419.181     1.000
                                                      0.040    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865461        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865989        -1202.015    -0.333
   6   3p1/2 -1/2   1   5      -2.10025012        -6335.311     0.333
   6   3p3/2  1/2  -2   3      -2.03866517         1202.538     0.333
   6   3p1/2  1/2   1   3      -2.10024476         6334.776    -0.333
   6   3p3/2  3/2  -2   3      -2.03867046         3606.836     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.011
                                      (S)            -0.011
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000009

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22277222     -2312162.822    -0.990
   7   1s1/2  1/2  -1   2    -430.22277997      2312162.540     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06626134      -209115.066    -0.998
   7   2s1/2  1/2  -1   3     -48.06797194       209105.541     0.998
                                                     -9.525     0.000

   7   2p3/2 -3/2  -2   9     -40.12113968       -35187.646    -0.998
   7   2p3/2 -1/2  -2   3     -40.12158569       -11708.218    -0.334
   7   2p1/2 -1/2   1   5     -40.75562789       -61903.558     0.333
   7   2p3/2  1/2  -2   3     -40.12203231        11749.806     0.331
   7   2p1/2  1/2   1   3     -40.75519116        61863.602    -0.330
   7   2p3/2  3/2  -2   3     -40.12247954        35186.038     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50300095       -29953.141    -1.000
   7   3s1/2  1/2  -1   3      -4.50700444        29957.331     1.000
                                                      4.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.39525326        -4288.092    -1.000
   7   3p3/2 -1/2  -2   4      -2.39650639        -1372.875    -0.377
   7   3p1/2 -1/2   1   5      -2.47469105        -7626.457     0.377
   7   3p3/2  1/2  -2   4      -2.39780122         1495.211     0.287
   7   3p1/2  1/2   1   4      -2.47339018         7503.173    -0.287
   7   3p3/2  3/2  -2   3      -2.39914222         4289.040     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.593
                                      (S)            -5.618
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000363


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362483922
                  INT       -0.0362483922     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000442332
                  INT       -0.0000442332     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035789
                  INT        0.0000035789     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037414876
                  INT       -0.0037414876     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009150573
                  INT       -0.0009150573     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000111778
                  INT       -0.0000111778     RAT   1.0000000000
 IT   3  charge   DNS        0.0111632050
                  INT        0.0111632050     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012188345
                  INT       -0.0012188345     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000183786
                  INT        0.0000183786     RAT   1.0000000000
 IT   4  charge   DNS        0.0115587591
                  INT        0.0115587591     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010345935
                  INT       -0.0010345935     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000059933
                  INT        0.0000059933     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637537595
                  INT       -0.0637537595     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003254049
                  INT       -0.0003254049     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000114143
                  INT       -0.0000114143     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686088726
                  INT       -0.0686088726     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001734355
                  INT       -0.0001734355     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000488184
                  INT       -0.0000488184     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619310133
                  INT       -0.0619310133     RAT   1.0000000000
 IT   7  spin     DNS        0.0014916550
                  INT        0.0014916550     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002492764
                  INT       -0.0002492764     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200162442
 <SCF>:     TOTDOSEF    25.4215733543  TOTDOSEFX   25.4215733543

 <CHRDNS>:  TOTNOS       9.0200162442  DQ           0.0000162442
 <CHRDNS>:  TOTDOS      25.4215733543  TOTDOSX     25.4215733543


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001624 els.
 E_F CORRECTION     -0.00000064
 NEW FERMI ENERGY    0.70186314


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0002  -0.00000  0.00000    -0.45 s      0.01
  p    1.2470   1.5300    0.0113  -0.0004   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0167   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0174   2.9558    0.0325  -0.0002  -0.00019 -0.00000    -0.46 v+c   -0.45
 E_band         1.28331344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.37
  p    1.9447   0.6502    0.0027  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1480   2.6149   -0.2121  -0.0049   0.01556 -0.00006     0.00 cor    0.37
  f    0.3566   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5545   3.8940   -0.2052  -0.0053   0.01549 -0.00007    -0.94 v+c   -0.57
 E_band         2.24110956 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1017   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.15 s      0.68
  p    1.7975   0.7175    0.0052  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7371   3.5963   -0.0427  -0.0097   0.00582  0.00012     0.07 cor    0.68
  f    0.3464   0.0635    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  15.9827   4.9839   -0.0333  -0.0102   0.00579  0.00012    -1.09 v+c   -0.41
 E_band         2.88500832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.96 s      0.33
  p    1.7427   0.7618    0.0061  -0.0004  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5781   4.5954    0.0443  -0.0081   0.00280  0.00007     0.06 cor    0.33
  f    0.3352   0.0606    0.0033   0.0001   0.00000  0.00001   -0.00
 sum  13.7570   6.0596    0.0545  -0.0085   0.00279  0.00006    -0.91 v+c   -0.58
 E_band         3.50640861 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.37 s      0.15
  p    1.3907   0.7388    0.0066  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9744   2.5881    0.0863  -0.0014  -0.00452 -0.00004    -0.00 cor    0.15
  f    0.2859   0.0697    0.0008  -0.0001  -0.00003 -0.00000    0.00
 sum  11.8365   3.9448    0.0965  -0.0019  -0.00477 -0.00004    -0.37 v+c   -0.21
 E_band         2.14750731 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0028  -0.0001  -0.00000  0.00000    -0.23 s     -0.01
  p    1.3437   0.7949    0.0073  -0.0003  -0.00021 -0.00000     0.00 ns     0.00
  d   15.7069   3.5845    0.1646   0.0005  -0.00604 -0.00014    -0.04 cor   -0.01
  f    0.2743   0.0666    0.0007  -0.0001  -0.00003 -0.00000    0.00
 sum  17.5161   5.0344    0.1754   0.0001  -0.00628 -0.00014    -0.27 v+c   -0.28
 E_band         2.78727995 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0030   0.0005  -0.00000 -0.00000     2.93 s     -5.62
  p    1.3432   0.8247    0.0071   0.0005  -0.00021 -0.00001    -0.01 ns     0.02
  d   22.8705   4.6098    0.4336   0.0569   0.01711 -0.00107    -0.66 cor   -5.59
  f    0.2631   0.0637    0.0007  -0.0000  -0.00003 -0.00000   -0.00
 sum  24.6753   6.1145    0.4444   0.0579   0.01687 -0.00108     2.25 v+c   -3.34
 E_band         3.44089701 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4216   9.0200             0.0078           -0.00027
 E_band         4.88219372 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955836394843665     
 <SCF>:   QEL    21.894008662585609     
 <SCF>:   QEL    22.983931025703285     
 <SCF>:   QEL    24.059625849109615     
 <SCF>:   QEL    21.944814097901741     
 <SCF>:   QEL    23.034446624282690     
 <SCF>:   QEL    24.114450317984701     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95584  -0.04416  -0.00000    1  -0.01072   0.00751
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01072   0.00751
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01072   0.00751
       4   721  24  24.05963   0.05963   0.00000    1  -0.01072   0.00751
       5   721  22  21.94481  -0.05519   0.00000    2   0.01072  -0.00751
       6   721  23  23.03445   0.03445  -0.00000    2   0.01072  -0.00751
       7   721  24  24.11445   0.11445  -0.00000    2   0.01072  -0.00751

     total energy       -3094.24295755

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  4.2432D-04     B =  1.0982D-04
     rms-error for type  2:  V =  2.0506D-04     B =  3.0860D-04
     rms-error for type  3:  V =  3.1063D-04     B =  5.4172D-04
     rms-error for type  4:  V =  3.4724D-04     B =  6.5550D-04
     rms-error for type  5:  V =  8.1643D-05     B =  5.0176D-05
     rms-error for type  6:  V =  1.5846D-04     B =  6.2469D-05
     rms-error for type  7:  V =  4.2303D-04     B =  1.5034D-04
     iter.  85     average:  V =  4.2432D-04     B =  6.5550D-04

     execution time for last iteration        13.245 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  85 ERR 0.424E-03 0.655E-03 EF  0.70186 -0.00000 D  25.422 M   0.0078  -0.0003
     ETOT      -3094.24295755    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386492     2     2    core     -
          Al     1  13   2  s  1/2      -6.750921     2     4    core     -
          Al     1  13   2  p  1/2      -3.993973
          Al     1  13   2  p  3/2      -3.961654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612954     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123187     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679081
          Ti     2  22   2  p  3/2     -31.256078     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025205     2     2    core     -
          V      3  23   2  s  1/2     -42.980544     2     4    core     -
          V      3  23   2  p  1/2     -36.104907
          V      3  23   2  p  3/2     -35.584614     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202149     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047932     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736109
          Cr     4  24   2  p  3/2     -40.102520     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652188     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165311     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720884
          Ti     5  22   2  p  3/2     -31.297897     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661104     6    18    core     -

          V      6  23   1  s  1/2    -392.059702     2     2    core     -
          V      6  23   2  s  1/2     -43.015751     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619726     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222807     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067125     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755420
          Cr     7  24   2  p  3/2     -40.121821     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505004     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38649670      -345271.032    -0.997
   1   1s1/2  1/2  -1   2    -109.38648828       345271.043     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092568       -23335.483    -1.000
   1   2s1/2  1/2  -1   3      -6.75091621        23335.481     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96166012        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165630        -1181.515    -0.333
   1   2p1/2 -1/2   1   5      -3.99397099        -6004.195     0.333
   1   2p3/2  1/2  -2   3      -3.96165247         1180.814     0.334
   1   2p1/2  1/2   1   3      -3.99397481         6004.895    -0.333
   1   2p3/2  3/2  -2   2      -3.96164865         3543.494     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.009
                                      (S)             0.009
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61295553     -1761355.805    -0.992
   2   1s1/2  1/2  -1   2    -355.61295161      1761355.820     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322760      -154130.041    -0.999
   2   2s1/2  1/2  -1   3     -38.12314704       154130.461     0.999
                                                      0.419    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611052       -25846.538    -0.998
   2   2p3/2 -1/2  -2   3     -31.25608882        -8616.635    -0.333
   2   2p1/2 -1/2   1   5     -31.67907014       -45067.214     0.332
   2   2p3/2  1/2  -2   3     -31.25606713         8614.414     0.333
   2   2p1/2  1/2   1   3     -31.67909144        45069.363    -0.332
   2   2p3/2  3/2  -2   2     -31.25604544        25846.609     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36152211       -21216.330    -1.000
   2   3s1/2  1/2  -1   3      -3.36128629        21216.279     1.000
                                                     -0.051     0.000

   2   3p3/2 -3/2  -2  14      -1.62987624        -2965.144    -1.000
   2   3p3/2 -1/2  -2   4      -1.62979805         -992.457    -0.329
   2   3p1/2 -1/2   1   5      -1.67778998        -5180.955     0.329
   2   3p3/2  1/2  -2   3      -1.62972011          984.359     0.338
   2   3p1/2  1/2   1   3      -1.67786801         5189.063    -0.337
   2   3p3/2  3/2  -2   3      -1.62964243         2965.131     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.380
                                      (S)             0.383
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000200

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02520723     -2023733.128    -0.991
   3   1s1/2  1/2  -1   2    -392.02520221      2023733.161     0.991
                                                      0.033    -0.000

   3   2s1/2 -1/2  -1   7     -42.98063187      -180157.473    -0.998
   3   2s1/2  1/2  -1   3     -42.98045669       180158.410     0.998
                                                      0.937    -0.000

   3   2p3/2 -3/2  -2   9     -35.58468415       -30276.029    -0.998
   3   2p3/2 -1/2  -2   3     -35.58463765       -10094.304    -0.332
   3   2p1/2 -1/2   1   5     -36.10488409       -53011.310     0.332
   3   2p3/2  1/2  -2   3     -35.58459117        10089.770     0.333
   3   2p1/2  1/2   1   3     -36.10492966        53015.683    -0.332
   3   2p3/2  3/2  -2   2     -35.58454469        30276.188     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92813340       -25384.438    -1.000
   3   3s1/2  1/2  -1   3      -3.92767627        25384.181     1.000
                                                     -0.257     0.000

   3   3p3/2 -3/2  -2  14      -2.01074676        -3598.320    -1.000
   3   3p3/2 -1/2  -2   4      -2.01059632        -1206.904    -0.327
   3   3p1/2 -1/2   1   5      -2.07185658        -6313.026     0.327
   3   3p3/2  1/2  -2   3      -2.01044662         1192.113     0.340
   3   3p1/2  1/2   1   3      -2.07200667         6327.875    -0.340
   3   3p3/2  3/2  -2   3      -2.01029764         3598.260     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.708
                                      (S)             0.712
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000151

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20215142     -2312158.612    -0.990
   4   1s1/2  1/2  -1   2    -430.20214614      2312158.636     0.990
                                                      0.024    -0.000

   4   2s1/2 -1/2  -1   7     -48.04797905      -209108.216    -0.998
   4   2s1/2  1/2  -1   3     -48.04788539       209108.701     0.998
                                                      0.486    -0.000

   4   2p3/2 -3/2  -2   9     -40.10255759       -35186.314    -0.998
   4   2p3/2 -1/2  -2   3     -40.10253253       -11729.952    -0.333
   4   2p1/2 -1/2   1   5     -40.73609676       -61881.658     0.331
   4   2p3/2  1/2  -2   3     -40.10250748        11727.618     0.333
   4   2p1/2  1/2   1   3     -40.73612132        61883.909    -0.332
   4   2p3/2  3/2  -2   2     -40.10248242        35186.396     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48782618       -29938.315    -1.000
   4   3s1/2  1/2  -1   3      -4.48759749        29938.200     1.000
                                                     -0.115     0.000

   4   3p3/2 -3/2  -2  13      -2.38092323        -4283.980    -1.000
   4   3p3/2 -1/2  -2   4      -2.38084769        -1431.557    -0.331
   4   3p1/2 -1/2   1   5      -2.45746936        -7557.998     0.330
   4   3p3/2  1/2  -2   3      -2.38077231         1424.452     0.336
   4   3p1/2  1/2   1   3      -2.45754492         7565.128    -0.336
   4   3p3/2  3/2  -2   3      -2.38069707         4283.955     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.393
                                      (S)             0.395
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000039

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218912     -1761353.399    -0.992
   5   1s1/2  1/2  -1   2    -355.65218594      1761353.412     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532591      -154128.442    -0.999
   5   2s1/2  1/2  -1   2     -38.16529635       154128.588     0.999
                                                      0.145    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790941       -25845.767    -0.998
   5   2p3/2 -1/2  -2   4     -31.29790121        -8615.680    -0.333
   5   2p1/2 -1/2   1   5     -31.72088014       -45066.465     0.332
   5   2p3/2  1/2  -2   3     -31.29789301         8614.840     0.333
   5   2p1/2  1/2   1   3     -31.72088821        45067.280    -0.332
   5   2p3/2  3/2  -2   2     -31.29788481        25845.791     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528605       -21263.506    -1.000
   5   3s1/2  1/2  -1   3      -3.39519832        21263.500     1.000
                                                     -0.006     0.000

   5   3p3/2 -3/2  -2  15      -1.66114798        -2976.138    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111853         -993.577    -0.332
   5   3p1/2 -1/2   1   5      -1.70938357        -5202.245     0.331
   5   3p3/2  1/2  -2   3      -1.66108910          990.523     0.335
   5   3p1/2  1/2   1   3      -1.70941299         5205.296    -0.335
   5   3p3/2  3/2  -2   3      -1.66105972         2976.138     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.151
                                      (S)             0.152
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000082

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05970385     -2023733.680    -0.991
   6   1s1/2  1/2  -1   2    -392.05970113      2023733.686     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574621      -180158.146    -0.998
   6   2s1/2  1/2  -1   2     -43.01575491       180158.083     0.998
                                                     -0.063     0.000

   6   2p3/2 -3/2  -2   9     -35.61972350       -30275.960    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972543       -10091.891    -0.333
   6   2p1/2 -1/2   1   5     -36.14001630       -53013.299     0.332
   6   2p3/2  1/2  -2   2     -35.61972737        10092.079     0.333
   6   2p1/2  1/2   1   2     -36.14001443        53013.122    -0.332
   6   2p3/2  3/2  -2   2     -35.61972930        30275.949     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772794       -25419.139    -1.000
   6   3s1/2  1/2  -1   3      -3.95774823        25419.180     1.000
                                                      0.041    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865519        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866126        -1201.976    -0.333
   6   3p1/2 -1/2   1   5      -2.10025227        -6335.350     0.333
   6   3p3/2  1/2  -2   3      -2.03866733         1202.577     0.333
   6   3p1/2  1/2   1   3      -2.10024613         6334.737    -0.333
   6   3p3/2  3/2  -2   3      -2.03867340         3606.836     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000008

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22280313     -2312162.856    -0.990
   7   1s1/2  1/2  -1   2    -430.22281092      2312162.574     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06626947      -209115.111    -0.998
   7   2s1/2  1/2  -1   3     -48.06798149       209105.578     0.998
                                                     -9.533     0.000

   7   2p3/2 -3/2  -2   9     -40.12115039       -35187.657    -0.998
   7   2p3/2 -1/2  -2   3     -40.12159677       -11708.204    -0.334
   7   2p1/2 -1/2   1   5     -40.75563955       -61903.592     0.333
   7   2p3/2  1/2  -2   3     -40.12204377        11749.827     0.331
   7   2p1/2  1/2   1   3     -40.75520245        61863.603    -0.330
   7   2p3/2  3/2  -2   3     -40.12249138        35186.047     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50300008       -29953.137    -1.000
   7   3s1/2  1/2  -1   3      -4.50700742        29957.327     1.000
                                                      4.190    -0.000

   7   3p3/2 -3/2  -2  14      -2.39525257        -4288.091    -1.000
   7   3p3/2 -1/2  -2   4      -2.39650690        -1372.823    -0.377
   7   3p1/2 -1/2   1   5      -2.47469301        -7626.508     0.377
   7   3p3/2  1/2  -2   4      -2.39780302         1495.281     0.287
   7   3p1/2  1/2   1   4      -2.47339086         7503.102    -0.287
   7   3p3/2  3/2  -2   3      -2.39914539         4289.039     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.601
                                      (S)            -5.625
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000364


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362483081
                  INT       -0.0362483081     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000426925
                  INT       -0.0000426925     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035792
                  INT        0.0000035792     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037407077
                  INT       -0.0037407077     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009229633
                  INT       -0.0009229633     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000105199
                  INT       -0.0000105199     RAT   1.0000000000
 IT   3  charge   DNS        0.0111630657
                  INT        0.0111630657     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012233282
                  INT       -0.0012233282     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000185815
                  INT        0.0000185815     RAT   1.0000000000
 IT   4  charge   DNS        0.0115579633
                  INT        0.0115579633     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010314451
                  INT       -0.0010314451     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000056691
                  INT        0.0000056691     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637540811
                  INT       -0.0637540811     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003201095
                  INT       -0.0003201095     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000113534
                  INT       -0.0000113534     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686093763
                  INT       -0.0686093763     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001617142
                  INT       -0.0001617142     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000490309
                  INT       -0.0000490309     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619313318
                  INT       -0.0619313318     RAT   1.0000000000
 IT   7  spin     DNS        0.0015127443
                  INT        0.0015127443     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002496402
                  INT       -0.0002496402     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200236252
 <SCF>:     TOTDOSEF    25.4213995682  TOTDOSEFX   25.4213995682

 <CHRDNS>:  TOTNOS       9.0200236252  DQ           0.0000236252
 <CHRDNS>:  TOTDOS      25.4213995682  TOTDOSX     25.4213995682


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002363 els.
 E_F CORRECTION     -0.00000093
 NEW FERMI ENERGY    0.70186221


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0002  -0.00000  0.00000    -0.45 s      0.01
  p    1.2470   1.5300    0.0114  -0.0004   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0168   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0036   0.0002  -0.00004  0.00000   -0.00
 sum   3.0174   2.9558    0.0327  -0.0001  -0.00019 -0.00000    -0.45 v+c   -0.44
 E_band         1.28330676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.38
  p    1.9447   0.6502    0.0031  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1478   2.6149   -0.2119  -0.0050   0.01554 -0.00006     0.00 cor    0.38
  f    0.3566   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5543   3.8940   -0.2045  -0.0053   0.01547 -0.00006    -0.94 v+c   -0.56
 E_band         2.24110530 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.16 s      0.71
  p    1.7975   0.7175    0.0055  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7368   3.5963   -0.0408  -0.0099   0.00568  0.00013     0.07 cor    0.71
  f    0.3464   0.0635    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  15.9824   4.9839   -0.0311  -0.0104   0.00565  0.00012    -1.10 v+c   -0.39
 E_band         2.88500760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -0.99 s      0.40
  p    1.7426   0.7618    0.0064  -0.0004  -0.00001 -0.00001    -0.01 ns    -0.00
  d   11.5779   4.5954    0.0468  -0.0085   0.00265  0.00007     0.06 cor    0.39
  f    0.3352   0.0606    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  13.7568   6.0596    0.0574  -0.0090   0.00263  0.00007    -0.93 v+c   -0.54
 E_band         3.50640156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0027  -0.0001  -0.00000  0.00000    -0.36 s      0.15
  p    1.3906   0.7388    0.0069  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9744   2.5881    0.0876  -0.0014  -0.00456 -0.00003    -0.00 cor    0.15
  f    0.2859   0.0697    0.0008  -0.0001  -0.00002 -0.00000    0.00
 sum  11.8365   3.9448    0.0980  -0.0019  -0.00480 -0.00004    -0.36 v+c   -0.21
 E_band         2.14751330 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0029  -0.0001  -0.00000  0.00000    -0.22 s     -0.02
  p    1.3437   0.7949    0.0075  -0.0003  -0.00021 -0.00000     0.00 ns     0.00
  d   15.7069   3.5845    0.1660   0.0006  -0.00605 -0.00014    -0.04 cor   -0.02
  f    0.2743   0.0666    0.0008  -0.0001  -0.00002 -0.00000    0.00
 sum  17.5161   5.0345    0.1771   0.0002  -0.00629 -0.00014    -0.26 v+c   -0.28
 E_band         2.78728055 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0030   0.0005  -0.00000 -0.00000     2.94 s     -5.63
  p    1.3432   0.8247    0.0073   0.0005  -0.00021 -0.00001    -0.01 ns     0.02
  d   22.8704   4.6098    0.4343   0.0571   0.01725 -0.00107    -0.66 cor   -5.60
  f    0.2631   0.0637    0.0008  -0.0000  -0.00002 -0.00000   -0.00
 sum  24.6752   6.1145    0.4454   0.0581   0.01701 -0.00108     2.27 v+c   -3.33
 E_band         3.44089465 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4214   9.0200             0.0078           -0.00027
 E_band         4.88219063 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955816160274500     
 <SCF>:   QEL    21.894007143524188     
 <SCF>:   QEL    22.983938377476228     
 <SCF>:   QEL    24.059626132558432     
 <SCF>:   QEL    21.944826933224778     
 <SCF>:   QEL    23.034451325948808     
 <SCF>:   QEL    24.114455339045065     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95582  -0.04418   0.00000    1  -0.01073   0.00752
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01073   0.00752
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01073   0.00752
       4   721  24  24.05963   0.05963   0.00000    1  -0.01073   0.00752
       5   721  22  21.94483  -0.05517   0.00000    2   0.01073  -0.00752
       6   721  23  23.03445   0.03445  -0.00000    2   0.01073  -0.00752
       7   721  24  24.11446   0.11446  -0.00000    2   0.01073  -0.00752

     total energy       -3094.24295746

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  2.3547D-04     B =  1.0618D-04
     rms-error for type  2:  V =  1.1620D-04     B =  2.8668D-04
     rms-error for type  3:  V =  1.1857D-04     B =  5.1336D-04
     rms-error for type  4:  V =  2.1727D-04     B =  6.3251D-04
     rms-error for type  5:  V =  9.8605D-05     B =  4.6375D-05
     rms-error for type  6:  V =  1.1499D-04     B =  7.2931D-05
     rms-error for type  7:  V =  4.2279D-04     B =  1.5898D-04
     iter.  86     average:  V =  4.2279D-04     B =  6.3251D-04

     execution time for last iteration        13.249 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  86 ERR 0.423E-03 0.633E-03 EF  0.70186 -0.00000 D  25.421 M   0.0078  -0.0003
     ETOT      -3094.24295746    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750913     2     4    core     -
          Al     1  13   2  p  1/2      -3.993965
          Al     1  13   2  p  3/2      -3.961646     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612999     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123202     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679099
          Ti     2  22   2  p  3/2     -31.256096     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361405     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677830
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025252     2     2    core     -
          V      3  23   2  s  1/2     -42.980561     2     4    core     -
          V      3  23   2  p  1/2     -36.104927
          V      3  23   2  p  3/2     -35.584634     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202206     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047947     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736129
          Cr     4  24   2  p  3/2     -40.102540     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457508
          Cr     4  24   3  p  3/2      -2.380811     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652196     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165314     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720887
          Ti     5  22   2  p  3/2     -31.297900     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395246     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059713     2     2    core     -
          V      6  23   2  s  1/2     -43.015752     2     4    core     -
          V      6  23   2  p  1/2     -36.140018
          V      6  23   2  p  3/2     -35.619729     6    10    core     -
          V      6  23   3  s  1/2      -3.957741     2    12    core     -
          V      6  23   3  p  1/2      -2.100252
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222860     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067140     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755440
          Cr     7  24   2  p  3/2     -40.121840     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505005     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473999
          Cr     7  24   3  p  3/2      -2.397201     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648266      -345271.029    -0.997
   1   1s1/2  1/2  -1   2    -109.38647471       345271.039     0.997
                                                      0.011    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091769       -23335.480    -1.000
   1   2s1/2  1/2  -1   3      -6.75090878        23335.477     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165162        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96164803        -1181.494    -0.333
   1   2p1/2 -1/2   1   5      -3.99396295        -6004.215     0.333
   1   2p3/2  1/2  -2   3      -3.96164444         1180.835     0.333
   1   2p1/2  1/2   1   3      -3.99396654         6004.872    -0.333
   1   2p3/2  3/2  -2   2      -3.96164085         3543.493     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61300070     -1761355.847    -0.992
   2   1s1/2  1/2  -1   2    -355.61299690      1761355.863     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12324448      -154130.083    -0.999
   2   2s1/2  1/2  -1   3     -38.12315968       154130.526     0.999
                                                      0.443    -0.000

   2   2p3/2 -3/2  -2  10     -31.25613020       -25846.548    -0.998
   2   2p3/2 -1/2  -2   3     -31.25610740        -8616.696    -0.333
   2   2p1/2 -1/2   1   5     -31.67908785       -45067.181     0.332
   2   2p3/2  1/2  -2   3     -31.25608460         8614.362     0.333
   2   2p1/2  1/2   1   3     -31.67911024        45069.439    -0.332
   2   2p3/2  3/2  -2   2     -31.25606180        25846.624     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36152933       -21216.336    -1.000
   2   3s1/2  1/2  -1   3      -3.36128058        21216.283     1.000
                                                     -0.053     0.000

   2   3p3/2 -3/2  -2  14      -1.62988356        -2965.145    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980105         -992.683    -0.329
   2   3p1/2 -1/2   1   5      -1.67778877        -5180.730     0.329
   2   3p3/2  1/2  -2   3      -1.62971883          984.140     0.338
   2   3p1/2  1/2   1   3      -1.67787109         5189.285    -0.338
   2   3p3/2  3/2  -2   3      -1.62963689         2965.131     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.403
                                      (S)             0.406
  *********************************************************


          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   8    -392.02525483     -2023733.173    -0.991
   3   1s1/2  1/2  -1   2    -392.02524996      2023733.207     0.991
                                                      0.034    -0.000

   3   2s1/2 -1/2  -1   7     -42.98065614      -180157.487    -0.998
   3   2s1/2  1/2  -1   3     -42.98046497       180158.514     0.998
                                                      1.027    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471014       -30276.035    -0.998
   3   2p3/2 -1/2  -2   3     -35.58465947       -10094.512    -0.332
   3   2p1/2 -1/2   1   5     -36.10490206       -53011.138     0.332
   3   2p3/2  1/2  -2   3     -35.58460882        10089.571     0.333
   3   2p1/2  1/2   1   3     -36.10495170        53015.903    -0.332
   3   2p3/2  3/2  -2   2     -35.58455818        30276.209     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92815488       -25384.460    -1.000
   3   3s1/2  1/2  -1   3      -3.92765612        25384.173     1.000
                                                     -0.287     0.000

   3   3p3/2 -3/2  -2  14      -2.01076788        -3598.324    -1.000
   3   3p3/2 -1/2  -2   4      -2.01060375        -1207.589    -0.326
   3   3p1/2 -1/2   1   5      -2.07185075        -6312.340     0.326
   3   3p3/2  1/2  -2   3      -2.01044050         1191.459     0.340
   3   3p1/2  1/2   1   3      -2.07201442         6328.535    -0.340
   3   3p3/2  3/2  -2   3      -2.01027811         3598.258     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.769
                                      (S)             0.774
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000163

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20220910     -2312158.676    -0.990
   4   1s1/2  1/2  -1   2    -430.20220379      2312158.706     0.990
                                                      0.030    -0.000

   4   2s1/2 -1/2  -1   7     -48.04801213      -209108.192    -0.998
   4   2s1/2  1/2  -1   3     -48.04788237       209108.880     0.998
                                                      0.688    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259138       -35186.315    -0.998
   4   2p3/2 -1/2  -2   3     -40.10255691       -11730.397    -0.333
   4   2p1/2 -1/2   1   5     -40.73611221       -61881.269     0.331
   4   2p3/2  1/2  -2   3     -40.10252244        11727.186     0.333
   4   2p1/2  1/2   1   3     -40.73614597        61884.362    -0.332
   4   2p3/2  3/2  -2   2     -40.10248797        35186.431     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48786911       -29938.357    -1.000
   4   3s1/2  1/2  -1   3      -4.48755626        29938.147     1.000
                                                     -0.210     0.000

   4   3p3/2 -3/2  -2  13      -2.38096529        -4283.990    -1.000
   4   3p3/2 -1/2  -2   4      -2.38086245        -1432.852    -0.330
   4   3p1/2 -1/2   1   5      -2.45745711        -7556.691     0.329
   4   3p3/2  1/2  -2   3      -2.38075988         1423.183     0.337
   4   3p1/2  1/2   1   3      -2.45755998         7566.405    -0.337
   4   3p3/2  3/2  -2   3      -2.38065759         4283.944     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.506
                                      (S)             0.508
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000049

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219762     -1761353.410    -0.992
   5   1s1/2  1/2  -1   2    -355.65219454      1761353.423     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532795      -154128.451    -0.999
   5   2s1/2  1/2  -1   2     -38.16529931       154128.592     0.999
                                                      0.141    -0.000

   5   2p3/2 -3/2  -2  10     -31.29791204       -25845.769    -0.998
   5   2p3/2 -1/2  -2   4     -31.29790409        -8615.668    -0.333
   5   2p1/2 -1/2   1   5     -31.72088330       -45066.481     0.332
   5   2p3/2  1/2  -2   3     -31.29789614         8614.853     0.333
   5   2p1/2  1/2   1   3     -31.72089112        45067.271    -0.332
   5   2p3/2  3/2  -2   2     -31.29788819        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528841       -21263.505    -1.000
   5   3s1/2  1/2  -1   3      -3.39520312        21263.500     1.000
                                                     -0.005    -0.000

   5   3p3/2 -3/2  -2  15      -1.66115026        -2976.138    -1.000
   5   3p3/2 -1/2  -2   4      -1.66112159         -993.535    -0.332
   5   3p1/2 -1/2   1   5      -1.70938743        -5202.287     0.331
   5   3p3/2  1/2  -2   3      -1.66109296          990.564     0.335
   5   3p1/2  1/2   1   3      -1.70941606         5205.256    -0.335
   5   3p3/2  3/2  -2   3      -1.66106436         2976.139     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.148
                                      (S)             0.149
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000081

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971401     -2023733.696    -0.991
   6   1s1/2  1/2  -1   2    -392.05971143      2023733.702     0.991
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574662      -180158.161    -0.998
   6   2s1/2  1/2  -1   2     -43.01575727       180158.089     0.998
                                                     -0.072     0.000

   6   2p3/2 -3/2  -2   9     -35.61972491       -30275.964    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972736       -10091.866    -0.333
   6   2p1/2 -1/2   1   5     -36.14001881       -53013.329     0.332
   6   2p3/2  1/2  -2   2     -35.61972982        10092.106     0.333
   6   2p1/2  1/2   1   2     -36.14001643        53013.102    -0.332
   6   2p3/2  3/2  -2   2     -35.61973228        30275.951     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772805       -25419.133    -1.000
   6   3s1/2  1/2  -1   3      -3.95775338        25419.175     1.000
                                                      0.042    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865535        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866308        -1201.894    -0.334
   6   3p1/2 -1/2   1   5      -2.10025575        -6335.431     0.333
   6   3p3/2  1/2  -2   3      -2.03867081         1202.659     0.333
   6   3p1/2  1/2   1   3      -2.10024794         6334.654    -0.333
   6   3p3/2  3/2  -2   3      -2.03867854         3606.836     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.024
                                      (S)            -0.024
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22285632     -2312162.917    -0.990
   7   1s1/2  1/2  -1   2    -430.22286421      2312162.634     0.990
                                                     -0.282     0.000

   7   2s1/2 -1/2  -1   7     -48.06628245      -209115.193    -0.998
   7   2s1/2  1/2  -1   3     -48.06799763       209105.643     0.998
                                                     -9.550     0.000

   7   2p3/2 -3/2  -2   9     -40.12116797       -35187.676    -0.998
   7   2p3/2 -1/2  -2   3     -40.12161518       -11708.171    -0.335
   7   2p1/2 -1/2   1   5     -40.75565913       -61903.659     0.333
   7   2p3/2  1/2  -2   3     -40.12206300        11749.872     0.331
   7   2p1/2  1/2   1   3     -40.75522122        61863.595    -0.330
   7   2p3/2  3/2  -2   3     -40.12251145        35186.063     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50299715       -29953.129    -1.000
   7   3s1/2  1/2  -1   3      -4.50701279        29957.320     1.000
                                                      4.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39525000        -4288.090    -1.000
   7   3p3/2 -1/2  -2   4      -2.39650692        -1372.711    -0.377
   7   3p1/2 -1/2   1   5      -2.47469614        -7626.617     0.377
   7   3p3/2  1/2  -2   4      -2.39780579         1495.430     0.287
   7   3p1/2  1/2   1   4      -2.47339123         7502.950    -0.287
   7   3p3/2  3/2  -2   3      -2.39915112         4289.038     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.617
                                      (S)            -5.642
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000365


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362481034
                  INT       -0.0362481034     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000398720
                  INT       -0.0000398720     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035813
                  INT        0.0000035813     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037396713
                  INT       -0.0037396713     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009378521
                  INT       -0.0009378521     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000093132
                  INT       -0.0000093132     RAT   1.0000000000
 IT   3  charge   DNS        0.0111629453
                  INT        0.0111629453     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012321725
                  INT       -0.0012321725     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000189649
                  INT        0.0000189649     RAT   1.0000000000
 IT   4  charge   DNS        0.0115569189
                  INT        0.0115569189     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010260503
                  INT       -0.0010260503     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000050662
                  INT        0.0000050662     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637543273
                  INT       -0.0637543273     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003104609
                  INT       -0.0003104609     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000112423
                  INT       -0.0000112423     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686096323
                  INT       -0.0686096323     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001400616
                  INT       -0.0001400616     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000494501
                  INT       -0.0000494501     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619310699
                  INT       -0.0619310699     RAT   1.0000000000
 IT   7  spin     DNS        0.0015522159
                  INT        0.0015522159     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002503959
                  INT       -0.0002503959     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200289456
 <SCF>:     TOTDOSEF    25.4211801237  TOTDOSEFX   25.4211801237

 <CHRDNS>:  TOTNOS       9.0200289456  DQ           0.0000289456
 <CHRDNS>:  TOTDOS      25.4211801237  TOTDOSX     25.4211801237


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002895 els.
 E_F CORRECTION     -0.00000114
 NEW FERMI ENERGY    0.70186107


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0002  -0.00000  0.00000    -0.44 s      0.01
  p    1.2470   1.5299    0.0117  -0.0004   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0169   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0037   0.0002  -0.00004  0.00000   -0.00
 sum   3.0174   2.9558    0.0332  -0.0001  -0.00019 -0.00000    -0.44 v+c   -0.44
 E_band         1.28329758 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.41
  p    1.9447   0.6502    0.0038  -0.0003  -0.00007 -0.00001    -0.01 ns    -0.00
  d   16.1476   2.6149   -0.2116  -0.0051   0.01551 -0.00005     0.00 cor    0.40
  f    0.3566   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5541   3.8940   -0.2035  -0.0055   0.01544 -0.00006    -0.95 v+c   -0.54
 E_band         2.24110048 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.19 s      0.77
  p    1.7975   0.7175    0.0061  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7365   3.5963   -0.0375  -0.0103   0.00541  0.00014     0.07 cor    0.77
  f    0.3464   0.0635    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  15.9821   4.9839   -0.0271  -0.0108   0.00538  0.00013    -1.13 v+c   -0.36
 E_band         2.88499738 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0009  -0.0002  -0.00000  0.00000    -1.04 s      0.51
  p    1.7426   0.7619    0.0070  -0.0004  -0.00002 -0.00001    -0.01 ns    -0.00
  d   11.5775   4.5954    0.0515  -0.0094   0.00236  0.00008     0.07 cor    0.51
  f    0.3352   0.0606    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  13.7564   6.0596    0.0627  -0.0098   0.00234  0.00007    -0.98 v+c   -0.47
 E_band         3.50639605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0028  -0.0001  -0.00000  0.00000    -0.34 s      0.15
  p    1.3906   0.7388    0.0073  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9744   2.5881    0.0900  -0.0013  -0.00463 -0.00003    -0.00 cor    0.15
  f    0.2859   0.0697    0.0009  -0.0001  -0.00002 -0.00000    0.00
 sum  11.8365   3.9448    0.1010  -0.0018  -0.00487 -0.00003    -0.34 v+c   -0.19
 E_band         2.14751986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0029  -0.0001  -0.00000  0.00000    -0.20 s     -0.02
  p    1.3437   0.7949    0.0080  -0.0003  -0.00022 -0.00000     0.00 ns     0.00
  d   15.7070   3.5845    0.1688   0.0008  -0.00608 -0.00014    -0.04 cor   -0.02
  f    0.2743   0.0666    0.0008  -0.0001  -0.00002 -0.00000    0.00
 sum  17.5161   5.0345    0.1804   0.0004  -0.00631 -0.00015    -0.24 v+c   -0.26
 E_band         2.78728723 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0030   0.0005  -0.00000 -0.00000     2.98 s     -5.64
  p    1.3432   0.8247    0.0078   0.0005  -0.00021 -0.00001    -0.01 ns     0.02
  d   22.8702   4.6098    0.4357   0.0574   0.01751 -0.00107    -0.66 cor   -5.62
  f    0.2631   0.0637    0.0008  -0.0000  -0.00002 -0.00000   -0.00
 sum  24.6749   6.1145    0.4473   0.0584   0.01728 -0.00108     2.30 v+c   -3.32
 E_band         3.44089444 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4212   9.0200             0.0076           -0.00026
 E_band         4.88218740 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786713314517     
 <SCF>:   QEL    21.894006379888499     
 <SCF>:   QEL    22.983931447123677     
 <SCF>:   QEL    24.059634583742657     
 <SCF>:   QEL    21.944840461293868     
 <SCF>:   QEL    23.034466839646957     
 <SCF>:   QEL    24.114467279000362     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03447   0.03447  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11447   0.11447   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295735

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  3.5263D-05     B =  9.9542D-05
     rms-error for type  2:  V =  5.4017D-05     B =  2.4683D-04
     rms-error for type  3:  V =  2.6854D-05     B =  4.6151D-04
     rms-error for type  4:  V =  9.6184D-05     B =  5.8998D-04
     rms-error for type  5:  V =  9.8104D-05     B =  4.3748D-05
     rms-error for type  6:  V =  1.4467D-04     B =  9.2834D-05
     rms-error for type  7:  V =  3.7050D-04     B =  1.7584D-04
     iter.  87     average:  V =  3.7050D-04     B =  5.8998D-04

     execution time for last iteration        13.241 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  87 ERR 0.370E-03 0.590E-03 EF  0.70186 -0.00000 D  25.421 M   0.0076  -0.0003
     ETOT      -3094.24295735    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750914     2     4    core     -
          Al     1  13   2  p  1/2      -3.993966
          Al     1  13   2  p  3/2      -3.961647     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613005     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123204     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679101
          Ti     2  22   2  p  3/2     -31.256098     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361405     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025260     2     2    core     -
          V      3  23   2  s  1/2     -42.980563     2     4    core     -
          V      3  23   2  p  1/2     -36.104930
          V      3  23   2  p  3/2     -35.584637     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202215     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047949     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736132
          Cr     4  24   2  p  3/2     -40.102543     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457508
          Cr     4  24   3  p  3/2      -2.380811     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652195     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165312     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720886
          Ti     5  22   2  p  3/2     -31.297899     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059713     2     2    core     -
          V      6  23   2  s  1/2     -43.015750     2     4    core     -
          V      6  23   2  p  1/2     -36.140016
          V      6  23   2  p  3/2     -35.619727     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222868     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067141     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755442
          Cr     7  24   2  p  3/2     -40.121842     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505004     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473999
          Cr     7  24   3  p  3/2      -2.397200     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648296      -345271.029    -0.997
   1   1s1/2  1/2  -1   2    -109.38647512       345271.039     0.997
                                                      0.010    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091855       -23335.480    -1.000
   1   2s1/2  1/2  -1   3      -6.75090977        23335.477     1.000
                                                     -0.002    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165242        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96164888        -1181.489    -0.333
   1   2p1/2 -1/2   1   5      -3.99396385        -6004.219     0.333
   1   2p3/2  1/2  -2   3      -3.96164534         1180.840     0.333
   1   2p1/2  1/2   1   3      -3.99396738         6004.868    -0.333
   1   2p3/2  3/2  -2   2      -3.96164180         3543.493     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.008
                                      (S)             0.008
  *********************************************************


          integrated core charge density for atom type    1: 10.00000000
          integrated core  spin  density for atom type    1:  0.00000000

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61300732     -1761355.854    -0.992
   2   1s1/2  1/2  -1   2    -355.61300355      1761355.869     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12324683      -154130.088    -0.999
   2   2s1/2  1/2  -1   3     -38.12316106       154130.537     0.999
                                                      0.449    -0.000

   2   2p3/2 -3/2  -2  10     -31.25613296       -25846.550    -0.998
   2   2p3/2 -1/2  -2   3     -31.25610990        -8616.710    -0.333
   2   2p1/2 -1/2   1   5     -31.67909015       -45067.172     0.332
   2   2p3/2  1/2  -2   3     -31.25608685         8614.349     0.333
   2   2p1/2  1/2   1   3     -31.67911278        45069.455    -0.332
   2   2p3/2  3/2  -2   2     -31.25606380        25846.626     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36153040       -21216.337    -1.000
   2   3s1/2  1/2  -1   3      -3.36127870        21216.284     1.000
                                                     -0.053     0.000

   2   3p3/2 -3/2  -2  14      -1.62988463        -2965.145    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980114         -992.735    -0.329
   2   3p1/2 -1/2   1   5      -1.67778790        -5180.679     0.328
   2   3p3/2  1/2  -2   3      -1.62971794          984.090     0.338
   2   3p1/2  1/2   1   3      -1.67787120         5189.335    -0.338
   2   3p3/2  3/2  -2   3      -1.62963503         2965.131     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.408
                                      (S)             0.411
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000214

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02526219     -2023733.180    -0.991
   3   1s1/2  1/2  -1   2    -392.02525736      2023733.215     0.991
                                                      0.035    -0.000

   3   2s1/2 -1/2  -1   7     -42.98066046      -180157.486    -0.998
   3   2s1/2  1/2  -1   3     -42.98046552       180158.534     0.998
                                                      1.048    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471459       -30276.036    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466295       -10094.561    -0.332
   3   2p1/2 -1/2   1   5     -36.10490461       -53011.096     0.332
   3   2p3/2  1/2  -2   3     -35.58461131        10089.524     0.333
   3   2p1/2  1/2   1   3     -36.10495521        53015.953    -0.332
   3   2p3/2  3/2  -2   2     -35.58455969        30276.213     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92815959       -25384.465    -1.000
   3   3s1/2  1/2  -1   3      -3.92765102        25384.171     1.000
                                                     -0.294     0.000

   3   3p3/2 -3/2  -2  14      -2.01077248        -3598.326    -1.000
   3   3p3/2 -1/2  -2   4      -2.01060513        -1207.751    -0.326
   3   3p1/2 -1/2   1   5      -2.07184900        -6312.179     0.326
   3   3p3/2  1/2  -2   3      -2.01043868         1191.305     0.340
   3   3p1/2  1/2   1   3      -2.07201588         6328.690    -0.340
   3   3p3/2  3/2  -2   3      -2.01027314         3598.257     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.784
                                      (S)             0.788
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000166

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20221814     -2312158.686    -0.990
   4   1s1/2  1/2  -1   2    -430.20221281      2312158.718     0.990
                                                      0.031    -0.000

   4   2s1/2 -1/2  -1   7     -48.04801858      -209108.180    -0.998
   4   2s1/2  1/2  -1   3     -48.04788005       209108.918     0.998
                                                      0.738    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259764       -35186.314    -0.998
   4   2p3/2 -1/2  -2   3     -40.10256088       -11730.504    -0.332
   4   2p1/2 -1/2   1   5     -40.73611398       -61881.172     0.331
   4   2p3/2  1/2  -2   3     -40.10252413        11727.081     0.333
   4   2p1/2  1/2   1   3     -40.73614998        61884.469    -0.332
   4   2p3/2  3/2  -2   2     -40.10248737        35186.439     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48787878       -29938.369    -1.000
   4   3s1/2  1/2  -1   3      -4.48754546        29938.136     1.000
                                                     -0.233     0.000

   4   3p3/2 -3/2  -2  13      -2.38097469        -4283.992    -1.000
   4   3p3/2 -1/2  -2   4      -2.38086520        -1433.167    -0.329
   4   3p1/2 -1/2   1   5      -2.45745330        -7556.373     0.329
   4   3p3/2  1/2  -2   3      -2.38075602         1422.875     0.337
   4   3p1/2  1/2   1   3      -2.45756282         7566.716    -0.337
   4   3p3/2  3/2  -2   3      -2.38064715         4283.941     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.533
                                      (S)             0.536
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000051

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219695     -1761353.412    -0.992
   5   1s1/2  1/2  -1   2    -355.65219389      1761353.425     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532621      -154128.452    -0.999
   5   2s1/2  1/2  -1   2     -38.16529787       154128.592     0.999
                                                      0.140    -0.000

   5   2p3/2 -3/2  -2  10     -31.29791040       -25845.769    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790253        -8615.663    -0.333
   5   2p1/2 -1/2   1   5     -31.72088183       -45066.485     0.332
   5   2p3/2  1/2  -2   3     -31.29789466         8614.857     0.333
   5   2p1/2  1/2   1   3     -31.72088957        45067.267    -0.332
   5   2p3/2  3/2  -2   2     -31.29788679        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528727       -21263.502    -1.000
   5   3s1/2  1/2  -1   3      -3.39520282        21263.498     1.000
                                                     -0.004    -0.000

   5   3p3/2 -3/2  -2  15      -1.66114919        -2976.137    -1.000
   5   3p3/2 -1/2  -2   4      -1.66112080         -993.521    -0.332
   5   3p1/2 -1/2   1   5      -1.70938690        -5202.300     0.332
   5   3p3/2  1/2  -2   3      -1.66109244          990.578     0.335
   5   3p1/2  1/2   1   3      -1.70941526         5205.241    -0.335
   5   3p3/2  3/2  -2   3      -1.66106412         2976.138     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.147
                                      (S)             0.148
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000081

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971380     -2023733.699    -0.991
   6   1s1/2  1/2  -1   2    -392.05971125      2023733.705     0.991
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574460      -180158.165    -0.998
   6   2s1/2  1/2  -1   2     -43.01575602       180158.088     0.998
                                                     -0.076     0.000

   6   2p3/2 -3/2  -2   9     -35.61972309       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972575       -10091.856    -0.333
   6   2p1/2 -1/2   1   5     -36.14001741       -53013.340     0.332
   6   2p3/2  1/2  -2   2     -35.61972842        10092.116     0.333
   6   2p1/2  1/2   1   2     -36.14001483        53013.094    -0.332
   6   2p3/2  3/2  -2   2     -35.61973108        30275.952     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772628       -25419.129    -1.000
   6   3s1/2  1/2  -1   3      -3.95775360        25419.173     1.000
                                                      0.043    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865367        -3606.822    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866206        -1201.862    -0.334
   6   3p1/2 -1/2   1   5      -2.10025537        -6335.462     0.333
   6   3p3/2  1/2  -2   3      -2.03867044         1202.691     0.333
   6   3p1/2  1/2   1   3      -2.10024691         6334.620    -0.333
   6   3p3/2  3/2  -2   3      -2.03867883         3606.835     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22286383     -2312162.926    -0.990
   7   1s1/2  1/2  -1   2    -430.22287174      2312162.644     0.990
                                                     -0.283     0.000

   7   2s1/2 -1/2  -1   7     -48.06628301      -209115.208    -0.998
   7   2s1/2  1/2  -1   3     -48.06799963       209105.650     0.998
                                                     -9.558     0.000

   7   2p3/2 -3/2  -2   9     -40.12116937       -35187.679    -0.998
   7   2p3/2 -1/2  -2   3     -40.12161695       -11708.155    -0.335
   7   2p1/2 -1/2   1   5     -40.75566134       -61903.681     0.333
   7   2p3/2  1/2  -2   3     -40.12206515        11749.890     0.331
   7   2p1/2  1/2   1   3     -40.75522306        61863.583    -0.330
   7   2p3/2  3/2  -2   3     -40.12251398        35186.065     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50299480       -29953.126    -1.000
   7   3s1/2  1/2  -1   3      -4.50701397        29957.318     1.000
                                                      4.193    -0.000

   7   3p3/2 -3/2  -2  14      -2.39524777        -4288.089    -1.000
   7   3p3/2 -1/2  -2   4      -2.39650577        -1372.664    -0.377
   7   3p1/2 -1/2   1   5      -2.47469630        -7626.663     0.377
   7   3p3/2  1/2  -2   4      -2.39780580         1495.493     0.287
   7   3p1/2  1/2   1   4      -2.47339023         7502.886    -0.287
   7   3p3/2  3/2  -2   3      -2.39915237         4289.038     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.623
                                      (S)            -5.648
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000365


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362474384
                  INT       -0.0362474384     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000392740
                  INT       -0.0000392740     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000035832
                  INT        0.0000035832     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037401109
                  INT       -0.0037401109     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009415878
                  INT       -0.0009415878     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000090547
                  INT       -0.0000090547     RAT   1.0000000000
 IT   3  charge   DNS        0.0111652819
                  INT        0.0111652819     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012349597
                  INT       -0.0012349597     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000190644
                  INT        0.0000190644     RAT   1.0000000000
 IT   4  charge   DNS        0.0115602752
                  INT        0.0115602752     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010254195
                  INT       -0.0010254195     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000049217
                  INT        0.0000049217     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637521731
                  INT       -0.0637521731     RAT   1.0000000000
 IT   5  spin     DNS       -0.0003084646
                  INT       -0.0003084646     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000112132
                  INT       -0.0000112132     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686068333
                  INT       -0.0686068333     RAT   1.0000000000
 IT   6  spin     DNS       -0.0001351621
                  INT       -0.0001351621     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000495726
                  INT       -0.0000495726     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619283589
                  INT       -0.0619283589     RAT   1.0000000000
 IT   7  spin     DNS        0.0015617840
                  INT        0.0015617840     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002506637
                  INT       -0.0002506637     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199918199
 <SCF>:     TOTDOSEF    25.4212113765  TOTDOSEFX   25.4212113765

 <CHRDNS>:  TOTNOS       9.0199918199  DQ          -0.0000081801
 <CHRDNS>:  TOTDOS      25.4212113765  TOTDOSX     25.4212113765


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000818 els.
 E_F CORRECTION      0.00000032
 NEW FERMI ENERGY    0.70186140


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0002  -0.00000  0.00000    -0.44 s      0.01
  p    1.2470   1.5299    0.0118  -0.0004   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0169   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0037   0.0002  -0.00004  0.00000   -0.00
 sum   3.0173   2.9558    0.0333  -0.0001  -0.00019 -0.00000    -0.44 v+c   -0.43
 E_band         1.28329906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0002  -0.00000  0.00000    -0.93 s      0.41
  p    1.9448   0.6502    0.0039  -0.0003  -0.00007 -0.00001    -0.01 ns    -0.00
  d   16.1485   2.6149   -0.2117  -0.0051   0.01552 -0.00005     0.00 cor    0.41
  f    0.3566   0.0667    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  18.5551   3.8940   -0.2035  -0.0055   0.01545 -0.00006    -0.95 v+c   -0.54
 E_band         2.24110091 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.19 s      0.79
  p    1.7976   0.7175    0.0063  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   13.7372   3.5963   -0.0368  -0.0104   0.00535  0.00014     0.07 cor    0.78
  f    0.3464   0.0635    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  15.9829   4.9839   -0.0263  -0.0109   0.00532  0.00013    -1.13 v+c   -0.35
 E_band         2.88500086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0009  -0.0002  -0.00000  0.00000    -1.05 s      0.54
  p    1.7427   0.7619    0.0071  -0.0004  -0.00002 -0.00001    -0.01 ns    -0.00
  d   11.5780   4.5954    0.0526  -0.0096   0.00229  0.00008     0.07 cor    0.53
  f    0.3352   0.0606    0.0033   0.0001  -0.00000  0.00001   -0.00
 sum  13.7569   6.0596    0.0640  -0.0100   0.00228  0.00008    -0.99 v+c   -0.46
 E_band         3.50639609 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0028  -0.0001  -0.00000  0.00000    -0.34 s      0.15
  p    1.3907   0.7388    0.0074  -0.0003  -0.00022 -0.00000     0.00 ns    -0.00
  d    9.9744   2.5881    0.0906  -0.0013  -0.00465 -0.00003    -0.00 cor    0.15
  f    0.2859   0.0697    0.0009  -0.0001  -0.00002 -0.00000    0.00
 sum  11.8365   3.9448    0.1017  -0.0018  -0.00489 -0.00003    -0.34 v+c   -0.19
 E_band         2.14752052 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0029  -0.0001  -0.00000  0.00000    -0.19 s     -0.03
  p    1.3438   0.7949    0.0081  -0.0003  -0.00022 -0.00000     0.00 ns     0.00
  d   15.7067   3.5845    0.1695   0.0009  -0.00609 -0.00014    -0.05 cor   -0.03
  f    0.2743   0.0666    0.0008  -0.0001  -0.00002 -0.00000    0.00
 sum  17.5158   5.0345    0.1813   0.0004  -0.00633 -0.00015    -0.23 v+c   -0.26
 E_band         2.78728721 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0030   0.0005  -0.00000 -0.00000     2.99 s     -5.65
  p    1.3432   0.8247    0.0079   0.0005  -0.00021 -0.00001    -0.01 ns     0.02
  d   22.8693   4.6098    0.4362   0.0575   0.01756 -0.00108    -0.67 cor   -5.62
  f    0.2631   0.0637    0.0008  -0.0000  -0.00002 -0.00000   -0.00
 sum  24.6741   6.1145    0.4480   0.0585   0.01733 -0.00108     2.30 v+c   -3.32
 E_band         3.44089685 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4212   9.0200             0.0076           -0.00026
 E_band         4.88218971 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788809239491     
 <SCF>:   QEL    21.894005256802711     
 <SCF>:   QEL    22.983934843315581     
 <SCF>:   QEL    24.059631050455305     
 <SCF>:   QEL    21.944839501610652     
 <SCF>:   QEL    23.034464235742234     
 <SCF>:   QEL    24.114469525973576     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00752
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00752
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01074   0.00752
       5   721  22  21.94484  -0.05516   0.00000    2   0.01074  -0.00752
       6   721  23  23.03446   0.03446   0.00000    2   0.01074  -0.00752
       7   721  24  24.11447   0.11447  -0.00000    2   0.01074  -0.00752

     total energy       -3094.24295732

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  2.0609D-05     B =  9.7887D-05
     rms-error for type  2:  V =  3.2628D-05     B =  2.3838D-04
     rms-error for type  3:  V =  3.1541D-05     B =  4.5019D-04
     rms-error for type  4:  V =  4.8091D-05     B =  5.8011D-04
     rms-error for type  5:  V =  8.9930D-05     B =  4.3734D-05
     rms-error for type  6:  V =  1.1749D-04     B =  9.6870D-05
     rms-error for type  7:  V =  3.2759D-04     B =  1.8030D-04
     iter.  88     average:  V =  3.2759D-04     B =  5.8011D-04

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  88 ERR 0.328E-03 0.580E-03 EF  0.70186  0.00000 D  25.421 M   0.0076  -0.0003
     ETOT      -3094.24295732    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386473     2     2    core     -
          Al     1  13   2  s  1/2      -6.750915     2     4    core     -
          Al     1  13   2  p  1/2      -3.993966
          Al     1  13   2  p  3/2      -3.961647     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613066     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679125
          Ti     2  22   2  p  3/2     -31.256122     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361403     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677828
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025325     2     2    core     -
          V      3  23   2  s  1/2     -42.980584     2     4    core     -
          V      3  23   2  p  1/2     -36.104956
          V      3  23   2  p  3/2     -35.584663     6    10    core     -
          V      3  23   3  s  1/2      -3.927904     2    12    core     -
          V      3  23   3  p  1/2      -2.071930
          V      3  23   3  p  3/2      -2.010521     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202298     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047970     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736160
          Cr     4  24   2  p  3/2     -40.102570     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487711     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652197     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720880
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395243     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059718     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140010
          V      6  23   2  p  3/2     -35.619721     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222939     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067157     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755464
          Cr     7  24   2  p  3/2     -40.121864     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505002     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647687      -345271.027    -0.997
   1   1s1/2  1/2  -1   2    -109.38646988       345271.035     0.997
                                                      0.009    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091882       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75091106        23335.476     1.000
                                                     -0.003    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165203        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96164891        -1181.450    -0.333
   1   2p1/2 -1/2   1   5      -3.99396429        -6004.257     0.333
   1   2p3/2  1/2  -2   3      -3.96164580         1180.878     0.333
   1   2p1/2  1/2   1   3      -3.99396741         6004.828    -0.333
   1   2p3/2  3/2  -2   2      -3.96164268         3543.492     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    -355.61306826     -1761355.913    -0.992
   2   1s1/2  1/2  -1   2    -355.61306471      1761355.929     0.992
                                                      0.016    -0.000

   2   2s1/2 -1/2  -1   8     -38.12326941      -154130.140    -0.999
   2   2s1/2  1/2  -1   3     -38.12317576       154130.634     0.999
                                                      0.494    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615922       -25846.564    -0.998
   2   2p3/2 -1/2  -2   3     -31.25613411        -8616.821    -0.333
   2   2p1/2 -1/2   1   5     -31.67911265       -45067.101     0.332
   2   2p3/2  1/2  -2   3     -31.25610900         8614.250     0.333
   2   2p1/2  1/2   1   3     -31.67913729        45069.587    -0.332
   2   2p3/2  3/2  -2   2     -31.25608390        25846.648     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36154102       -21216.348    -1.000
   2   3s1/2  1/2  -1   3      -3.36126536        21216.291     1.000
                                                     -0.057     0.000

   2   3p3/2 -3/2  -2  14      -1.62989530        -2965.147    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980382         -993.154    -0.328
   2   3p1/2 -1/2   1   5      -1.67778279        -5180.262     0.328
   2   3p3/2  1/2  -2   3      -1.62971269          983.685     0.338
   2   3p1/2  1/2   1   3      -1.67787403         5189.744    -0.338
   2   3p3/2  3/2  -2   3      -1.62962190         2965.132     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.450
                                      (S)             0.453
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000234

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02532689     -2023733.241    -0.991
   3   1s1/2  1/2  -1   2    -392.02532233      2023733.280     0.991
                                                      0.039    -0.000

   3   2s1/2 -1/2  -1   7     -42.98069670      -180157.483    -0.998
   3   2s1/2  1/2  -1   3     -42.98047136       180158.702     0.998
                                                      1.219    -0.000

   3   2p3/2 -3/2  -2   9     -35.58475236       -30276.041    -0.998
   3   2p3/2 -1/2  -2   3     -35.58469279       -10094.954    -0.332
   3   2p1/2 -1/2   1   5     -36.10492699       -53010.757     0.331
   3   2p3/2  1/2  -2   3     -35.58463323        10089.145     0.333
   3   2p1/2  1/2   1   3     -36.10498534        53016.358    -0.332
   3   2p3/2  3/2  -2   3     -35.58457368        30276.247     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92819768       -25384.506    -1.000
   3   3s1/2  1/2  -1   3      -3.92760996        25384.155     1.000
                                                     -0.352     0.000

   3   3p3/2 -3/2  -2  14      -2.01080974        -3598.335    -1.000
   3   3p3/2 -1/2  -2   4      -2.01061633        -1209.057    -0.325
   3   3p1/2 -1/2   1   5      -2.07183505        -6310.871     0.325
   3   3p3/2  1/2  -2   3      -2.01042413         1190.066     0.342
   3   3p1/2  1/2   1   3      -2.07202777         6329.941    -0.341
   3   3p3/2  3/2  -2   3      -2.01023312         3598.253     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.901
                                      (S)             0.906
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000189

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20230044     -2312158.776    -0.990
   4   1s1/2  1/2  -1   2    -430.20229502      2312158.819     0.990
                                                      0.043    -0.000

   4   2s1/2 -1/2  -1   7     -48.04807496      -209108.095    -0.998
   4   2s1/2  1/2  -1   3     -48.04786600       209109.228     0.998
                                                      1.133    -0.000

   4   2p3/2 -3/2  -2   9     -40.10265302       -35186.308    -0.998
   4   2p3/2 -1/2  -2   3     -40.10259790       -11731.368    -0.332
   4   2p1/2 -1/2   1   5     -40.73613342       -61880.399     0.331
   4   2p3/2  1/2  -2   3     -40.10254279        11726.236     0.333
   4   2p1/2  1/2   1   3     -40.73618736        61885.337    -0.332
   4   2p3/2  3/2  -2   2     -40.10248769        35186.499     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48795959       -29938.462    -1.000
   4   3s1/2  1/2  -1   3      -4.48746201        29938.044     1.000
                                                     -0.418     0.000

   4   3p3/2 -3/2  -2  13      -2.38105338        -4284.013    -1.000
   4   3p3/2 -1/2  -2   4      -2.38089046        -1435.708    -0.328
   4   3p1/2 -1/2   1   5      -2.45742614        -7553.812     0.327
   4   3p3/2  1/2  -2   3      -2.38072823         1420.412     0.339
   4   3p1/2  1/2   1   3      -2.45758898         7569.200    -0.339
   4   3p3/2  3/2  -2   3      -2.38056669         4283.920     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.754
                                      (S)             0.757
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000069

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219848     -1761353.428    -0.992
   5   1s1/2  1/2  -1   2    -355.65219557      1761353.441     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531819      -154128.464    -0.999
   5   2s1/2  1/2  -1   2     -38.16529216       154128.592     0.999
                                                      0.128    -0.000

   5   2p3/2 -3/2  -2  10     -31.29790326       -25845.773    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789601        -8615.632    -0.333
   5   2p1/2 -1/2   1   5     -31.72087598       -45066.520     0.332
   5   2p3/2  1/2  -2   3     -31.29788877         8614.890     0.333
   5   2p1/2  1/2   1   3     -31.72088310        45067.240    -0.332
   5   2p3/2  3/2  -2   2     -31.29788153        25845.794     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39528236       -21263.488    -1.000
   5   3s1/2  1/2  -1   3      -3.39520432        21263.486     1.000
                                                     -0.002    -0.000

   5   3p3/2 -3/2  -2  15      -1.66114462        -2976.135    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111832         -993.412    -0.332
   5   3p1/2 -1/2   1   5      -1.70938645        -5202.405     0.332
   5   3p3/2  1/2  -2   3      -1.66109204          990.685     0.335
   5   3p1/2  1/2   1   3      -1.70941273         5205.129    -0.335
   5   3p3/2  3/2  -2   3      -1.66106579         2976.137     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000079

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971913     -2023733.723    -0.991
   6   1s1/2  1/2  -1   2    -392.05971684      2023733.728     0.991
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573436      -180158.194    -0.998
   6   2s1/2  1/2  -1   2     -43.01575160       180158.087     0.998
                                                     -0.106     0.000

   6   2p3/2 -3/2  -2   9     -35.61971456       -30275.971    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971878       -10091.782    -0.333
   6   2p1/2 -1/2   1   5     -36.14001206       -53013.420     0.332
   6   2p3/2  1/2  -2   7     -35.61972300        10092.193     0.333
   6   2p1/2  1/2   1   2     -36.14000796        53013.028    -0.332
   6   2p3/2  3/2  -2   2     -35.61972721        30275.953     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95771645       -25419.107    -1.000
   6   3s1/2  1/2  -1   3      -3.95775881        25419.157     1.000
                                                      0.050    -0.000

   6   3p3/2 -3/2  -2  14      -2.03864438        -3606.818    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865769        -1201.618    -0.334
   6   3p1/2 -1/2   1   5      -2.10025588        -6335.700     0.334
   6   3p3/2  1/2  -2   3      -2.03867101         1202.934     0.333
   6   3p1/2  1/2   1   3      -2.10024248         6334.369    -0.332
   6   3p3/2  3/2  -2   3      -2.03868433         3606.832     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.051
                                      (S)            -0.051
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22293471     -2312163.013    -0.990
   7   1s1/2  1/2  -1   2    -430.22294285      2312162.729     0.990
                                                     -0.284     0.000

   7   2s1/2 -1/2  -1   7     -48.06629358      -209115.341    -0.998
   7   2s1/2  1/2  -1   3     -48.06802087       209105.725     0.998
                                                     -9.616     0.000

   7   2p3/2 -3/2  -2   9     -40.12118714       -35187.709    -0.998
   7   2p3/2 -1/2  -2   3     -40.12163752       -11708.033    -0.335
   7   2p1/2 -1/2   1   5     -40.75568519       -61903.849     0.333
   7   2p3/2  1/2  -2   3     -40.12208852        11750.030     0.331
   7   2p1/2  1/2   1   3     -40.75524417        61863.500    -0.330
   7   2p3/2  3/2  -2   3     -40.12254015        35186.085     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50297953       -29953.102    -1.000
   7   3s1/2  1/2  -1   3      -4.50702525        29957.309     1.000
                                                      4.207    -0.000

   7   3p3/2 -3/2  -2  14      -2.39523334        -4288.085    -1.000
   7   3p3/2 -1/2  -2   4      -2.39649950        -1372.312    -0.378
   7   3p1/2 -1/2   1   5      -2.47469988        -7627.011     0.377
   7   3p3/2  1/2  -2   4      -2.39780823         1495.966     0.286
   7   3p1/2  1/2   1   4      -2.47338509         7502.405    -0.286
   7   3p3/2  3/2  -2   3      -2.39916415         4289.036     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.668
                                      (S)            -5.693
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000369


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362470366
                  INT       -0.0362470366     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000342176
                  INT       -0.0000342176     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036004
                  INT        0.0000036004     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037393797
                  INT       -0.0037393797     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009722179
                  INT       -0.0009722179     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000068636
                  INT       -0.0000068636     RAT   1.0000000000
 IT   3  charge   DNS        0.0111668903
                  INT        0.0111668903     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012564263
                  INT       -0.0012564263     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000198623
                  INT        0.0000198623     RAT   1.0000000000
 IT   4  charge   DNS        0.0115615950
                  INT        0.0115615950     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010192084
                  INT       -0.0010192084     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000037639
                  INT        0.0000037639     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637509769
                  INT       -0.0637509769     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002916027
                  INT       -0.0002916027     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000110221
                  INT       -0.0000110221     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686052028
                  INT       -0.0686052028     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000946392
                  INT       -0.0000946392     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000506039
                  INT       -0.0000506039     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619251837
                  INT       -0.0619251837     RAT   1.0000000000
 IT   7  spin     DNS        0.0016403917
                  INT        0.0016403917     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002528727
                  INT       -0.0002528727     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199685894
 <SCF>:     TOTDOSEF    25.4208653783  TOTDOSEFX   25.4208653783

 <CHRDNS>:  TOTNOS       9.0199685894  DQ          -0.0000314106
 <CHRDNS>:  TOTDOS      25.4208653783  TOTDOSX     25.4208653783


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003141 els.
 E_F CORRECTION      0.00000124
 NEW FERMI ENERGY    0.70186263


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.43 s      0.01
  p    1.2470   1.5299    0.0123  -0.0003   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0173   0.0003  -0.00029 -0.00000    -0.00 cor    0.01
  f    0.3656   0.0598    0.0038   0.0002  -0.00005  0.00000   -0.00
 sum   3.0173   2.9558    0.0343  -0.0000  -0.00019 -0.00000    -0.43 v+c   -0.43
 E_band         1.28330088 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0009  -0.0002  -0.00000  0.00000    -0.94 s      0.45
  p    1.9448   0.6502    0.0052  -0.0003  -0.00007 -0.00001    -0.01 ns    -0.00
  d   16.1491   2.6149   -0.2122  -0.0054   0.01553 -0.00004     0.01 cor    0.45
  f    0.3566   0.0667    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  18.5557   3.8940   -0.2026  -0.0057   0.01545 -0.00005    -0.95 v+c   -0.50
 E_band         2.24110541 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.25 s      0.91
  p    1.7976   0.7175    0.0074  -0.0004  -0.00004 -0.00001    -0.01 ns    -0.01
  d   13.7375   3.5963   -0.0309  -0.0112   0.00488  0.00015     0.08 cor    0.90
  f    0.3464   0.0635    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  15.9832   4.9839   -0.0191  -0.0117   0.00483  0.00015    -1.18 v+c   -0.28
 E_band         2.88500218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0009  -0.0002  -0.00000  0.00000    -1.16 s      0.76
  p    1.7427   0.7619    0.0083  -0.0004  -0.00002 -0.00001    -0.01 ns    -0.00
  d   11.5780   4.5954    0.0617  -0.0112   0.00175  0.00010     0.08 cor    0.75
  f    0.3352   0.0606    0.0034   0.0001  -0.00000  0.00001   -0.00
 sum  13.7569   6.0596    0.0743  -0.0117   0.00172  0.00009    -1.09 v+c   -0.33
 E_band         3.50640017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0029  -0.0001  -0.00000  0.00000    -0.30 s      0.14
  p    1.3907   0.7388    0.0084  -0.0004  -0.00023  0.00000     0.00 ns    -0.00
  d    9.9743   2.5881    0.0955  -0.0011  -0.00480 -0.00003    -0.00 cor    0.14
  f    0.2859   0.0697    0.0010  -0.0001  -0.00001 -0.00000    0.00
 sum  11.8364   3.9448    0.1077  -0.0016  -0.00504 -0.00003    -0.30 v+c   -0.16
 E_band         2.14752485 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0030  -0.0000  -0.00000  0.00000    -0.14 s     -0.05
  p    1.3438   0.7949    0.0089  -0.0003  -0.00022 -0.00000     0.00 ns     0.00
  d   15.7064   3.5845    0.1756   0.0013  -0.00618 -0.00015    -0.05 cor   -0.05
  f    0.2743   0.0666    0.0009  -0.0001  -0.00001 -0.00000    0.00
 sum  17.5155   5.0345    0.1884   0.0009  -0.00641 -0.00015    -0.19 v+c   -0.24
 E_band         2.78729026 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0031   0.0005  -0.00000 -0.00000     3.05 s     -5.69
  p    1.3432   0.8247    0.0087   0.0005  -0.00022 -0.00001    -0.01 ns     0.02
  d   22.8682   4.6098    0.4403   0.0583   0.01808 -0.00108    -0.67 cor   -5.67
  f    0.2631   0.0637    0.0009  -0.0001  -0.00001 -0.00000   -0.00
 sum  24.6730   6.1145    0.4531   0.0593   0.01785 -0.00109     2.37 v+c   -3.30
 E_band         3.44091248 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4209   9.0200             0.0074           -0.00026
 E_band         4.88219866 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955782387085360     
 <SCF>:   QEL    21.894006903480943     
 <SCF>:   QEL    22.983929513049489     
 <SCF>:   QEL    24.059632760791512     
 <SCF>:   QEL    21.944838430743612     
 <SCF>:   QEL    23.034459613588144     
 <SCF>:   QEL    24.114494114044497     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295732

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  8.4908D-05     B =  8.5336D-05
     rms-error for type  2:  V =  8.4995D-05     B =  1.6931D-04
     rms-error for type  3:  V =  3.1142D-06     B =  3.5779D-04
     rms-error for type  4:  V =  1.2625D-04     B =  5.0025D-04
     rms-error for type  5:  V =  9.9141D-06     B =  5.0866D-05
     rms-error for type  6:  V =  3.2531D-06     B =  1.3130D-04
     rms-error for type  7:  V =  1.8288D-05     B =  2.1656D-04
     iter.  89     average:  V =  1.2625D-04     B =  5.0025D-04

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  89 ERR 0.126E-03 0.500E-03 EF  0.70186  0.00000 D  25.421 M   0.0074  -0.0003
     ETOT      -3094.24295732    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386471     2     2    core     -
          Al     1  13   2  s  1/2      -6.750918     2     4    core     -
          Al     1  13   2  p  1/2      -3.993968
          Al     1  13   2  p  3/2      -3.961650     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613117     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123237     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679144
          Ti     2  22   2  p  3/2     -31.256140     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677826
          Ti     2  22   3  p  3/2      -1.629757     6    18    core     -

          V      3  23   1  s  1/2    -392.025379     2     2    core     -
          V      3  23   2  s  1/2     -42.980602     2     4    core     -
          V      3  23   2  p  1/2     -36.104978
          V      3  23   2  p  3/2     -35.584685     6    10    core     -
          V      3  23   3  s  1/2      -3.927903     2    12    core     -
          V      3  23   3  p  1/2      -2.071929
          V      3  23   3  p  3/2      -2.010520     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202367     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047988     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736184
          Cr     4  24   2  p  3/2     -40.102594     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487709     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652197     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165298     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720873
          Ti     5  22   2  p  3/2     -31.297886     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395241     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661103     6    18    core     -

          V      6  23   1  s  1/2    -392.059722     2     2    core     -
          V      6  23   2  s  1/2     -43.015736     2     4    core     -
          V      6  23   2  p  1/2     -36.140004
          V      6  23   2  p  3/2     -35.619715     6    10    core     -
          V      6  23   3  s  1/2      -3.957735     2    12    core     -
          V      6  23   3  p  1/2      -2.100247
          V      6  23   3  p  3/2      -2.038662     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222999     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067171     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755483
          Cr     7  24   2  p  3/2     -40.121882     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505000     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473996
          Cr     7  24   3  p  3/2      -2.397197     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647427      -345271.025    -0.997
   1   1s1/2  1/2  -1   2    -109.38646805       345271.033     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092118       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75091436        23335.476     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96165385        -3543.491    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165112        -1181.414    -0.333
   1   2p1/2 -1/2   1   5      -3.99396689        -6004.292     0.333
   1   2p3/2  1/2  -2   2      -3.96164839         1180.914     0.333
   1   2p1/2  1/2   1   3      -3.99396962         6004.792    -0.333
   1   2p3/2  3/2  -2   2      -3.96164567         3543.492     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    -355.61311824     -1761355.961    -0.992
   2   1s1/2  1/2  -1   2    -355.61311490      1761355.978     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12328796      -154130.181    -0.999
   2   2s1/2  1/2  -1   3     -38.12318691       154130.717     0.999
                                                      0.536    -0.000

   2   2p3/2 -3/2  -2  10     -31.25618073       -25846.575    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615370        -8616.924    -0.333
   2   2p1/2 -1/2   1   5     -31.67913060       -45067.032     0.332
   2   2p3/2  1/2  -2   3     -31.25612666         8614.157     0.333
   2   2p1/2  1/2   1   3     -31.67915713        45069.707    -0.332
   2   2p3/2  3/2  -2   2     -31.25609963        25846.666     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36155044       -21216.357    -1.000
   2   3s1/2  1/2  -1   3      -3.36125233        21216.297     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.62990476        -2965.149    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980578         -993.547    -0.328
   2   3p1/2 -1/2   1   5      -1.67777745        -5179.871     0.328
   2   3p3/2  1/2  -2   3      -1.62970721          983.305     0.339
   2   3p1/2  1/2   1   3      -1.67787614         5190.126    -0.339
   2   3p3/2  3/2  -2   3      -1.62960905         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.489
                                      (S)             0.493
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000254

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02538115     -2023733.293    -0.991
   3   1s1/2  1/2  -1   2    -392.02537684      2023733.334     0.991
                                                      0.042    -0.000

   3   2s1/2 -1/2  -1   7     -42.98072906      -180157.471    -0.998
   3   2s1/2  1/2  -1   3     -42.98047491       180158.851     0.998
                                                      1.380    -0.000

   3   2p3/2 -3/2  -2   9     -35.58478563       -30276.043    -0.998
   3   2p3/2 -1/2  -2   3     -35.58471853       -10095.326    -0.332
   3   2p1/2 -1/2   1   5     -36.10494562       -53010.432     0.331
   3   2p3/2  1/2  -2   3     -35.58465146        10088.784     0.333
   3   2p1/2  1/2   1   3     -36.10501133        53016.738    -0.332
   3   2p3/2  3/2  -2   3     -35.58458440        30276.276     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92823410       -25384.545    -1.000
   3   3s1/2  1/2  -1   3      -3.92757139        25384.139     1.000
                                                     -0.406     0.000

   3   3p3/2 -3/2  -2  14      -2.01084534        -3598.343    -1.000
   3   3p3/2 -1/2  -2   4      -2.01062719        -1210.298    -0.324
   3   3p1/2 -1/2   1   5      -2.07182216        -6309.627     0.324
   3   3p3/2  1/2  -2   3      -2.01041059         1188.896     0.343
   3   3p1/2  1/2   1   3      -2.07203936         6331.122    -0.342
   3   3p3/2  3/2  -2   3      -2.01019550         3598.248     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.011
                                      (S)             1.017
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000211

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20236949     -2312158.851    -0.990
   4   1s1/2  1/2  -1   2    -430.20236399      2312158.905     0.990
                                                      0.053    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812633      -209108.000    -0.998
   4   2s1/2  1/2  -1   3     -48.04784998       209109.512     0.998
                                                      1.511    -0.000

   4   2p3/2 -3/2  -2   9     -40.10270268       -35186.298    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262999       -11732.194    -0.332
   4   2p1/2 -1/2   1   5     -40.73614861       -61879.652     0.331
   4   2p3/2  1/2  -2   3     -40.10255732        11725.426     0.333
   4   2p1/2  1/2   1   3     -40.73621972        61886.161    -0.332
   4   2p3/2  3/2  -2   3     -40.10248466        35186.554     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48803652       -29938.553    -1.000
   4   3s1/2  1/2  -1   3      -4.48738173        29937.958     1.000
                                                     -0.595     0.000

   4   3p3/2 -3/2  -2  13      -2.38112820        -4284.034    -1.000
   4   3p3/2 -1/2  -2   4      -2.38091399        -1438.154    -0.326
   4   3p1/2 -1/2   1   5      -2.45739978        -7551.347     0.326
   4   3p3/2  1/2  -2   3      -2.38070099         1418.069     0.341
   4   3p1/2  1/2   1   3      -2.45761365         7571.564    -0.340
   4   3p3/2  3/2  -2   3      -2.38048916         4283.901     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.965
                                      (S)             0.969
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000087

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219884     -1761353.442    -0.992
   5   1s1/2  1/2  -1   2    -355.65219607      1761353.455     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531014      -154128.476    -0.999
   5   2s1/2  1/2  -1   2     -38.16528652       154128.592     0.999
                                                      0.116    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789601       -25845.776    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788942        -8615.600    -0.333
   5   2p1/2 -1/2   1   5     -31.72087006       -45066.556     0.332
   5   2p3/2  1/2  -2   3     -31.29788282         8614.924     0.333
   5   2p1/2  1/2   1   3     -31.72087655        45067.212    -0.332
   5   2p3/2  3/2  -2   2     -31.29787622        25845.795     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39527689       -21263.475    -1.000
   5   3s1/2  1/2  -1   3      -3.39520552        21263.476     1.000
                                                      0.001    -0.000

   5   3p3/2 -3/2  -2  15      -1.66113949        -2976.132    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111537         -993.298    -0.332
   5   3p1/2 -1/2   1   5      -1.70938564        -5202.515     0.332
   5   3p3/2  1/2  -2   3      -1.66109127          990.797     0.335
   5   3p1/2  1/2   1   3      -1.70940973         5205.012    -0.334
   5   3p3/2  3/2  -2   3      -1.66106719         2976.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.129
                                      (S)             0.129
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000076

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972335     -2023733.744    -0.991
   6   1s1/2  1/2  -1   2    -392.05972131      2023733.748     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01572453      -180158.222    -0.998
   6   2s1/2  1/2  -1   2     -43.01574808       180158.083     0.998
                                                     -0.139     0.000

   6   2p3/2 -3/2  -2   9     -35.61970634       -30275.978    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971224       -10091.701    -0.333
   6   2p1/2 -1/2   1   5     -36.14000726       -53013.506     0.332
   6   2p3/2  1/2  -2   2     -35.61971814        10092.276     0.333
   6   2p1/2  1/2   1   2     -36.14000151        53012.955    -0.332
   6   2p3/2  3/2  -2   2     -35.61972404        30275.954     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95770595       -25419.085    -1.000
   6   3s1/2  1/2  -1   3      -3.95776465        25419.144     1.000
                                                      0.058    -0.000

   6   3p3/2 -3/2  -2  14      -2.03863439        -3606.814    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865305        -1201.353    -0.334
   6   3p1/2 -1/2   1   5      -2.10025656        -6335.959     0.334
   6   3p3/2  1/2  -2   3      -2.03867172         1203.197     0.332
   6   3p1/2  1/2   1   3      -2.10023779         6334.098    -0.332
   6   3p3/2  3/2  -2   3      -2.03869040         3606.830     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.076
                                      (S)            -0.077
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299433     -2312163.086    -0.990
   7   1s1/2  1/2  -1   2    -430.22300269      2312162.800     0.990
                                                     -0.286     0.000

   7   2s1/2 -1/2  -1   7     -48.06630089      -209115.462    -0.998
   7   2s1/2  1/2  -1   3     -48.06804020       209105.780     0.998
                                                     -9.682     0.000

   7   2p3/2 -3/2  -2   9     -40.12120085       -35187.735    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165437       -11707.894    -0.335
   7   2p1/2 -1/2   1   5     -40.75570561       -61904.025     0.333
   7   2p3/2  1/2  -2   3     -40.12210854        11750.185     0.331
   7   2p1/2  1/2   1   3     -40.75526150        61863.394    -0.330
   7   2p3/2  3/2  -2   3     -40.12256333        35186.100     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50296268       -29953.079    -1.000
   7   3s1/2  1/2  -1   3      -4.50703794        29957.305     1.000
                                                      4.226    -0.000

   7   3p3/2 -3/2  -2  14      -2.39521727        -4288.080    -1.000
   7   3p3/2 -1/2  -2   4      -2.39649247        -1371.921    -0.378
   7   3p1/2 -1/2   1   5      -2.47470381        -7627.399     0.378
   7   3p3/2  1/2  -2   4      -2.39781086         1496.492     0.286
   7   3p1/2  1/2   1   4      -2.47337933         7501.872    -0.286
   7   3p3/2  3/2  -2   3      -2.39917715         4289.036     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.717
                                      (S)            -5.742
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000372


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362470572
                  INT       -0.0362470572     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000295277
                  INT       -0.0000295277     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036225
                  INT        0.0000036225     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037386619
                  INT       -0.0037386619     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010022867
                  INT       -0.0010022867     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000048186
                  INT       -0.0000048186     RAT   1.0000000000
 IT   3  charge   DNS        0.0111672349
                  INT        0.0111672349     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012785930
                  INT       -0.0012785930     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000206461
                  INT        0.0000206461     RAT   1.0000000000
 IT   4  charge   DNS        0.0115612429
                  INT        0.0115612429     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010148966
                  INT       -0.0010148966     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000026638
                  INT        0.0000026638     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637509338
                  INT       -0.0637509338     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002761635
                  INT       -0.0002761635     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000108547
                  INT       -0.0000108547     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686049913
                  INT       -0.0686049913     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000564047
                  INT       -0.0000564047     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000516844
                  INT       -0.0000516844     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619232773
                  INT       -0.0619232773     RAT   1.0000000000
 IT   7  spin     DNS        0.0017165493
                  INT        0.0017165493     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002553001
                  INT       -0.0002553001     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199651883
 <SCF>:     TOTDOSEF    25.4205294223  TOTDOSEFX   25.4205294223

 <CHRDNS>:  TOTNOS       9.0199651883  DQ          -0.0000348117
 <CHRDNS>:  TOTDOS      25.4205294223  TOTDOSX     25.4205294223


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003481 els.
 E_F CORRECTION      0.00000137
 NEW FERMI ENERGY    0.70186400


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.2470   1.5299    0.0128  -0.0003   0.00015 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0176   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0039   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0352   0.0000  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330434 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0009  -0.0002  -0.00000  0.00000    -0.95 s      0.49
  p    1.9448   0.6502    0.0063  -0.0004  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1492   2.6149   -0.2131  -0.0056   0.01556 -0.00004     0.01 cor    0.49
  f    0.3566   0.0667    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  18.5558   3.8940   -0.2022  -0.0060   0.01548 -0.00004    -0.96 v+c   -0.47
 E_band         2.24110704 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.30 s      1.02
  p    1.7975   0.7175    0.0085  -0.0004  -0.00004 -0.00001    -0.01 ns    -0.01
  d   13.7374   3.5963   -0.0255  -0.0119   0.00443  0.00017     0.09 cor    1.01
  f    0.3464   0.0635    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  15.9830   4.9839   -0.0124  -0.0125   0.00438  0.00016    -1.23 v+c   -0.22
 E_band         2.88500837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0009  -0.0002  -0.00000  0.00000    -1.27 s      0.97
  p    1.7427   0.7619    0.0093  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   11.5779   4.5954    0.0703  -0.0128   0.00123  0.00011     0.10 cor    0.97
  f    0.3352   0.0606    0.0035   0.0001  -0.00000  0.00001   -0.00
 sum  13.7568   6.0596    0.0841  -0.0133   0.00120  0.00011    -1.18 v+c   -0.21
 E_band         3.50639904 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0030  -0.0001  -0.00000  0.00000    -0.27 s      0.13
  p    1.3907   0.7388    0.0092  -0.0004  -0.00024  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1002  -0.0010  -0.00495 -0.00003    -0.00 cor    0.13
  f    0.2859   0.0697    0.0011  -0.0001  -0.00000 -0.00000    0.00
 sum  11.8363   3.9448    0.1136  -0.0015  -0.00518 -0.00003    -0.27 v+c   -0.14
 E_band         2.14752813 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0031  -0.0000  -0.00000  0.00000    -0.10 s     -0.08
  p    1.3438   0.7949    0.0097  -0.0003  -0.00023 -0.00000     0.00 ns     0.00
  d   15.7062   3.5845    0.1816   0.0017  -0.00628 -0.00015    -0.05 cor   -0.08
  f    0.2743   0.0666    0.0010  -0.0001  -0.00000 -0.00000    0.00
 sum  17.5154   5.0345    0.1955   0.0013  -0.00651 -0.00016    -0.14 v+c   -0.22
 E_band         2.78729499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0032   0.0005  -0.00000 -0.00000     3.12 s     -5.74
  p    1.3432   0.8247    0.0095   0.0005  -0.00022 -0.00001    -0.01 ns     0.02
  d   22.8675   4.6098    0.4447   0.0592   0.01858 -0.00109    -0.68 cor   -5.72
  f    0.2631   0.0637    0.0010  -0.0001  -0.00000 -0.00000   -0.00
 sum  24.6723   6.1145    0.4585   0.0602   0.01836 -0.00110     2.43 v+c   -3.29
 E_band         3.44092592 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0072           -0.00025
 E_band         4.88220739 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955782497075242     
 <SCF>:   QEL    21.894002626319605     
 <SCF>:   QEL    22.983931643685164     
 <SCF>:   QEL    24.059622154428190     
 <SCF>:   QEL    21.944835845765688     
 <SCF>:   QEL    23.034457935172647     
 <SCF>:   QEL    24.114512777814753     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295737

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  7.6109D-05     B =  7.4278D-05
     rms-error for type  2:  V =  5.6206D-05     B =  1.0700D-04
     rms-error for type  3:  V =  5.6010D-05     B =  2.7278D-04
     rms-error for type  4:  V =  5.0731D-05     B =  4.2504D-04
     rms-error for type  5:  V =  7.2583D-05     B =  6.3453D-05
     rms-error for type  6:  V =  6.1129D-05     B =  1.6257D-04
     rms-error for type  7:  V =  2.6194D-04     B =  2.5277D-04
     iter.  90     average:  V =  2.6194D-04     B =  4.2504D-04

     execution time for last iteration        13.244 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  90 ERR 0.262E-03 0.425E-03 EF  0.70186  0.00000 D  25.421 M   0.0072  -0.0003
     ETOT      -3094.24295737    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386471     2     2    core     -
          Al     1  13   2  s  1/2      -6.750918     2     4    core     -
          Al     1  13   2  p  1/2      -3.993968
          Al     1  13   2  p  3/2      -3.961650     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613116     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123237     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679144
          Ti     2  22   2  p  3/2     -31.256140     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677826
          Ti     2  22   3  p  3/2      -1.629757     6    18    core     -

          V      3  23   1  s  1/2    -392.025378     2     2    core     -
          V      3  23   2  s  1/2     -42.980602     2     4    core     -
          V      3  23   2  p  1/2     -36.104978
          V      3  23   2  p  3/2     -35.584685     6    10    core     -
          V      3  23   3  s  1/2      -3.927903     2    12    core     -
          V      3  23   3  p  1/2      -2.071930
          V      3  23   3  p  3/2      -2.010521     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202367     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047989     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736185
          Cr     4  24   2  p  3/2     -40.102594     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652199     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165299     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720874
          Ti     5  22   2  p  3/2     -31.297887     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661104     6    18    core     -

          V      6  23   1  s  1/2    -392.059723     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140005
          V      6  23   2  p  3/2     -35.619716     6    10    core     -
          V      6  23   3  s  1/2      -3.957736     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222999     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067171     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755484
          Cr     7  24   2  p  3/2     -40.121883     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505001     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473996
          Cr     7  24   3  p  3/2      -2.397198     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647436      -345271.025    -0.997
   1   1s1/2  1/2  -1   2    -109.38646819       345271.033     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092123       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75091447        23335.476     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96165389        -3543.491    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165119        -1181.412    -0.333
   1   2p1/2 -1/2   1   5      -3.99396698        -6004.294     0.333
   1   2p3/2  1/2  -2   2      -3.96164848         1180.916     0.333
   1   2p1/2  1/2   1   3      -3.99396968         6004.790    -0.333
   1   2p3/2  3/2  -2   2      -3.96164578         3543.492     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    -355.61311720     -1761355.960    -0.992
   2   1s1/2  1/2  -1   2    -355.61311388      1761355.977     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12328795      -154130.178    -0.999
   2   2s1/2  1/2  -1   3     -38.12318639       154130.717     0.999
                                                      0.539    -0.000

   2   2p3/2 -3/2  -2  10     -31.25618059       -25846.574    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615342        -8616.931    -0.333
   2   2p1/2 -1/2   1   5     -31.67913019       -45067.025     0.332
   2   2p3/2  1/2  -2   3     -31.25612626         8614.150     0.333
   2   2p1/2  1/2   1   3     -31.67915685        45069.714    -0.332
   2   2p3/2  3/2  -2   2     -31.25609910        25846.666     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36155129       -21216.357    -1.000
   2   3s1/2  1/2  -1   3      -3.36125164        21216.297     1.000
                                                     -0.060     0.000

   2   3p3/2 -3/2  -2  14      -1.62990559        -2965.149    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980610         -993.574    -0.328
   2   3p1/2 -1/2   1   5      -1.67777727        -5179.844     0.328
   2   3p3/2  1/2  -2   3      -1.62970703          983.279     0.339
   2   3p1/2  1/2   1   3      -1.67787646         5190.152    -0.339
   2   3p3/2  3/2  -2   3      -1.62960836         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.492
                                      (S)             0.496
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000255

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02538034     -2023733.291    -0.991
   3   1s1/2  1/2  -1   2    -392.02537605      2023733.333     0.991
                                                      0.042    -0.000

   3   2s1/2 -1/2  -1   7     -42.98073016      -180157.463    -0.998
   3   2s1/2  1/2  -1   3     -42.98047379       180158.856     0.998
                                                      1.393    -0.000

   3   2p3/2 -3/2  -2   9     -35.58478639       -30276.042    -0.998
   3   2p3/2 -1/2  -2   3     -35.58471872       -10095.354    -0.332
   3   2p1/2 -1/2   1   5     -36.10494523       -53010.405     0.331
   3   2p3/2  1/2  -2   3     -35.58465107        10088.756     0.333
   3   2p1/2  1/2   1   3     -36.10501150        53016.764    -0.332
   3   2p3/2  3/2  -2   3     -35.58458343        30276.277     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92823727       -25384.547    -1.000
   3   3s1/2  1/2  -1   3      -3.92756881        25384.137     1.000
                                                     -0.410     0.000

   3   3p3/2 -3/2  -2  14      -2.01084842        -3598.344    -1.000
   3   3p3/2 -1/2  -2   4      -2.01062837        -1210.394    -0.324
   3   3p1/2 -1/2   1   5      -2.07182152        -6309.532     0.323
   3   3p3/2  1/2  -2   3      -2.01040990         1188.806     0.343
   3   3p1/2  1/2   1   3      -2.07204060         6331.212    -0.342
   3   3p3/2  3/2  -2   3      -2.01019297         3598.248     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.019
                                      (S)             1.025
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000213

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20236946     -2312158.849    -0.990
   4   1s1/2  1/2  -1   2    -430.20236395      2312158.904     0.990
                                                      0.054    -0.000

   4   2s1/2 -1/2  -1   7     -48.04812991      -209107.983    -0.998
   4   2s1/2  1/2  -1   3     -48.04784787       209109.526     0.998
                                                      1.543    -0.000

   4   2p3/2 -3/2  -2   9     -40.10270556       -35186.295    -0.998
   4   2p3/2 -1/2  -2   3     -40.10263138       -11732.263    -0.332
   4   2p1/2 -1/2   1   5     -40.73614853       -61879.585     0.331
   4   2p3/2  1/2  -2   3     -40.10255723        11725.357     0.333
   4   2p1/2  1/2   1   3     -40.73622110        61886.227    -0.332
   4   2p3/2  3/2  -2   3     -40.10248309        35186.556     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48804387       -29938.561    -1.000
   4   3s1/2  1/2  -1   3      -4.48737576        29937.951     1.000
                                                     -0.610     0.000

   4   3p3/2 -3/2  -2  13      -2.38113530        -4284.036    -1.000
   4   3p3/2 -1/2  -2   4      -2.38091674        -1438.362    -0.326
   4   3p1/2 -1/2   1   5      -2.45739832        -7551.138     0.325
   4   3p3/2  1/2  -2   3      -2.38069943         1417.871     0.341
   4   3p1/2  1/2   1   3      -2.45761651         7571.764    -0.341
   4   3p3/2  3/2  -2   3      -2.38048335         4283.899     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.983
                                      (S)             0.988
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000088

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219996     -1761353.443    -0.992
   5   1s1/2  1/2  -1   2    -355.65219719      1761353.455     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531096      -154128.477    -0.999
   5   2s1/2  1/2  -1   2     -38.16528768       154128.591     0.999
                                                      0.114    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789688       -25845.776    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789038        -8615.595    -0.333
   5   2p1/2 -1/2   1   5     -31.72087111       -45066.560     0.332
   5   2p3/2  1/2  -2   3     -31.29788387         8614.929     0.333
   5   2p1/2  1/2   1   3     -31.72087751        45067.207    -0.332
   5   2p3/2  3/2  -2   2     -31.29787737        25845.795     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39527703       -21263.475    -1.000
   5   3s1/2  1/2  -1   3      -3.39520665        21263.477     1.000
                                                      0.001    -0.000

   5   3p3/2 -3/2  -2  15      -1.66113961        -2976.132    -1.000
   5   3p3/2 -1/2  -2   4      -1.66111581         -993.281    -0.332
   5   3p1/2 -1/2   1   5      -1.70938640        -5202.533     0.332
   5   3p3/2  1/2  -2   3      -1.66109203          990.814     0.335
   5   3p1/2  1/2   1   3      -1.70941017         5204.996    -0.334
   5   3p3/2  3/2  -2   3      -1.66106828         2976.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.127
                                      (S)             0.128
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000075

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972436     -2023733.744    -0.991
   6   1s1/2  1/2  -1   2    -392.05972233      2023733.748     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01572483      -180158.226    -0.998
   6   2s1/2  1/2  -1   2     -43.01574954       180158.081     0.998
                                                     -0.146     0.000

   6   2p3/2 -3/2  -2   9     -35.61970678       -30275.978    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971299       -10091.686    -0.333
   6   2p1/2 -1/2   1   5     -36.14000831       -53013.520     0.332
   6   2p3/2  1/2  -2   2     -35.61971919        10092.291     0.333
   6   2p1/2  1/2   1   2     -36.14000226        53012.941    -0.332
   6   2p3/2  3/2  -2   2     -35.61972539        30275.953     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95770487       -25419.086    -1.000
   6   3s1/2  1/2  -1   3      -3.95776655        25419.146     1.000
                                                      0.060    -0.000

   6   3p3/2 -3/2  -2  14      -2.03863331        -3606.814    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865294        -1201.305    -0.334
   6   3p1/2 -1/2   1   5      -2.10025743        -6336.007     0.334
   6   3p3/2  1/2  -2   3      -2.03867258         1203.246     0.332
   6   3p1/2  1/2   1   3      -2.10023768         6334.050    -0.332
   6   3p3/2  3/2  -2   3      -2.03869223         3606.831     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.081
                                      (S)            -0.081
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299462     -2312163.085    -0.990
   7   1s1/2  1/2  -1   2    -430.22300301      2312162.799     0.990
                                                     -0.286     0.000

   7   2s1/2 -1/2  -1   7     -48.06630043      -209115.468    -0.998
   7   2s1/2  1/2  -1   3     -48.06804231       209105.772     0.998
                                                     -9.696     0.000

   7   2p3/2 -3/2  -2   9     -40.12120062       -35187.736    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165481       -11707.863    -0.335
   7   2p1/2 -1/2   1   5     -40.75570672       -61904.055     0.333
   7   2p3/2  1/2  -2   3     -40.12210965        11750.216     0.331
   7   2p1/2  1/2   1   3     -40.75526195        61863.364    -0.330
   7   2p3/2  3/2  -2   3     -40.12256512        35186.099     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50296001       -29953.079    -1.000
   7   3s1/2  1/2  -1   3      -4.50704134        29957.310     1.000
                                                      4.231    -0.000

   7   3p3/2 -3/2  -2  14      -2.39521462        -4288.080    -1.000
   7   3p3/2 -1/2  -2   4      -2.39649166        -1371.842    -0.378
   7   3p1/2 -1/2   1   5      -2.47470525        -7627.479     0.378
   7   3p3/2  1/2  -2   4      -2.39781202         1496.600     0.286
   7   3p1/2  1/2   1   4      -2.47337880         7501.765    -0.286
   7   3p3/2  3/2  -2   3      -2.39918042         4289.037     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.726
                                      (S)            -5.751
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000373


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362477798
                  INT       -0.0362477798     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000292385
                  INT       -0.0000292385     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036296
                  INT        0.0000036296     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037379921
                  INT       -0.0037379921     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010055728
                  INT       -0.0010055728     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000046807
                  INT       -0.0000046807     RAT   1.0000000000
 IT   3  charge   DNS        0.0111649344
                  INT        0.0111649344     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012818278
                  INT       -0.0012818278     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000207297
                  INT        0.0000207297     RAT   1.0000000000
 IT   4  charge   DNS        0.0115576317
                  INT        0.0115576317     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010158654
                  INT       -0.0010158654     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000025774
                  INT        0.0000025774     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637532517
                  INT       -0.0637532517     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002753945
                  INT       -0.0002753945     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000108582
                  INT       -0.0000108582     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686080432
                  INT       -0.0686080432     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000535414
                  INT       -0.0000535414     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000518625
                  INT       -0.0000518625     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619259009
                  INT       -0.0619259009     RAT   1.0000000000
 IT   7  spin     DNS        0.0017240084
                  INT        0.0017240084     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002557908
                  INT       -0.0002557908     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200051118
 <SCF>:     TOTDOSEF    25.4204081211  TOTDOSEFX   25.4204081211

 <CHRDNS>:  TOTNOS       9.0200051118  DQ           0.0000051118
 <CHRDNS>:  TOTDOS      25.4204081211  TOTDOSX     25.4204081211


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000511 els.
 E_F CORRECTION     -0.00000020
 NEW FERMI ENERGY    0.70186380


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.2469   1.5299    0.0129  -0.0003   0.00015 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0176   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0039   0.0002  -0.00005  0.00000   -0.00
 sum   3.0173   2.9558    0.0354   0.0000  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330331 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0009  -0.0002  -0.00000  0.00000    -0.95 s      0.50
  p    1.9447   0.6502    0.0064  -0.0004  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1483   2.6149   -0.2135  -0.0056   0.01558 -0.00004     0.01 cor    0.49
  f    0.3566   0.0667    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  18.5548   3.8940   -0.2025  -0.0060   0.01550 -0.00004    -0.96 v+c   -0.47
 E_band         2.24110508 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.31 s      1.03
  p    1.7974   0.7175    0.0086  -0.0004  -0.00004 -0.00001    -0.01 ns    -0.01
  d   13.7366   3.5963   -0.0252  -0.0120   0.00441  0.00017     0.09 cor    1.02
  f    0.3464   0.0635    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  15.9821   4.9839   -0.0120  -0.0125   0.00436  0.00016    -1.23 v+c   -0.21
 E_band         2.88500700 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0002  -0.00000  0.00000    -1.28 s      0.99
  p    1.7426   0.7619    0.0094  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   11.5774   4.5954    0.0711  -0.0129   0.00119  0.00011     0.10 cor    0.98
  f    0.3352   0.0606    0.0035   0.0001  -0.00000  0.00001   -0.00
 sum  13.7562   6.0596    0.0850  -0.0134   0.00116  0.00011    -1.19 v+c   -0.20
 E_band         3.50640021 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0030  -0.0001  -0.00000  0.00000    -0.27 s      0.13
  p    1.3906   0.7388    0.0093  -0.0004  -0.00024  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1007  -0.0010  -0.00497 -0.00003    -0.00 cor    0.13
  f    0.2859   0.0697    0.0011  -0.0001  -0.00000 -0.00000    0.00
 sum  11.8363   3.9448    0.1141  -0.0015  -0.00520 -0.00003    -0.27 v+c   -0.14
 E_band         2.14752837 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0031  -0.0000  -0.00000  0.00000    -0.09 s     -0.08
  p    1.3437   0.7949    0.0098  -0.0003  -0.00023 -0.00000     0.00 ns     0.00
  d   15.7066   3.5845    0.1824   0.0018  -0.00630 -0.00015    -0.05 cor   -0.08
  f    0.2743   0.0666    0.0011  -0.0001  -0.00000 -0.00000    0.00
 sum  17.5156   5.0345    0.1963   0.0014  -0.00653 -0.00016    -0.14 v+c   -0.22
 E_band         2.78729298 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0032   0.0005  -0.00000 -0.00000     3.13 s     -5.75
  p    1.3431   0.8247    0.0096   0.0005  -0.00023 -0.00001    -0.01 ns     0.02
  d   22.8682   4.6098    0.4456   0.0593   0.01864 -0.00109    -0.68 cor   -5.73
  f    0.2631   0.0637    0.0011  -0.0001  -0.00000 -0.00000   -0.00
 sum  24.6729   6.1145    0.4595   0.0603   0.01841 -0.00110     2.43 v+c   -3.29
 E_band         3.44092245 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4204   9.0200             0.0072           -0.00025
 E_band         4.88220560 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955781216389598     
 <SCF>:   QEL    21.894000297088642     
 <SCF>:   QEL    22.983930965610487     
 <SCF>:   QEL    24.059626926870838     
 <SCF>:   QEL    21.944837890690302     
 <SCF>:   QEL    23.034456273106642     
 <SCF>:   QEL    24.114508533308985     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295742

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  9.6011D-05     B =  7.3250D-05
     rms-error for type  2:  V =  2.6926D-05     B =  1.0428D-04
     rms-error for type  3:  V =  4.4614D-05     B =  2.6820D-04
     rms-error for type  4:  V =  9.4965D-05     B =  4.1968D-04
     rms-error for type  5:  V =  3.9671D-05     B =  6.2863D-05
     rms-error for type  6:  V =  7.5686D-05     B =  1.6331D-04
     rms-error for type  7:  V =  2.1193D-04     B =  2.5640D-04
     iter.  91     average:  V =  2.1193D-04     B =  4.1968D-04

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  91 ERR 0.212E-03 0.420E-03 EF  0.70186 -0.00000 D  25.420 M   0.0072  -0.0003
     ETOT      -3094.24295742    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386473     2     2    core     -
          Al     1  13   2  s  1/2      -6.750920     2     4    core     -
          Al     1  13   2  p  1/2      -3.993970
          Al     1  13   2  p  3/2      -3.961652     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613122     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123239     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679146
          Ti     2  22   2  p  3/2     -31.256143     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677826
          Ti     2  22   3  p  3/2      -1.629757     6    18    core     -

          V      3  23   1  s  1/2    -392.025386     2     2    core     -
          V      3  23   2  s  1/2     -42.980605     2     4    core     -
          V      3  23   2  p  1/2     -36.104982
          V      3  23   2  p  3/2     -35.584688     6    10    core     -
          V      3  23   3  s  1/2      -3.927903     2    12    core     -
          V      3  23   3  p  1/2      -2.071930
          V      3  23   3  p  3/2      -2.010521     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202378     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047993     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736189
          Cr     4  24   2  p  3/2     -40.102599     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652200     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165299     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720874
          Ti     5  22   2  p  3/2     -31.297887     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661104     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140006
          V      6  23   2  p  3/2     -35.619716     6    10    core     -
          V      6  23   3  s  1/2      -3.957736     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223009     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067175     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755488
          Cr     7  24   2  p  3/2     -40.121887     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505001     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473996
          Cr     7  24   3  p  3/2      -2.397198     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647569      -345271.026    -0.997
   1   1s1/2  1/2  -1   2    -109.38646976       345271.032     0.997
                                                      0.007    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092310       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75091665        23335.477     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96165565        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165308        -1181.400    -0.333
   1   2p1/2 -1/2   1   5      -3.99396900        -6004.306     0.333
   1   2p3/2  1/2  -2   2      -3.96165050         1180.928     0.333
   1   2p1/2  1/2   1   3      -3.99397157         6004.778    -0.333
   1   2p3/2  3/2  -2   2      -3.96164793         3543.492     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    -355.61312385     -1761355.966    -0.992
   2   1s1/2  1/2  -1   2    -355.61312060      1761355.983     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12329157      -154130.179    -0.999
   2   2s1/2  1/2  -1   3     -38.12318734       154130.733     0.999
                                                      0.554    -0.000

   2   2p3/2 -3/2  -2  10     -31.25618439       -25846.575    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615653        -8616.967    -0.333
   2   2p1/2 -1/2   1   5     -31.67913264       -45066.994     0.332
   2   2p3/2  1/2  -2   3     -31.25612867         8614.115     0.333
   2   2p1/2  1/2   1   3     -31.67915998        45069.751    -0.332
   2   2p3/2  3/2  -2   2     -31.25610081        25846.669     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36155534       -21216.359    -1.000
   2   3s1/2  1/2  -1   3      -3.36124762        21216.298     1.000
                                                     -0.062     0.000

   2   3p3/2 -3/2  -2  14      -1.62990959        -2965.150    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980741         -993.715    -0.328
   2   3p1/2 -1/2   1   5      -1.67777596        -5179.704     0.327
   2   3p3/2  1/2  -2   3      -1.62970567          983.143     0.339
   2   3p1/2  1/2   1   3      -1.67787783         5190.289    -0.339
   2   3p3/2  3/2  -2   3      -1.62960435         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.506
                                      (S)             0.510
  *********************************************************


          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   8    -392.02538766     -2023733.297    -0.991
   3   1s1/2  1/2  -1   2    -392.02538346      2023733.341     0.991
                                                      0.043    -0.000

   3   2s1/2 -1/2  -1   7     -42.98073843      -180157.441    -0.998
   3   2s1/2  1/2  -1   3     -42.98047109       180158.896     0.998
                                                      1.454    -0.000

   3   2p3/2 -3/2  -2   9     -35.58479398       -30276.038    -0.998
   3   2p3/2 -1/2  -2   3     -35.58472345       -10095.495    -0.332
   3   2p1/2 -1/2   1   5     -36.10494716       -53010.274     0.331
   3   2p3/2  1/2  -2   3     -35.58465293        10088.617     0.333
   3   2p1/2  1/2   1   3     -36.10501624        53016.902    -0.332
   3   2p3/2  3/2  -2   3     -35.58458243        30276.284     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92825167       -25384.560    -1.000
   3   3s1/2  1/2  -1   3      -3.92755466        25384.130     1.000
                                                     -0.430     0.000

   3   3p3/2 -3/2  -2  14      -2.01086245        -3598.346    -1.000
   3   3p3/2 -1/2  -2   4      -2.01063298        -1210.867    -0.323
   3   3p1/2 -1/2   1   5      -2.07181711        -6309.057     0.323
   3   3p3/2  1/2  -2   3      -2.01040522         1188.362     0.343
   3   3p1/2  1/2   1   3      -2.07204551         6331.660    -0.343
   3   3p3/2  3/2  -2   3      -2.01017913         3598.246     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.062
                                      (S)             1.067
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000221

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20238061     -2312158.858    -0.990
   4   1s1/2  1/2  -1   2    -430.20237506      2312158.917     0.990
                                                      0.059    -0.000

   4   2s1/2 -1/2  -1   7     -48.04814721      -209107.921    -0.998
   4   2s1/2  1/2  -1   3     -48.04783815       209109.616     0.998
                                                      1.695    -0.000

   4   2p3/2 -3/2  -2   9     -40.10272073       -35186.286    -0.998
   4   2p3/2 -1/2  -2   3     -40.10263951       -11732.593    -0.332
   4   2p1/2 -1/2   1   5     -40.73614977       -61879.276     0.331
   4   2p3/2  1/2  -2   3     -40.10255831        11725.031     0.333
   4   2p1/2  1/2   1   3     -40.73622922        61886.547    -0.332
   4   2p3/2  3/2  -2   3     -40.10247713        35186.572     0.998
                                                     -0.004    -0.000

   4   3s1/2 -1/2  -1  11      -4.48807572       -29938.600    -1.000
   4   3s1/2  1/2  -1   3      -4.48734451        29937.920     1.000
                                                     -0.680     0.000

   4   3p3/2 -3/2  -2  13      -2.38116615        -4284.044    -1.000
   4   3p3/2 -1/2  -2   4      -2.38092696        -1439.349    -0.325
   4   3p1/2 -1/2   1   5      -2.45738860        -7550.144     0.325
   4   3p3/2  1/2  -2   3      -2.38068926         1416.935     0.341
   4   3p1/2  1/2   1   3      -2.45762728         7572.710    -0.341
   4   3p3/2  3/2  -2   3      -2.38045303         4283.892     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.069
                                      (S)             1.073
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000095

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220091     -1761353.445    -0.992
   5   1s1/2  1/2  -1   2    -355.65219817      1761353.458     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530974      -154128.482    -0.999
   5   2s1/2  1/2  -1   2     -38.16528778       154128.589     0.999
                                                      0.107    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789593       -25845.777    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788977        -8615.577    -0.333
   5   2p1/2 -1/2   1   5     -31.72087086       -45066.578     0.332
   5   2p3/2  1/2  -2   3     -31.29788362         8614.947     0.333
   5   2p1/2  1/2   1   3     -31.72087692        45067.191    -0.332
   5   2p3/2  3/2  -2   2     -31.29787746        25845.795     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39527511       -21263.473    -1.000
   5   3s1/2  1/2  -1   3      -3.39520851        21263.476     1.000
                                                      0.003    -0.000

   5   3p3/2 -3/2  -2  15      -1.66113776        -2976.132    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111519         -993.216    -0.332
   5   3p1/2 -1/2   1   5      -1.70938702        -5202.597     0.332
   5   3p3/2  1/2  -2   3      -1.66109265          990.877     0.334
   5   3p1/2  1/2   1   3      -1.70940954         5204.931    -0.334
   5   3p3/2  3/2  -2   3      -1.66107013         2976.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.121
                                      (S)             0.122
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000073

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972675     -2023733.748    -0.991
   6   1s1/2  1/2  -1   2    -392.05972480      2023733.751     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01572294      -180158.240    -0.998
   6   2s1/2  1/2  -1   2     -43.01575179       180158.073     0.998
                                                     -0.168     0.000

   6   2p3/2 -3/2  -2   9     -35.61970555       -30275.981    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971284       -10091.633    -0.333
   6   2p1/2 -1/2   1   5     -36.14000927       -53013.573     0.332
   6   2p3/2  1/2  -2   2     -35.61972014        10092.345     0.333
   6   2p1/2  1/2   1   2     -36.14000214        53012.891    -0.332
   6   2p3/2  3/2  -2   2     -35.61972744        30275.952     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95769973       -25419.081    -1.000
   6   3s1/2  1/2  -1   3      -3.95777211        25419.148     1.000
                                                      0.067    -0.000

   6   3p3/2 -3/2  -2  14      -2.03862830        -3606.813    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865142        -1201.133    -0.334
   6   3p1/2 -1/2   1   5      -2.10025942        -6336.180     0.334
   6   3p3/2  1/2  -2   3      -2.03867456         1203.419     0.332
   6   3p1/2  1/2   1   3      -2.10023617         6333.876    -0.332
   6   3p3/2  3/2  -2   3      -2.03869771         3606.831     1.000
                                                      0.000    -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: -0.00000004

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22300523     -2312163.096    -0.990
   7   1s1/2  1/2  -1   2    -430.22301374      2312162.808     0.990
                                                     -0.287     0.000

   7   2s1/2 -1/2  -1   7     -48.06629967      -209115.507    -0.998
   7   2s1/2  1/2  -1   3     -48.06805043       209105.762     0.998
                                                     -9.745     0.000

   7   2p3/2 -3/2  -2   9     -40.12120160       -35187.744    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165812       -11707.756    -0.335
   7   2p1/2 -1/2   1   5     -40.75571241       -61904.164     0.333
   7   2p3/2  1/2  -2   3     -40.12211528        11750.326     0.331
   7   2p1/2  1/2   1   3     -40.75526536        61863.265    -0.330
   7   2p3/2  3/2  -2   3     -40.12257309        35186.098     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50294957       -29953.071    -1.000
   7   3s1/2  1/2  -1   3      -4.50705209        29957.320     1.000
                                                      4.249    -0.000

   7   3p3/2 -3/2  -2  14      -2.39520440        -4288.078    -1.000
   7   3p3/2 -1/2  -2   4      -2.39648788        -1371.565    -0.378
   7   3p1/2 -1/2   1   5      -2.47470933        -7627.759     0.378
   7   3p3/2  1/2  -2   4      -2.39781512         1496.975     0.286
   7   3p1/2  1/2   1   4      -2.47337598         7501.388    -0.286
   7   3p3/2  3/2  -2   3      -2.39919092         4289.039     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -5.758
                                      (S)            -5.783
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000375


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362476628
                  INT       -0.0362476628     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000277076
                  INT       -0.0000277076     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000036502
                  INT        0.0000036502     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037378075
                  INT       -0.0037378075     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010192415
                  INT       -0.0010192415     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000039842
                  INT       -0.0000039842     RAT   1.0000000000
 IT   3  charge   DNS        0.0111653409
                  INT        0.0111653409     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012943641
                  INT       -0.0012943641     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000210883
                  INT        0.0000210883     RAT   1.0000000000
 IT   4  charge   DNS        0.0115579000
                  INT        0.0115579000     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010177838
                  INT       -0.0010177838     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000021523
                  INT        0.0000021523     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637529577
                  INT       -0.0637529577     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002708037
                  INT       -0.0002708037     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000108182
                  INT       -0.0000108182     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686075008
                  INT       -0.0686075008     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000395272
                  INT       -0.0000395272     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000524878
                  INT       -0.0000524878     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619245045
                  INT       -0.0619245045     RAT   1.0000000000
 IT   7  spin     DNS        0.0017564188
                  INT        0.0017564188     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002574344
                  INT       -0.0002574344     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200009367
 <SCF>:     TOTDOSEF    25.4203726317  TOTDOSEFX   25.4203726317

 <CHRDNS>:  TOTNOS       9.0200009367  DQ           0.0000009367
 <CHRDNS>:  TOTDOS      25.4203726317  TOTDOSX     25.4203726317


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000094 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.70186376


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.42 s      0.00
  p    1.2469   1.5299    0.0131  -0.0003   0.00015 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0178   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0039   0.0002  -0.00005  0.00000   -0.00
 sum   3.0173   2.9558    0.0358   0.0000  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0010  -0.0002  -0.00000  0.00000    -0.96 s      0.51
  p    1.9447   0.6502    0.0069  -0.0004  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1485   2.6149   -0.2148  -0.0057   0.01565 -0.00003     0.01 cor    0.51
  f    0.3566   0.0667    0.0037   0.0002  -0.00001  0.00001   -0.00
 sum  18.5550   3.8940   -0.2033  -0.0061   0.01556 -0.00004    -0.96 v+c   -0.46
 E_band         2.24110312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0010  -0.0002  -0.00000  0.00000    -1.33 s      1.07
  p    1.7975   0.7175    0.0090  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   13.7367   3.5963   -0.0235  -0.0123   0.00426  0.00017     0.09 cor    1.06
  f    0.3464   0.0635    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  15.9822   4.9839   -0.0099  -0.0128   0.00421  0.00017    -1.25 v+c   -0.19
 E_band         2.88500575 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0002  -0.00000  0.00000    -1.32 s      1.07
  p    1.7426   0.7619    0.0098  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.00
  d   11.5774   4.5954    0.0745  -0.0136   0.00099  0.00012     0.10 cor    1.07
  f    0.3352   0.0606    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  13.7563   6.0596    0.0888  -0.0141   0.00096  0.00011    -1.23 v+c   -0.16
 E_band         3.50639785 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0030  -0.0001  -0.00000  0.00000    -0.26 s      0.12
  p    1.3906   0.7388    0.0096  -0.0004  -0.00024  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1029  -0.0009  -0.00504 -0.00003    -0.00 cor    0.12
  f    0.2859   0.0697    0.0012  -0.0001   0.00000 -0.00000    0.00
 sum  11.8363   3.9448    0.1167  -0.0014  -0.00528 -0.00003    -0.26 v+c   -0.13
 E_band         2.14752767 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0031  -0.0000  -0.00000  0.00000    -0.07 s     -0.10
  p    1.3437   0.7949    0.0101  -0.0003  -0.00023 -0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.1854   0.0020  -0.00636 -0.00016    -0.05 cor   -0.10
  f    0.2743   0.0666    0.0011  -0.0001   0.00000 -0.00000    0.00
 sum  17.5156   5.0345    0.1998   0.0016  -0.00660 -0.00016    -0.12 v+c   -0.22
 E_band         2.78729499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0033   0.0005  -0.00000 -0.00000     3.16 s     -5.78
  p    1.3431   0.8247    0.0099   0.0005  -0.00023 -0.00001    -0.01 ns     0.02
  d   22.8680   4.6098    0.4486   0.0597   0.01885 -0.00110    -0.68 cor   -5.76
  f    0.2631   0.0637    0.0011  -0.0001   0.00000 -0.00000   -0.00
 sum  24.6727   6.1145    0.4629   0.0608   0.01863 -0.00111     2.46 v+c   -3.30
 E_band         3.44092275 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4204   9.0200             0.0072           -0.00025
 E_band         4.88220519 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955782983611041     
 <SCF>:   QEL    21.893996971594451     
 <SCF>:   QEL    22.983928768363672     
 <SCF>:   QEL    24.059622825588981     
 <SCF>:   QEL    21.944836815281754     
 <SCF>:   QEL    23.034459769820945     
 <SCF>:   QEL    24.114509520853172     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295745

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  6.4496D-05     B =  6.8774D-05
     rms-error for type  2:  V =  2.0648D-05     B =  8.6110D-05
     rms-error for type  3:  V =  2.9612D-05     B =  2.4095D-04
     rms-error for type  4:  V =  5.4547D-05     B =  3.9218D-04
     rms-error for type  5:  V =  6.2168D-05     B =  6.4019D-05
     rms-error for type  6:  V =  4.2604D-05     B =  1.7090D-04
     rms-error for type  7:  V =  2.1907D-04     B =  2.7238D-04
     iter.  92     average:  V =  2.1907D-04     B =  3.9218D-04

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  92 ERR 0.219E-03 0.392E-03 EF  0.70186 -0.00000 D  25.420 M   0.0072  -0.0003
     ETOT      -3094.24295745    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386476     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613140     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679154
          Ti     2  22   2  p  3/2     -31.256151     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361403     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677828
          Ti     2  22   3  p  3/2      -1.629758     6    18    core     -

          V      3  23   1  s  1/2    -392.025404     2     2    core     -
          V      3  23   2  s  1/2     -42.980613     2     4    core     -
          V      3  23   2  p  1/2     -36.104991
          V      3  23   2  p  3/2     -35.584697     6    10    core     -
          V      3  23   3  s  1/2      -3.927904     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202407     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736203
          Cr     4  24   2  p  3/2     -40.102612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457508
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652205     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165300     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720875
          Ti     5  22   2  p  3/2     -31.297888     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395243     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059734     2     2    core     -
          V      6  23   2  s  1/2     -43.015739     2     4    core     -
          V      6  23   2  p  1/2     -36.140008
          V      6  23   2  p  3/2     -35.619719     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223039     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067186     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755502
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505002     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647825      -345271.026    -0.997
   1   1s1/2  1/2  -1   2    -109.38647309       345271.031     0.997
                                                      0.005    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092728       -23335.482    -1.000
   1   2s1/2  1/2  -1   2      -6.75092179        23335.478     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96165952        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165734        -1181.364    -0.333
   1   2p1/2 -1/2   1   5      -3.99397366        -6004.343     0.333
   1   2p3/2  1/2  -2   3      -3.96165517         1180.964     0.333
   1   2p1/2  1/2   1   2      -3.99397584         6004.742    -0.333
   1   2p3/2  3/2  -2   2      -3.96165299         3543.492     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    -355.61314104     -1761355.980    -0.992
   2   1s1/2  1/2  -1   2    -355.61313803      1761355.998     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330262      -154130.173    -0.999
   2   2s1/2  1/2  -1   3     -38.12318995       154130.775     0.999
                                                      0.602    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619565       -25846.575    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616559        -8617.081    -0.333
   2   2p1/2 -1/2   1   5     -31.67913961       -45066.893     0.332
   2   2p3/2  1/2  -2   3     -31.25613553         8614.004     0.333
   2   2p1/2  1/2   1   3     -31.67916910        45069.867    -0.332
   2   2p3/2  3/2  -2   2     -31.25610547        25846.677     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36156929       -21216.367    -1.000
   2   3s1/2  1/2  -1   3      -3.36123613        21216.300     1.000
                                                     -0.066     0.000

   2   3p3/2 -3/2  -2  14      -1.62992334        -2965.151    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981269         -994.161    -0.327
   2   3p1/2 -1/2   1   5      -1.67777299        -5179.260     0.327
   2   3p3/2  1/2  -2   3      -1.62970254          982.715     0.339
   2   3p1/2  1/2   1   3      -1.67788327         5190.720    -0.339
   2   3p3/2  3/2  -2   3      -1.62959289         2965.134     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.549
                                      (S)             0.554
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000283

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02540617     -2023733.311    -0.991
   3   1s1/2  1/2  -1   2    -392.02540224      2023733.358     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98076368      -180157.365    -0.998
   3   2s1/2  1/2  -1   3     -42.98046138       180159.015     0.998
                                                      1.650    -0.000

   3   2p3/2 -3/2  -2   9     -35.58481664       -30276.027    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473699       -10095.941    -0.332
   3   2p1/2 -1/2   1   5     -36.10495179       -53009.854     0.331
   3   2p3/2  1/2  -2   3     -35.58465735        10088.175     0.333
   3   2p1/2  1/2   1   3     -36.10502979        53017.338    -0.332
   3   2p3/2  3/2  -2   3     -35.58457775        30276.306     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92829835       -25384.599    -1.000
   3   3s1/2  1/2  -1   3      -3.92751046        25384.104     1.000
                                                     -0.496     0.000

   3   3p3/2 -3/2  -2  14      -2.01090797        -3598.356    -1.000
   3   3p3/2 -1/2  -2   4      -2.01064845        -1212.380    -0.322
   3   3p1/2 -1/2   1   5      -2.07180392        -6307.540     0.322
   3   3p3/2  1/2  -2   3      -2.01039112         1186.952     0.344
   3   3p1/2  1/2   1   3      -2.07206198         6333.081    -0.344
   3   3p3/2  3/2  -2   3      -2.01013593         3598.240     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.195
                                      (S)             1.202
  *********************************************************


          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    -430.20240999     -2312158.879    -0.990
   4   1s1/2  1/2  -1   2    -430.20240429      2312158.952     0.990
                                                      0.073    -0.000

   4   2s1/2 -1/2  -1   7     -48.04820166      -209107.713    -0.998
   4   2s1/2  1/2  -1   3     -48.04780583       209109.895     0.998
                                                      2.181    -0.000

   4   2p3/2 -3/2  -2   9     -40.10276777       -35186.253    -0.998
   4   2p3/2 -1/2  -2   3     -40.10266392       -11733.650    -0.332
   4   2p1/2 -1/2   1   5     -40.73615201       -61878.278     0.331
   4   2p3/2  1/2  -2   3     -40.10256010        11723.982     0.333
   4   2p1/2  1/2   1   3     -40.73625357        61887.572    -0.332
   4   2p3/2  3/2  -2   3     -40.10245631        35186.621     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48817912       -29938.722    -1.000
   4   3s1/2  1/2  -1   3      -4.48724522        29937.817     1.000
                                                     -0.905     0.000

   4   3p3/2 -3/2  -2  13      -2.38126632        -4284.072    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096069        -1442.534    -0.323
   4   3p1/2 -1/2   1   5      -2.45735857        -7546.938     0.322
   4   3p3/2  1/2  -2   3      -2.38065750         1413.942     0.344
   4   3p1/2  1/2   1   3      -2.45766307         7575.733    -0.343
   4   3p3/2  3/2  -2   3      -2.38035669         4283.869     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.343
                                      (S)             1.349
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000118

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220603     -1761353.453    -0.992
   5   1s1/2  1/2  -1   2    -355.65220337      1761353.465     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530830      -154128.499    -0.999
   5   2s1/2  1/2  -1   2     -38.16529077       154128.583     0.999
                                                      0.084    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789534       -25845.780    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789036        -8615.518    -0.333
   5   2p1/2 -1/2   1   5     -31.72087263       -45066.639     0.332
   5   2p3/2  1/2  -2   3     -31.29788537         8615.007     0.333
   5   2p1/2  1/2   1   3     -31.72087755        45067.136    -0.332
   5   2p3/2  3/2  -2   2     -31.29788039        25845.794     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39527018       -21263.469    -1.000
   5   3s1/2  1/2  -1   3      -3.39521622        21263.476     1.000
                                                      0.007    -0.000

   5   3p3/2 -3/2  -2  15      -1.66113296        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111453         -993.001    -0.332
   5   3p1/2 -1/2   1   5      -1.70939048        -5202.812     0.332
   5   3p3/2  1/2  -2   3      -1.66109613          991.091     0.334
   5   3p1/2  1/2   1   3      -1.70940886         5204.717    -0.334
   5   3p3/2  3/2  -2   3      -1.66107773         2976.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.102
                                      (S)             0.103
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000067

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973482     -2023733.759    -0.991
   6   1s1/2  1/2  -1   2    -392.05973311      2023733.761     0.991
                                                      0.002     0.000

   6   2s1/2 -1/2  -1   7     -43.01571774      -180158.288    -0.998
   6   2s1/2  1/2  -1   2     -43.01576083       180158.044     0.998
                                                     -0.245     0.000

   6   2p3/2 -3/2  -2   9     -35.61970246       -30275.990    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971351       -10091.451    -0.333
   6   2p1/2 -1/2   1   5     -36.14001370       -53013.754     0.332
   6   2p3/2  1/2  -2   3     -35.61972456        10092.529     0.333
   6   2p1/2  1/2   1   2     -36.14000289        53012.719    -0.332
   6   2p3/2  3/2  -2   2     -35.61973561        30275.948     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95768250       -25419.069    -1.000
   6   3s1/2  1/2  -1   3      -3.95779167        25419.158     1.000
                                                      0.089    -0.000

   6   3p3/2 -3/2  -2  14      -2.03861145        -3606.810    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864655        -1200.543    -0.335
   6   3p1/2 -1/2   1   5      -2.10026662        -6336.773     0.335
   6   3p3/2  1/2  -2   3      -2.03868170         1204.014     0.332
   6   3p1/2  1/2   1   3      -2.10023133         6333.278    -0.332
   6   3p3/2  3/2  -2   3      -2.03871688         3606.834     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.153
                                      (S)            -0.154
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000012

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303405     -2312163.125    -0.990
   7   1s1/2  1/2  -1   2    -430.22304297      2312162.832     0.990
                                                     -0.292     0.000

   7   2s1/2 -1/2  -1   7     -48.06629532      -209115.631    -0.998
   7   2s1/2  1/2  -1   3     -48.06807727       209105.714     0.998
                                                     -9.916     0.000

   7   2p3/2 -3/2  -2   9     -40.12120264       -35187.767    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166731       -11707.381    -0.335
   7   2p1/2 -1/2   1   5     -40.75572989       -61904.542     0.334
   7   2p3/2  1/2  -2   3     -40.12213264        11750.712     0.331
   7   2p1/2  1/2   1   3     -40.75527486        61862.911    -0.330
   7   2p3/2  3/2  -2   3     -40.12259864        35186.092     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50291362       -29953.046    -1.000
   7   3s1/2  1/2  -1   3      -4.50709035        29957.360     1.000
                                                      4.314    -0.000

   7   3p3/2 -3/2  -2  14      -2.39516920        -4288.073    -1.000
   7   3p3/2 -1/2  -2   4      -2.39647519        -1370.597    -0.379
   7   3p1/2 -1/2   1   5      -2.47472418        -7628.738     0.379
   7   3p3/2  1/2  -2   4      -2.39782650         1498.293     0.285
   7   3p1/2  1/2   1   4      -2.47336666         7500.067    -0.285
   7   3p3/2  3/2  -2   3      -2.39922820         4289.048     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.870
                                      (S)            -5.895
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000382


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362477504
                  INT       -0.0362477504     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000229783
                  INT       -0.0000229783     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000037242
                  INT        0.0000037242     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037361680
                  INT       -0.0037361680     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010643700
                  INT       -0.0010643700     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000018091
                  INT       -0.0000018091     RAT   1.0000000000
 IT   3  charge   DNS        0.0111652902
                  INT        0.0111652902     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013369251
                  INT       -0.0013369251     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000222688
                  INT        0.0000222688     RAT   1.0000000000
 IT   4  charge   DNS        0.0115562675
                  INT        0.0115562675     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010261803
                  INT       -0.0010261803     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007978
                  INT        0.0000007978     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637536504
                  INT       -0.0637536504     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002569794
                  INT       -0.0002569794     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000107130
                  INT       -0.0000107130     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686081245
                  INT       -0.0686081245     RAT   1.0000000000
 IT   6  spin     DNS        0.0000047970
                  INT        0.0000047970     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000546256
                  INT       -0.0000546256     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619222202
                  INT       -0.0619222202     RAT   1.0000000000
 IT   7  spin     DNS        0.0018620978
                  INT        0.0018620978     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002631672
                  INT       -0.0002631672     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200168642
 <SCF>:     TOTDOSEF    25.4201036903  TOTDOSEFX   25.4201036903

 <CHRDNS>:  TOTNOS       9.0200168642  DQ           0.0000168642
 <CHRDNS>:  TOTDOS      25.4201036903  TOTDOSX     25.4201036903


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001686 els.
 E_F CORRECTION     -0.00000066
 NEW FERMI ENERGY    0.70186310


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.41 s      0.00
  p    1.2469   1.5299    0.0139  -0.0003   0.00015 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0185   0.0003  -0.00029 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0041   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0374   0.0001  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330216 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0010  -0.0002  -0.00000  0.00000    -0.97 s      0.55
  p    1.9446   0.6502    0.0083  -0.0004  -0.00009 -0.00001    -0.01 ns    -0.00
  d   16.1485   2.6149   -0.2193  -0.0060   0.01590 -0.00003     0.01 cor    0.55
  f    0.3566   0.0667    0.0038   0.0002  -0.00001  0.00001   -0.00
 sum  18.5549   3.8940   -0.2062  -0.0063   0.01580 -0.00003    -0.98 v+c   -0.43
 E_band         2.24110095 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0010  -0.0003  -0.00000  0.00000    -1.41 s      1.20
  p    1.7974   0.7175    0.0104  -0.0005  -0.00005 -0.00001    -0.01 ns    -0.01
  d   13.7363   3.5963   -0.0184  -0.0132   0.00381  0.00019     0.10 cor    1.20
  f    0.3464   0.0635    0.0038   0.0002  -0.00001  0.00001   -0.00
 sum  15.9818   4.9839   -0.0032  -0.0138   0.00375  0.00019    -1.32 v+c   -0.12
 E_band         2.88500346 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0003  -0.00000  0.00000    -1.47 s      1.35
  p    1.7426   0.7619    0.0112  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5772   4.5954    0.0854  -0.0157   0.00036  0.00014     0.12 cor    1.34
  f    0.3352   0.0606    0.0037   0.0002  -0.00001  0.00001   -0.00
 sum  13.7560   6.0596    0.1013  -0.0162   0.00032  0.00013    -1.36 v+c   -0.02
 E_band         3.50639397 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0032  -0.0001  -0.00000  0.00000    -0.22 s      0.10
  p    1.3906   0.7388    0.0107  -0.0004  -0.00025  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1098  -0.0007  -0.00530 -0.00003    -0.00 cor    0.10
  f    0.2859   0.0697    0.0013  -0.0001   0.00001 -0.00000    0.00
 sum  11.8362   3.9448    0.1250  -0.0012  -0.00554 -0.00003    -0.22 v+c   -0.11
 E_band         2.14752720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0033  -0.0000  -0.00000  0.00000    -0.00 s     -0.15
  p    1.3437   0.7949    0.0112  -0.0003  -0.00025  0.00000     0.00 ns     0.00
  d   15.7066   3.5845    0.1955   0.0027  -0.00660 -0.00017    -0.06 cor   -0.15
  f    0.2743   0.0666    0.0012  -0.0001   0.00001 -0.00000    0.00
 sum  17.5157   5.0345    0.2112   0.0023  -0.00684 -0.00017    -0.06 v+c   -0.21
 E_band         2.78729252 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0034   0.0006  -0.00000 -0.00000     3.26 s     -5.90
  p    1.3431   0.8247    0.0109   0.0006  -0.00024 -0.00001    -0.01 ns     0.03
  d   22.8676   4.6098    0.4591   0.0613   0.01957 -0.00112    -0.70 cor   -5.87
  f    0.2631   0.0637    0.0012  -0.0001   0.00001 -0.00000   -0.00
 sum  24.6722   6.1145    0.4746   0.0623   0.01934 -0.00113     2.55 v+c   -3.32
 E_band         3.44091665 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4201   9.0200             0.0070           -0.00025
 E_band         4.88220047 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955783037143627     
 <SCF>:   QEL    21.893996125077763     
 <SCF>:   QEL    22.983928786372509     
 <SCF>:   QEL    24.059622518890443     
 <SCF>:   QEL    21.944839639475482     
 <SCF>:   QEL    23.034459184889048     
 <SCF>:   QEL    24.114504827576582     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295756

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  5.9093D-05     B =  5.5634D-05
     rms-error for type  2:  V =  2.3493D-05     B =  3.5555D-05
     rms-error for type  3:  V =  3.2728D-05     B =  1.5767D-04
     rms-error for type  4:  V =  4.5065D-05     B =  3.0555D-04
     rms-error for type  5:  V =  3.0735D-05     B =  6.5795D-05
     rms-error for type  6:  V =  5.5869D-05     B =  1.9250D-04
     rms-error for type  7:  V =  1.6613D-04     B =  3.2453D-04
     iter.  93     average:  V =  1.6613D-04     B =  3.2453D-04

     execution time for last iteration        13.244 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  93 ERR 0.166E-03 0.325E-03 EF  0.70186 -0.00000 D  25.420 M   0.0070  -0.0002
     ETOT      -3094.24295756    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613135     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679154
          Ti     2  22   2  p  3/2     -31.256150     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025399     2     2    core     -
          V      3  23   2  s  1/2     -42.980612     2     4    core     -
          V      3  23   2  p  1/2     -36.104990
          V      3  23   2  p  3/2     -35.584696     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202407     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736205
          Cr     4  24   2  p  3/2     -40.102614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059739     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223041     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755506
          Cr     7  24   2  p  3/2     -40.121905     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397200     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648351      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647889       345271.032     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093193       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092713        23335.479     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96166406        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166218        -1181.337    -0.333
   1   2p1/2 -1/2   1   5      -3.99397879        -6004.370     0.333
   1   2p3/2  1/2  -2   4      -3.96166029         1180.991     0.333
   1   2p1/2  1/2   1   2      -3.99398068         6004.716    -0.333
   1   2p3/2  3/2  -2   2      -3.96165840         3543.492     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    -355.61313684     -1761355.974    -0.992
   2   1s1/2  1/2  -1   2    -355.61313400      1761355.992     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330624      -154130.147    -0.999
   2   2s1/2  1/2  -1   3     -38.12318695       154130.787     0.999
                                                      0.639    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619808       -25846.570    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616629        -8617.169    -0.333
   2   2p1/2 -1/2   1   5     -31.67913857       -45066.805     0.332
   2   2p3/2  1/2  -2   3     -31.25613450         8613.915     0.333
   2   2p1/2  1/2   1   3     -31.67916975        45069.949    -0.332
   2   2p3/2  3/2  -2   2     -31.25610272        25846.679     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158101       -21216.371    -1.000
   2   3s1/2  1/2  -1   3      -3.36122795        21216.300     1.000
                                                     -0.070     0.000

   2   3p3/2 -3/2  -2  14      -1.62993484        -2965.153    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981755         -994.509    -0.327
   2   3p1/2 -1/2   1   5      -1.67777142        -5178.912     0.327
   2   3p3/2  1/2  -2   3      -1.62970084          982.382     0.340
   2   3p1/2  1/2   1   3      -1.67788827         5191.055    -0.340
   2   3p3/2  3/2  -2   3      -1.62958469         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.588
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000299

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02540118     -2023733.303    -0.991
   3   1s1/2  1/2  -1   2    -392.02539746      2023733.354     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077754      -180157.277    -0.998
   3   2s1/2  1/2  -1   3     -42.98044680       180159.087     0.998
                                                      1.810    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482693       -30276.011    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473985       -10096.303    -0.332
   3   2p1/2 -1/2   1   5     -36.10494728       -53009.502     0.331
   3   2p3/2  1/2  -2   3     -35.58465279        10087.813     0.333
   3   2p1/2  1/2   1   3     -36.10503254        53017.682    -0.332
   3   2p3/2  3/2  -2   3     -35.58456577        30276.317     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92833657       -25384.627    -1.000
   3   3s1/2  1/2  -1   3      -3.92747476        25384.079     1.000
                                                     -0.549     0.000

   3   3p3/2 -3/2  -2  14      -2.01094519        -3598.362    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066119        -1213.614    -0.321
   3   3p1/2 -1/2   1   5      -2.07179343        -6306.300     0.321
   3   3p3/2  1/2  -2   3      -2.01037981         1185.809     0.345
   3   3p1/2  1/2   1   3      -2.07207562         6334.230    -0.345
   3   3p3/2  3/2  -2   3      -2.01010099         3598.234     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:  0.00000269

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240950     -2312158.868    -0.990
   4   1s1/2  1/2  -1   2    -430.20240367      2312158.952     0.990
                                                      0.084    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824071      -209107.505    -0.998
   4   2s1/2  1/2  -1   3     -48.04777196       209110.095     0.998
                                                      2.590    -0.000

   4   2p3/2 -3/2  -2   9     -40.10279857       -35186.218    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267569       -11734.536    -0.332
   4   2p1/2 -1/2   1   5     -40.73614499       -61877.424     0.331
   4   2p3/2  1/2  -2   3     -40.10255286        11723.098     0.333
   4   2p1/2  1/2   1   3     -40.73626513        61888.419    -0.332
   4   2p3/2  3/2  -2   3     -40.10243008        35186.655     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48826620       -29938.823    -1.000
   4   3s1/2  1/2  -1   3      -4.48716186        29937.731     1.000
                                                     -1.092     0.000

   4   3p3/2 -3/2  -2  13      -2.38135056        -4284.095    -1.000
   4   3p3/2 -1/2  -2   4      -2.38098888        -1445.231    -0.321
   4   3p1/2 -1/2   1   5      -2.45733348        -7544.223     0.320
   4   3p3/2  1/2  -2   3      -2.38063061         1411.443     0.346
   4   3p1/2  1/2   1   3      -2.45769333         7578.257    -0.345
   4   3p3/2  3/2  -2   3      -2.38027565         4283.850     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.575
                                      (S)             1.582
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000137

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220940     -1761353.455    -0.992
   5   1s1/2  1/2  -1   2    -355.65220676      1761353.467     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530811      -154128.514    -0.999
   5   2s1/2  1/2  -1   2     -38.16529483       154128.574     0.999
                                                      0.061    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789576       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789189        -8615.461    -0.333
   5   2p1/2 -1/2   1   5     -31.72087529       -45066.695     0.332
   5   2p3/2  1/2  -2   3     -31.29788803         8615.065     0.333
   5   2p1/2  1/2   1   3     -31.72087910        45067.081    -0.332
   5   2p3/2  3/2  -2   2     -31.29788416        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526520       -21263.468    -1.000
   5   3s1/2  1/2  -1   3      -3.39522350        21263.479     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112805        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111364         -992.792    -0.332
   5   3p1/2 -1/2   1   5      -1.70939360        -5203.022     0.332
   5   3p3/2  1/2  -2   3      -1.66109925          991.299     0.334
   5   3p1/2  1/2   1   3      -1.70940796         5204.509    -0.334
   5   3p3/2  3/2  -2   3      -1.66108487         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000061

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05974015     -2023733.763    -0.991
   6   1s1/2  1/2  -1   2    -392.05973862      2023733.763     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01571396      -180158.333    -0.998
   6   2s1/2  1/2  -1   2     -43.01577177       180158.008     0.998
                                                     -0.325     0.000

   6   2p3/2 -3/2  -2   9     -35.61970045       -30275.998    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971538       -10091.262    -0.333
   6   2p1/2 -1/2   1   5     -36.14001942       -53013.937     0.332
   6   2p3/2  1/2  -2   3     -35.61973030        10092.718     0.333
   6   2p1/2  1/2   1   2     -36.14000482        53012.538    -0.332
   6   2p3/2  3/2  -2   2     -35.61974523        30275.942     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95766494       -25419.061    -1.000
   6   3s1/2  1/2  -1   3      -3.95781214        25419.175     1.000
                                                      0.114    -0.000

   6   3p3/2 -3/2  -2  14      -2.03859419        -3606.808    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864166        -1199.934    -0.335
   6   3p1/2 -1/2   1   5      -2.10027424        -6337.386     0.335
   6   3p3/2  1/2  -2   3      -2.03868921         1204.630     0.331
   6   3p1/2  1/2   1   3      -2.10022650         6332.660    -0.331
   6   3p3/2  3/2  -2   3      -2.03873683         3606.838     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.210
                                      (S)            -0.211
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000021

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303671     -2312163.124    -0.990
   7   1s1/2  1/2  -1   2    -430.22304602      2312162.826     0.990
                                                     -0.298     0.000

   7   2s1/2 -1/2  -1   7     -48.06628283      -209115.724    -0.998
   7   2s1/2  1/2  -1   3     -48.06809860       209105.622     0.998
                                                    -10.103     0.000

   7   2p3/2 -3/2  -2   9     -40.12119369       -35187.782    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166719       -11706.971    -0.335
   7   2p1/2 -1/2   1   5     -40.75573858       -61904.936     0.334
   7   2p3/2  1/2  -2   3     -40.12214138        11751.127     0.331
   7   2p1/2  1/2   1   3     -40.75527488        61862.512    -0.330
   7   2p3/2  3/2  -2   3     -40.12261626        35186.076     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50287486       -29953.020    -1.000
   7   3s1/2  1/2  -1   3      -4.50713152        29957.408     1.000
                                                      4.388    -0.000

   7   3p3/2 -3/2  -2  14      -2.39513114        -4288.067    -1.000
   7   3p3/2 -1/2  -2   4      -2.39646130        -1369.560    -0.380
   7   3p1/2 -1/2   1   5      -2.47473997        -7629.789     0.380
   7   3p3/2  1/2  -2   4      -2.39783849         1499.713     0.284
   7   3p1/2  1/2   1   4      -2.47335646         7498.643    -0.284
   7   3p3/2  3/2  -2   3      -2.39926807         4289.059     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.987
                                      (S)            -6.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000390


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362475777
                  INT       -0.0362475777     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000196159
                  INT       -0.0000196159     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038076
                  INT        0.0000038076     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037348350
                  INT       -0.0037348350     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011054269
                  INT       -0.0011054269     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001958
                  INT       -0.0000001958     RAT   1.0000000000
 IT   3  charge   DNS        0.0111660515
                  INT        0.0111660515     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013793932
                  INT       -0.0013793932     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000233432
                  INT        0.0000233432     RAT   1.0000000000
 IT   4  charge   DNS        0.0115560433
                  INT        0.0115560433     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010398646
                  INT       -0.0010398646     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003103
                  INT       -0.0000003103     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637534629
                  INT       -0.0637534629     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002482218
                  INT       -0.0002482218     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106742
                  INT       -0.0000106742     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686074984
                  INT       -0.0686074984     RAT   1.0000000000
 IT   6  spin     DNS        0.0000397300
                  INT        0.0000397300     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000567682
                  INT       -0.0000567682     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619187509
                  INT       -0.0619187509     RAT   1.0000000000
 IT   7  spin     DNS        0.0019546757
                  INT        0.0019546757     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002692211
                  INT       -0.0002692211     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200202581
 <SCF>:     TOTDOSEF    25.4199723300  TOTDOSEFX   25.4199723300

 <CHRDNS>:  TOTNOS       9.0200202581  DQ           0.0000202581
 <CHRDNS>:  TOTDOS      25.4199723300  TOTDOSX     25.4199723300


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002026 els.
 E_F CORRECTION     -0.00000080
 NEW FERMI ENERGY    0.70186230


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0145  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0191   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0389   0.0001  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330152 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0094  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1487   2.6149   -0.2248  -0.0062   0.01620 -0.00002     0.01 cor    0.58
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5552   3.8940   -0.2104  -0.0066   0.01609 -0.00003    -0.99 v+c   -0.41
 E_band         2.24110190 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.47 s      1.31
  p    1.7974   0.7175    0.0115  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7363   3.5963   -0.0149  -0.0141   0.00348  0.00021     0.11 cor    1.30
  f    0.3464   0.0635    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  15.9817   4.9839    0.0015  -0.0147   0.00342  0.00020    -1.38 v+c   -0.07
 E_band         2.88500183 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.60 s      1.58
  p    1.7426   0.7619    0.0123  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5771   4.5954    0.0946  -0.0175  -0.00016  0.00015     0.13 cor    1.57
  f    0.3352   0.0606    0.0038   0.0002  -0.00001  0.00001   -0.00
 sum  13.7559   6.0596    0.1117  -0.0181  -0.00021  0.00015    -1.48 v+c    0.10
 E_band         3.50638845 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.19 s      0.08
  p    1.3906   0.7388    0.0117  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1160  -0.0005  -0.00555 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1324  -0.0011  -0.00579 -0.00003    -0.18 v+c   -0.10
 E_band         2.14752450 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.06 s     -0.21
  p    1.3437   0.7949    0.0120  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7066   3.5845    0.2051   0.0033  -0.00685 -0.00018    -0.06 cor   -0.21
  f    0.2742   0.0666    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  17.5157   5.0345    0.2219   0.0029  -0.00709 -0.00018    -0.00 v+c   -0.21
 E_band         2.78729135 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0035   0.0006  -0.00000 -0.00000     3.36 s     -6.01
  p    1.3431   0.8247    0.0118   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8670   4.6098    0.4701   0.0628   0.02020 -0.00114    -0.71 cor   -5.99
  f    0.2631   0.0637    0.0013  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6717   6.1145    0.4868   0.0639   0.01996 -0.00115     2.63 v+c   -3.35
 E_band         3.44090747 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219457 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788037615186     
 <SCF>:   QEL    21.894000999179504     
 <SCF>:   QEL    22.983930049796815     
 <SCF>:   QEL    24.059618150756513     
 <SCF>:   QEL    21.944839802587239     
 <SCF>:   QEL    23.034462128823481     
 <SCF>:   QEL    24.114493579019932     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295766

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  9.9677D-06     B =  4.5941D-05
     rms-error for type  2:  V =  2.7814D-05     B =  2.5484D-05
     rms-error for type  3:  V =  2.5541D-05     B =  9.9721D-05
     rms-error for type  4:  V =  4.4820D-05     B =  2.3762D-04
     rms-error for type  5:  V =  1.8793D-05     B =  5.9451D-05
     rms-error for type  6:  V =  2.0604D-05     B =  2.0212D-04
     rms-error for type  7:  V =  3.0540D-05     B =  3.7046D-04
     iter.  94     average:  V =  4.4820D-05     B =  3.7046D-04

     execution time for last iteration        13.237 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  94 ERR 0.448E-04 0.370E-03 EF  0.70186 -0.00000 D  25.420 M   0.0070  -0.0003
     ETOT      -3094.24295766    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386482     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961662     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613133     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679153
          Ti     2  22   2  p  3/2     -31.256149     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025397     2     2    core     -
          V      3  23   2  s  1/2     -42.980611     2     4    core     -
          V      3  23   2  p  1/2     -36.104989
          V      3  23   2  p  3/2     -35.584695     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202404     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736204
          Cr     4  24   2  p  3/2     -40.102613     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165302     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059739     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223039     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067190     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755505
          Cr     7  24   2  p  3/2     -40.121904     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648390      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647937       345271.032     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093226       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092758        23335.479     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96166437        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166254        -1181.333    -0.333
   1   2p1/2 -1/2   1   5      -3.99397920        -6004.374     0.333
   1   2p3/2  1/2  -2   4      -3.96166070         1180.996     0.333
   1   2p1/2  1/2   1   2      -3.99398103         6004.712    -0.333
   1   2p3/2  3/2  -2   2      -3.96165886         3543.492     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    -355.61313466     -1761355.972    -0.992
   2   1s1/2  1/2  -1   2    -355.61313186      1761355.991     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330610      -154130.141    -0.999
   2   2s1/2  1/2  -1   3     -38.12318546       154130.788     0.999
                                                      0.647    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619764       -25846.569    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616550        -8617.187    -0.333
   2   2p1/2 -1/2   1   5     -31.67913742       -45066.786     0.332
   2   2p3/2  1/2  -2   3     -31.25613337         8613.897     0.333
   2   2p1/2  1/2   1   3     -31.67916895        45069.965    -0.332
   2   2p3/2  3/2  -2   2     -31.25610124        25846.679     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158293       -21216.370    -1.000
   2   3s1/2  1/2  -1   3      -3.36122584        21216.299     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.62993674        -2965.153    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981811         -994.579    -0.327
   2   3p1/2 -1/2   1   5      -1.67777068        -5178.841     0.327
   2   3p3/2  1/2  -2   3      -1.62970008          982.314     0.340
   2   3p1/2  1/2   1   3      -1.67788886         5191.122    -0.340
   2   3p3/2  3/2  -2   3      -1.62958261         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.590
                                      (S)             0.594
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000302

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02539884     -2023733.300    -0.991
   3   1s1/2  1/2  -1   2    -392.02539515      2023733.352     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077957      -180157.258    -0.998
   3   2s1/2  1/2  -1   3     -42.98044291       180159.101     0.998
                                                      1.843    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482816       -30276.008    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473953       -10096.378    -0.332
   3   2p1/2 -1/2   1   5     -36.10494543       -53009.428     0.331
   3   2p3/2  1/2  -2   3     -35.58465093        10087.737     0.333
   3   2p1/2  1/2   1   3     -36.10503220        53017.753    -0.332
   3   2p3/2  3/2  -2   3     -35.58456237        30276.320     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92834414       -25384.632    -1.000
   3   3s1/2  1/2  -1   3      -3.92746697        25384.072     1.000
                                                     -0.560     0.000

   3   3p3/2 -3/2  -2  14      -2.01095259        -3598.363    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066350        -1213.871    -0.321
   3   3p1/2 -1/2   1   5      -2.07179091        -6306.041     0.321
   3   3p3/2  1/2  -2   3      -2.01037713         1185.572     0.346
   3   3p1/2  1/2   1   3      -2.07207812         6334.469    -0.345
   3   3p3/2  3/2  -2   3      -2.01009339         3598.232     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.327
                                      (S)             1.334
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000274

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240727     -2312158.864    -0.990
   4   1s1/2  1/2  -1   2    -430.20240140      2312158.951     0.990
                                                      0.087    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824778      -209107.458    -0.998
   4   2s1/2  1/2  -1   3     -48.04776352       209110.135     0.998
                                                      2.677    -0.000

   4   2p3/2 -3/2  -2   9     -40.10280378       -35186.209    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267686       -11734.724    -0.332
   4   2p1/2 -1/2   1   5     -40.73614214       -61877.242     0.331
   4   2p3/2  1/2  -2   3     -40.10254998        11722.910     0.333
   4   2p1/2  1/2   1   3     -40.73626625        61888.598    -0.332
   4   2p3/2  3/2  -2   3     -40.10242316        35186.661     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48828442       -29938.843    -1.000
   4   3s1/2  1/2  -1   3      -4.48714378        29937.711     1.000
                                                     -1.132     0.000

   4   3p3/2 -3/2  -2  13      -2.38136822        -4284.099    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099458        -1445.808    -0.320
   4   3p1/2 -1/2   1   5      -2.45732787        -7543.642     0.320
   4   3p3/2  1/2  -2   3      -2.38062457         1410.912     0.346
   4   3p1/2  1/2   1   3      -2.45769950         7578.791    -0.346
   4   3p3/2  3/2  -2   3      -2.38025810         4283.845     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.624
                                      (S)             1.632
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000141

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220948     -1761353.455    -0.992
   5   1s1/2  1/2  -1   2    -355.65220684      1761353.467     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530766      -154128.516    -0.999
   5   2s1/2  1/2  -1   2     -38.16529534       154128.572     0.999
                                                      0.055    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789542       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789181        -8615.448    -0.333
   5   2p1/2 -1/2   1   5     -31.72087545       -45066.708     0.332
   5   2p3/2  1/2  -2   3     -31.29788820         8615.078     0.333
   5   2p1/2  1/2   1   3     -31.72087902        45067.069    -0.332
   5   2p3/2  3/2  -2   2     -31.29788458        25845.792     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526376       -21263.467    -1.000
   5   3s1/2  1/2  -1   3      -3.39522484        21263.479     1.000
                                                      0.012    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112664        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111315         -992.745    -0.332
   5   3p1/2 -1/2   1   5      -1.70939401        -5203.070     0.332
   5   3p3/2  1/2  -2   3      -1.66109966          991.346     0.334
   5   3p1/2  1/2   1   3      -1.70940746         5204.461    -0.334
   5   3p3/2  3/2  -2   3      -1.66108619         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.080
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000059

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05974016     -2023733.763    -0.991
   6   1s1/2  1/2  -1   2    -392.05973866      2023733.762     0.991
                                                     -0.001     0.000

   6   2s1/2 -1/2  -1   7     -43.01571215      -180158.343    -0.998
   6   2s1/2  1/2  -1   2     -43.01577365       180157.998     0.998
                                                     -0.345     0.000

   6   2p3/2 -3/2  -2   9     -35.61969904       -30276.000    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971493       -10091.215    -0.333
   6   2p1/2 -1/2   1   5     -36.14001994       -53013.983     0.332
   6   2p3/2  1/2  -2   3     -35.61973083        10092.765     0.333
   6   2p1/2  1/2   1   2     -36.14000439        53012.493    -0.332
   6   2p3/2  3/2  -2   2     -35.61974672        30275.941     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95766007       -25419.058    -1.000
   6   3s1/2  1/2  -1   3      -3.95781679        25419.178     1.000
                                                      0.120    -0.000

   6   3p3/2 -3/2  -2  14      -2.03858942        -3606.807    -1.000
   6   3p3/2 -1/2  -2   3      -2.03863999        -1199.782    -0.335
   6   3p1/2 -1/2   1   5      -2.10027570        -6337.539     0.335
   6   3p3/2  1/2  -2   3      -2.03869065         1204.785     0.331
   6   3p1/2  1/2   1   3      -2.10022485         6332.505    -0.331
   6   3p3/2  3/2  -2   3      -2.03874139         3606.839     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.224
                                      (S)            -0.225
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303466     -2312163.122    -0.990
   7   1s1/2  1/2  -1   2    -430.22304407      2312162.823     0.990
                                                     -0.300     0.000

   7   2s1/2 -1/2  -1   7     -48.06627754      -209115.748    -0.998
   7   2s1/2  1/2  -1   3     -48.06810250       209105.594     0.998
                                                    -10.153     0.000

   7   2p3/2 -3/2  -2   9     -40.12118925       -35187.786    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166514       -11706.860    -0.335
   7   2p1/2 -1/2   1   5     -40.75573892       -61905.042     0.334
   7   2p3/2  1/2  -2   3     -40.12214174        11751.240     0.331
   7   2p1/2  1/2   1   3     -40.75527286        61862.402    -0.330
   7   2p3/2  3/2  -2   3     -40.12261903        35186.071     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50286379       -29953.010    -1.000
   7   3s1/2  1/2  -1   3      -4.50714210        29957.418     1.000
                                                      4.408    -0.000

   7   3p3/2 -3/2  -2  14      -2.39512034        -4288.064    -1.000
   7   3p3/2 -1/2  -2   4      -2.39645704        -1369.279    -0.380
   7   3p1/2 -1/2   1   5      -2.47474374        -7630.071     0.380
   7   3p3/2  1/2  -2   4      -2.39784123         1500.097     0.284
   7   3p1/2  1/2   1   4      -2.47335320         7498.256    -0.284
   7   3p3/2  3/2  -2   3      -2.39927835         4289.061     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.018
                                      (S)            -6.045
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362471524
                  INT       -0.0362471524     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000190434
                  INT       -0.0000190434     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038302
                  INT        0.0000038302     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037348735
                  INT       -0.0037348735     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011150032
                  INT       -0.0011150032     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000968
                  INT        0.0000000968     RAT   1.0000000001
 IT   3  charge   DNS        0.0111675467
                  INT        0.0111675467     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013901182
                  INT       -0.0013901182     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000235930
                  INT        0.0000235930     RAT   1.0000000000
 IT   4  charge   DNS        0.0115578599
                  INT        0.0115578599     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010443990
                  INT       -0.0010443990     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005388
                  INT       -0.0000005388     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637522039
                  INT       -0.0637522039     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002470469
                  INT       -0.0002470469     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106753
                  INT       -0.0000106753     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686057935
                  INT       -0.0686057935     RAT   1.0000000000
 IT   6  spin     DNS        0.0000466028
                  INT        0.0000466028     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000573007
                  INT       -0.0000573007     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619164934
                  INT       -0.0619164934     RAT   1.0000000000
 IT   7  spin     DNS        0.0019754115
                  INT        0.0019754115     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002708109
                  INT       -0.0002708109     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200005659
 <SCF>:     TOTDOSEF    25.4199655150  TOTDOSEFX   25.4199655150

 <CHRDNS>:  TOTNOS       9.0200005659  DQ           0.0000005659
 <CHRDNS>:  TOTDOS      25.4199655150  TOTDOSX     25.4199655150


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000057 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70186228


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0147  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0192   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00001   -0.00
 sum   3.0172   2.9558    0.0393   0.0001  -0.00019 -0.00000    -0.43 v+c   -0.43
 E_band         1.28330185 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0096  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1493   2.6149   -0.2264  -0.0062   0.01629 -0.00002     0.01 cor    0.59
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5558   3.8940   -0.2117  -0.0066   0.01618 -0.00003    -1.00 v+c   -0.41
 E_band         2.24110126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.48 s      1.33
  p    1.7975   0.7175    0.0117  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7367   3.5963   -0.0144  -0.0143   0.00343  0.00021     0.11 cor    1.33
  f    0.3464   0.0635    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  15.9822   4.9839    0.0024  -0.0148   0.00336  0.00020    -1.39 v+c   -0.06
 E_band         2.88500232 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.63 s      1.63
  p    1.7426   0.7619    0.0125  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5773   4.5954    0.0965  -0.0179  -0.00026  0.00016     0.13 cor    1.62
  f    0.3352   0.0606    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1139  -0.0185  -0.00031  0.00015    -1.51 v+c    0.12
 E_band         3.50638986 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3907   0.7388    0.0119  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1174  -0.0005  -0.00561 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0015  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1340  -0.0010  -0.00586 -0.00003    -0.18 v+c   -0.10
 E_band         2.14752455 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.07 s     -0.23
  p    1.3437   0.7949    0.0122  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.2074   0.0035  -0.00692 -0.00019    -0.07 cor   -0.22
  f    0.2743   0.0666    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  17.5156   5.0345    0.2244   0.0031  -0.00716 -0.00019     0.01 v+c   -0.21
 E_band         2.78729058 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0036   0.0006  -0.00000 -0.00000     3.39 s     -6.04
  p    1.3432   0.8247    0.0120   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8665   4.6098    0.4730   0.0632   0.02034 -0.00115    -0.72 cor   -6.02
  f    0.2631   0.0637    0.0014  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6712   6.1145    0.4899   0.0643   0.02011 -0.00116     2.65 v+c   -3.36
 E_band         3.44090542 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219453 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788909391151     
 <SCF>:   QEL    21.893999751353800     
 <SCF>:   QEL    22.983930464421139     
 <SCF>:   QEL    24.059620686925999     
 <SCF>:   QEL    21.944839887923177     
 <SCF>:   QEL    23.034460620272952     
 <SCF>:   QEL    24.114490137600267     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295766

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  9.3117D-06     B =  4.4131D-05
     rms-error for type  2:  V =  6.5899D-06     B =  2.7903D-05
     rms-error for type  3:  V =  1.7574D-05     B =  8.9777D-05
     rms-error for type  4:  V =  2.7685D-05     B =  2.2435D-04
     rms-error for type  5:  V =  2.4573D-05     B =  5.6906D-05
     rms-error for type  6:  V =  1.8735D-05     B =  2.0250D-04
     rms-error for type  7:  V =  1.3407D-05     B =  3.8049D-04
     iter.  95     average:  V =  2.7685D-05     B =  3.8049D-04

     execution time for last iteration        13.236 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  95 ERR 0.277E-04 0.380E-03 EF  0.70186 -0.00000 D  25.420 M   0.0070  -0.0003
     ETOT      -3094.24295766    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750929     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613131     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123245     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679152
          Ti     2  22   2  p  3/2     -31.256148     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025395     2     2    core     -
          V      3  23   2  s  1/2     -42.980610     2     4    core     -
          V      3  23   2  p  1/2     -36.104987
          V      3  23   2  p  3/2     -35.584694     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202401     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048004     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736202
          Cr     4  24   2  p  3/2     -40.102612     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652207     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059738     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223036     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067188     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755503
          Cr     7  24   2  p  3/2     -40.121902     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648343      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647887       345271.032     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093173       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092702        23335.479     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96166386        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166201        -1181.334    -0.333
   1   2p1/2 -1/2   1   5      -3.99397866        -6004.373     0.333
   1   2p3/2  1/2  -2   4      -3.96166016         1180.995     0.333
   1   2p1/2  1/2   1   2      -3.99398051         6004.713    -0.333
   1   2p3/2  3/2  -2   2      -3.96165831         3543.492     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    -355.61313269     -1761355.971    -0.992
   2   1s1/2  1/2  -1   2    -355.61312988      1761355.989     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330518      -154130.139    -0.999
   2   2s1/2  1/2  -1   3     -38.12318459       154130.786     0.999
                                                      0.647    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619662       -25846.569    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616449        -8617.186    -0.333
   2   2p1/2 -1/2   1   5     -31.67913641       -45066.786     0.332
   2   2p3/2  1/2  -2   3     -31.25613236         8613.897     0.333
   2   2p1/2  1/2   1   3     -31.67916793        45069.964    -0.332
   2   2p3/2  3/2  -2   2     -31.25610024        25846.678     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158265       -21216.370    -1.000
   2   3s1/2  1/2  -1   3      -3.36122571        21216.298     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.62993646        -2965.152    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981789         -994.576    -0.327
   2   3p1/2 -1/2   1   5      -1.67777051        -5178.844     0.327
   2   3p3/2  1/2  -2   3      -1.62969991          982.317     0.340
   2   3p1/2  1/2   1   3      -1.67788864         5191.119    -0.340
   2   3p3/2  3/2  -2   3      -1.62958250         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.589
                                      (S)             0.594
  *********************************************************


          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   8    -392.02539656     -2023733.299    -0.991
   3   1s1/2  1/2  -1   2    -392.02539286      2023733.350     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077842      -180157.256    -0.998
   3   2s1/2  1/2  -1   3     -42.98044176       180159.098     0.998
                                                      1.842    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482688       -30276.007    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473825       -10096.378    -0.332
   3   2p1/2 -1/2   1   5     -36.10494414       -53009.427     0.331
   3   2p3/2  1/2  -2   3     -35.58464965        10087.737     0.333
   3   2p1/2  1/2   1   3     -36.10503091        53017.752    -0.332
   3   2p3/2  3/2  -2   3     -35.58456108        30276.319     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92834382       -25384.631    -1.000
   3   3s1/2  1/2  -1   3      -3.92746665        25384.071     1.000
                                                     -0.560     0.000

   3   3p3/2 -3/2  -2  14      -2.01095229        -3598.363    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066320        -1213.871    -0.321
   3   3p1/2 -1/2   1   5      -2.07179061        -6306.041     0.321
   3   3p3/2  1/2  -2   3      -2.01037683         1185.571     0.346
   3   3p1/2  1/2   1   3      -2.07207781         6334.468    -0.345
   3   3p3/2  3/2  -2   3      -2.01009309         3598.232     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.327
                                      (S)             1.334
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000274

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240379     -2312158.862    -0.990
   4   1s1/2  1/2  -1   2    -430.20239791      2312158.948     0.990
                                                      0.087    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824638      -209107.453    -0.998
   4   2s1/2  1/2  -1   3     -48.04776162       209110.133     0.998
                                                      2.680    -0.000

   4   2p3/2 -3/2  -2   9     -40.10280211       -35186.208    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267506       -11734.730    -0.332
   4   2p1/2 -1/2   1   5     -40.73614020       -61877.234     0.331
   4   2p3/2  1/2  -2   3     -40.10254806        11722.903     0.333
   4   2p1/2  1/2   1   3     -40.73626443        61888.602    -0.332
   4   2p3/2  3/2  -2   3     -40.10242110        35186.661     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48828459       -29938.841    -1.000
   4   3s1/2  1/2  -1   3      -4.48714277        29937.709     1.000
                                                     -1.133     0.000

   4   3p3/2 -3/2  -2  13      -2.38136841        -4284.099    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099438        -1445.827    -0.320
   4   3p1/2 -1/2   1   5      -2.45732729        -7543.623     0.320
   4   3p3/2  1/2  -2   3      -2.38062399         1410.895     0.346
   4   3p1/2  1/2   1   3      -2.45769931         7578.808    -0.346
   4   3p3/2  3/2  -2   3      -2.38025714         4283.844     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.626
                                      (S)             1.634
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000142

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220878     -1761353.454    -0.992
   5   1s1/2  1/2  -1   2    -355.65220612      1761353.467     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530727      -154128.516    -0.999
   5   2s1/2  1/2  -1   2     -38.16529506       154128.571     0.999
                                                      0.055    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789501       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789142        -8615.446    -0.333
   5   2p1/2 -1/2   1   5     -31.72087509       -45066.709     0.332
   5   2p3/2  1/2  -2   3     -31.29788784         8615.079     0.333
   5   2p1/2  1/2   1   3     -31.72087863        45067.067    -0.332
   5   2p3/2  3/2  -2   2     -31.29788425        25845.792     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526328       -21263.467    -1.000
   5   3s1/2  1/2  -1   3      -3.39522469        21263.479     1.000
                                                      0.012    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112617        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111278         -992.739    -0.332
   5   3p1/2 -1/2   1   5      -1.70939376        -5203.075     0.332
   5   3p3/2  1/2  -2   3      -1.66109941          991.352     0.334
   5   3p1/2  1/2   1   3      -1.70940710         5204.456    -0.334
   5   3p3/2  3/2  -2   3      -1.66108604         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.079
                                      (S)             0.079
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000059

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973912     -2023733.762    -0.991
   6   1s1/2  1/2  -1   2    -392.05973761      2023733.761     0.991
                                                     -0.001     0.000

   6   2s1/2 -1/2  -1   7     -43.01571127      -180158.344    -0.998
   6   2s1/2  1/2  -1   2     -43.01577358       180157.995     0.998
                                                     -0.349     0.000

   6   2p3/2 -3/2  -2   9     -35.61969819       -30276.000    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971429       -10091.205    -0.333
   6   2p1/2 -1/2   1   5     -36.14001950       -53013.992     0.332
   6   2p3/2  1/2  -2   3     -35.61973040        10092.775     0.333
   6   2p1/2  1/2   1   2     -36.14000375        53012.482    -0.332
   6   2p3/2  3/2  -2   2     -35.61974651        30275.940     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95765873       -25419.057    -1.000
   6   3s1/2  1/2  -1   3      -3.95781756        25419.178     1.000
                                                      0.122    -0.000

   6   3p3/2 -3/2  -2  14      -2.03858812        -3606.807    -1.000
   6   3p3/2 -1/2  -2   3      -2.03863937        -1199.748    -0.335
   6   3p1/2 -1/2   1   5      -2.10027576        -6337.573     0.335
   6   3p3/2  1/2  -2   3      -2.03869071         1204.819     0.331
   6   3p1/2  1/2   1   3      -2.10022423         6332.471    -0.331
   6   3p3/2  3/2  -2   3      -2.03874213         3606.839     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.227
                                      (S)            -0.228
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303117     -2312163.120    -0.990
   7   1s1/2  1/2  -1   2    -430.22304059      2312162.820     0.990
                                                     -0.300     0.000

   7   2s1/2 -1/2  -1   7     -48.06627450      -209115.751    -0.998
   7   2s1/2  1/2  -1   3     -48.06810217       209105.583     0.998
                                                    -10.168     0.000

   7   2p3/2 -3/2  -2   9     -40.12118629       -35187.786    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166289       -11706.827    -0.335
   7   2p1/2 -1/2   1   5     -40.75573735       -61905.072     0.334
   7   2p3/2  1/2  -2   3     -40.12214020        11751.273     0.331
   7   2p1/2  1/2   1   3     -40.75527060        61862.369    -0.330
   7   2p3/2  3/2  -2   3     -40.12261820        35186.069     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50286025       -29953.004    -1.000
   7   3s1/2  1/2  -1   3      -4.50714488        29957.420     1.000
                                                      4.415    -0.000

   7   3p3/2 -3/2  -2  14      -2.39511693        -4288.063    -1.000
   7   3p3/2 -1/2  -2   4      -2.39645553        -1369.198    -0.380
   7   3p1/2 -1/2   1   5      -2.47474457        -7630.153     0.380
   7   3p3/2  1/2  -2   4      -2.39784176         1500.209     0.284
   7   3p1/2  1/2   1   4      -2.47335198         7498.143    -0.283
   7   3p3/2  3/2  -2   3      -2.39928108         4289.062     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.027
                                      (S)            -6.053
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000393


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362470588
                  INT       -0.0362470588     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000191878
                  INT       -0.0000191878     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038373
                  INT        0.0000038373     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037349564
                  INT       -0.0037349564     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011163846
                  INT       -0.0011163846     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000498
                  INT        0.0000000498     RAT   1.0000000002
 IT   3  charge   DNS        0.0111678384
                  INT        0.0111678384     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013924975
                  INT       -0.0013924975     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000236268
                  INT        0.0000236268     RAT   1.0000000000
 IT   4  charge   DNS        0.0115582717
                  INT        0.0115582717     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010465022
                  INT       -0.0010465022     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005365
                  INT       -0.0000005365     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637518958
                  INT       -0.0637518958     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002478168
                  INT       -0.0002478168     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106909
                  INT       -0.0000106909     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686053614
                  INT       -0.0686053614     RAT   1.0000000000
 IT   6  spin     DNS        0.0000462021
                  INT        0.0000462021     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000574193
                  INT       -0.0000574193     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619158500
                  INT       -0.0619158500     RAT   1.0000000000
 IT   7  spin     DNS        0.0019774854
                  INT        0.0019774854     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002712449
                  INT       -0.0002712449     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199963845
 <SCF>:     TOTDOSEF    25.4199689999  TOTDOSEFX   25.4199689999

 <CHRDNS>:  TOTNOS       9.0199963845  DQ          -0.0000036155
 <CHRDNS>:  TOTDOS      25.4199689999  TOTDOSX     25.4199689999


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000362 els.
 E_F CORRECTION      0.00000014
 NEW FERMI ENERGY    0.70186242


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0147  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0193   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00001   -0.00
 sum   3.0172   2.9558    0.0393   0.0001  -0.00019 -0.00000    -0.43 v+c   -0.43
 E_band         1.28330230 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0096  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1495   2.6149   -0.2269  -0.0062   0.01632 -0.00002     0.01 cor    0.59
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5559   3.8940   -0.2122  -0.0066   0.01621 -0.00003    -1.00 v+c   -0.41
 E_band         2.24110220 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.49 s      1.33
  p    1.7975   0.7175    0.0117  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7368   3.5963   -0.0146  -0.0143   0.00344  0.00021     0.11 cor    1.33
  f    0.3464   0.0635    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  15.9823   4.9839    0.0022  -0.0149   0.00337  0.00021    -1.39 v+c   -0.06
 E_band         2.88500283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.63 s      1.63
  p    1.7426   0.7619    0.0125  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5774   4.5954    0.0966  -0.0179  -0.00026  0.00016     0.14 cor    1.63
  f    0.3352   0.0606    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1140  -0.0185  -0.00031  0.00015    -1.51 v+c    0.12
 E_band         3.50639040 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3907   0.7388    0.0119  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1176  -0.0005  -0.00562 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0015  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1342  -0.0010  -0.00587 -0.00003    -0.18 v+c   -0.10
 E_band         2.14752465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.07 s     -0.23
  p    1.3437   0.7949    0.0122  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7064   3.5845    0.2078   0.0035  -0.00693 -0.00019    -0.07 cor   -0.23
  f    0.2743   0.0666    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  17.5155   5.0345    0.2248   0.0031  -0.00717 -0.00019     0.01 v+c   -0.22
 E_band         2.78729108 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0036   0.0006  -0.00000 -0.00000     3.39 s     -6.05
  p    1.3432   0.8247    0.0120   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8663   4.6098    0.4738   0.0633   0.02036 -0.00115    -0.72 cor   -6.03
  f    0.2631   0.0637    0.0014  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6711   6.1145    0.4907   0.0644   0.02012 -0.00116     2.66 v+c   -3.37
 E_band         3.44090688 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219556 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955789070571560     
 <SCF>:   QEL    21.894000611475640     
 <SCF>:   QEL    22.983930292946006     
 <SCF>:   QEL    24.059620513870073     
 <SCF>:   QEL    21.944839175417275     
 <SCF>:   QEL    23.034460428465717     
 <SCF>:   QEL    24.114491778374134     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295766

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  9.0335D-06     B =  4.3920D-05
     rms-error for type  2:  V =  1.1144D-05     B =  2.6407D-05
     rms-error for type  3:  V =  1.5633D-05     B =  9.2275D-05
     rms-error for type  4:  V =  2.8485D-05     B =  2.2536D-04
     rms-error for type  5:  V =  1.7516D-05     B =  5.5231D-05
     rms-error for type  6:  V =  1.8258D-05     B =  2.0041D-04
     rms-error for type  7:  V =  2.3218D-05     B =  3.8117D-04
     iter.  96     average:  V =  2.8485D-05     B =  3.8117D-04

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  96 ERR 0.285E-04 0.381E-03 EF  0.70186  0.00000 D  25.420 M   0.0070  -0.0003
     ETOT      -3094.24295766    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750929     2     4    core     -
          Al     1  13   2  p  1/2      -3.993979
          Al     1  13   2  p  3/2      -3.961661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613129     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123244     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679151
          Ti     2  22   2  p  3/2     -31.256148     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025393     2     2    core     -
          V      3  23   2  s  1/2     -42.980609     2     4    core     -
          V      3  23   2  p  1/2     -36.104986
          V      3  23   2  p  3/2     -35.584693     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202398     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736201
          Cr     4  24   2  p  3/2     -40.102610     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652207     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059738     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223033     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067187     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755502
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505002     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648330      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647873       345271.032     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093149       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092677        23335.479     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96166363        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166178        -1181.334    -0.333
   1   2p1/2 -1/2   1   5      -3.99397842        -6004.373     0.333
   1   2p3/2  1/2  -2   4      -3.96165992         1180.994     0.333
   1   2p1/2  1/2   1   2      -3.99398027         6004.713    -0.333
   1   2p3/2  3/2  -2   2      -3.96165807         3543.492     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    -355.61313070     -1761355.969    -0.992
   2   1s1/2  1/2  -1   2    -355.61312788      1761355.987     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330446      -154130.137    -0.999
   2   2s1/2  1/2  -1   3     -38.12318378       154130.784     0.999
                                                      0.647    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619576       -25846.568    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616360        -8617.187    -0.333
   2   2p1/2 -1/2   1   5     -31.67913549       -45066.784     0.332
   2   2p3/2  1/2  -2   3     -31.25613145         8613.896     0.333
   2   2p1/2  1/2   1   3     -31.67916703        45069.964    -0.332
   2   2p3/2  3/2  -2   2     -31.25609931        25846.678     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158268       -21216.369    -1.000
   2   3s1/2  1/2  -1   3      -3.36122548        21216.298     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.62993650        -2965.152    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981785         -994.581    -0.327
   2   3p1/2 -1/2   1   5      -1.67777038        -5178.839     0.327
   2   3p3/2  1/2  -2   3      -1.62969978          982.312     0.340
   2   3p1/2  1/2   1   3      -1.67788859         5191.124    -0.340
   2   3p3/2  3/2  -2   3      -1.62958228         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.590
                                      (S)             0.594
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000302

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02539436     -2023733.297    -0.991
   3   1s1/2  1/2  -1   2    -392.02539067      2023733.349     0.991
                                                      0.052    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077777      -180157.252    -0.998
   3   2s1/2  1/2  -1   3     -42.98044056       180159.097     0.998
                                                      1.846    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482603       -30276.007    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473726       -10096.385    -0.332
   3   2p1/2 -1/2   1   5     -36.10494299       -53009.419     0.331
   3   2p3/2  1/2  -2   3     -35.58464851        10087.730     0.333
   3   2p1/2  1/2   1   3     -36.10502990        53017.758    -0.332
   3   2p3/2  3/2  -2   3     -35.58455980        30276.319     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92834440       -25384.631    -1.000
   3   3s1/2  1/2  -1   3      -3.92746580        25384.070     1.000
                                                     -0.561     0.000

   3   3p3/2 -3/2  -2  14      -2.01095286        -3598.363    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066330        -1213.895    -0.321
   3   3p1/2 -1/2   1   5      -2.07179026        -6306.017     0.320
   3   3p3/2  1/2  -2   3      -2.01037646         1185.549     0.346
   3   3p1/2  1/2   1   3      -2.07207793         6334.490    -0.345
   3   3p3/2  3/2  -2   3      -2.01009227         3598.232     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.329
                                      (S)             1.336
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000274

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240079     -2312158.859    -0.990
   4   1s1/2  1/2  -1   2    -430.20239490      2312158.946     0.990
                                                      0.087    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824613      -209107.445    -0.998
   4   2s1/2  1/2  -1   3     -48.04775957       209110.134     0.998
                                                      2.690    -0.000

   4   2p3/2 -3/2  -2   9     -40.10280147       -35186.207    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267394       -11734.752    -0.332
   4   2p1/2 -1/2   1   5     -40.73613860       -61877.212     0.331
   4   2p3/2  1/2  -2   3     -40.10254647        11722.881     0.333
   4   2p1/2  1/2   1   3     -40.73626329        61888.622    -0.332
   4   2p3/2  3/2  -2   3     -40.10241904        35186.661     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48828653       -29938.842    -1.000
   4   3s1/2  1/2  -1   3      -4.48714048        29937.705     1.000
                                                     -1.137     0.000

   4   3p3/2 -3/2  -2  13      -2.38137031        -4284.099    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099488        -1445.894    -0.320
   4   3p1/2 -1/2   1   5      -2.45732646        -7543.554     0.320
   4   3p3/2  1/2  -2   3      -2.38062312         1410.833     0.346
   4   3p1/2  1/2   1   3      -2.45769986         7578.870    -0.346
   4   3p3/2  3/2  -2   3      -2.38025492         4283.844     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.632
                                      (S)             1.640
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000142

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220847     -1761353.454    -0.992
   5   1s1/2  1/2  -1   2    -355.65220581      1761353.466     0.992
                                                      0.013    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530715      -154128.516    -0.999
   5   2s1/2  1/2  -1   2     -38.16529511       154128.570     0.999
                                                      0.054    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789488       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789134        -8615.444    -0.333
   5   2p1/2 -1/2   1   5     -31.72087505       -45066.711     0.332
   5   2p3/2  1/2  -2   3     -31.29788780         8615.081     0.333
   5   2p1/2  1/2   1   3     -31.72087855        45067.065    -0.332
   5   2p3/2  3/2  -2   2     -31.29788426        25845.792     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526291       -21263.467    -1.000
   5   3s1/2  1/2  -1   3      -3.39522483        21263.480     1.000
                                                      0.012    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112580        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111258         -992.730    -0.333
   5   3p1/2 -1/2   1   5      -1.70939372        -5203.084     0.332
   5   3p3/2  1/2  -2   3      -1.66109938          991.360     0.334
   5   3p1/2  1/2   1   3      -1.70940690         5204.447    -0.334
   5   3p3/2  3/2  -2   3      -1.66108618         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.078
                                      (S)             0.078
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000059

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973860     -2023733.761    -0.991
   6   1s1/2  1/2  -1   2    -392.05973709      2023733.760     0.991
                                                     -0.001     0.000

   6   2s1/2 -1/2  -1   7     -43.01571071      -180158.346    -0.998
   6   2s1/2  1/2  -1   2     -43.01577395       180157.992     0.998
                                                     -0.355     0.000

   6   2p3/2 -3/2  -2   9     -35.61969769       -30276.000    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971404       -10091.193    -0.333
   6   2p1/2 -1/2   1   5     -36.14001948       -53014.003     0.332
   6   2p3/2  1/2  -2   3     -35.61973039        10092.787     0.333
   6   2p1/2  1/2   1   2     -36.14000349        53012.471    -0.332
   6   2p3/2  3/2  -2   2     -35.61974674        30275.940     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95765744       -25419.056    -1.000
   6   3s1/2  1/2  -1   3      -3.95781865        25419.180     1.000
                                                      0.124    -0.000

   6   3p3/2 -3/2  -2  14      -2.03858685        -3606.807    -1.000
   6   3p3/2 -1/2  -2   3      -2.03863888        -1199.710    -0.335
   6   3p1/2 -1/2   1   5      -2.10027605        -6337.611     0.335
   6   3p3/2  1/2  -2   3      -2.03869099         1204.857     0.331
   6   3p1/2  1/2   1   3      -2.10022374         6332.432    -0.331
   6   3p3/2  3/2  -2   3      -2.03874320         3606.839     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.231
                                      (S)            -0.232
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22302835     -2312163.118    -0.990
   7   1s1/2  1/2  -1   2    -430.22303779      2312162.817     0.990
                                                     -0.301     0.000

   7   2s1/2 -1/2  -1   7     -48.06627204      -209115.755    -0.998
   7   2s1/2  1/2  -1   3     -48.06810246       209105.572     0.998
                                                    -10.184     0.000

   7   2p3/2 -3/2  -2   9     -40.12118393       -35187.787    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166125       -11706.793    -0.335
   7   2p1/2 -1/2   1   5     -40.75573641       -61905.102     0.334
   7   2p3/2  1/2  -2   3     -40.12213927        11751.306     0.331
   7   2p1/2  1/2   1   3     -40.75526896        61862.335    -0.330
   7   2p3/2  3/2  -2   3     -40.12261800        35186.067     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50285686       -29953.000    -1.000
   7   3s1/2  1/2  -1   3      -4.50714792        29957.422     1.000
                                                      4.422    -0.000

   7   3p3/2 -3/2  -2  14      -2.39511364        -4288.062    -1.000
   7   3p3/2 -1/2  -2   4      -2.39645418        -1369.115    -0.380
   7   3p1/2 -1/2   1   5      -2.47474559        -7630.236     0.380
   7   3p3/2  1/2  -2   4      -2.39784248         1500.323     0.284
   7   3p1/2  1/2   1   4      -2.47335092         7498.028    -0.283
   7   3p3/2  3/2  -2   3      -2.39928403         4289.062     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.036
                                      (S)            -6.062
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000393


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362470842
                  INT       -0.0362470842     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000192315
                  INT       -0.0000192315     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038445
                  INT        0.0000038445     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037349150
                  INT       -0.0037349150     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011182607
                  INT       -0.0011182607     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000460
                  INT        0.0000000460     RAT   1.0000000006
 IT   3  charge   DNS        0.0111677547
                  INT        0.0111677547     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013951581
                  INT       -0.0013951581     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000236738
                  INT        0.0000236738     RAT   1.0000000000
 IT   4  charge   DNS        0.0115580956
                  INT        0.0115580956     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010483884
                  INT       -0.0010483884     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000005564
                  INT       -0.0000005564     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637519758
                  INT       -0.0637519758     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002482336
                  INT       -0.0002482336     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000107032
                  INT       -0.0000107032     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686054386
                  INT       -0.0686054386     RAT   1.0000000000
 IT   6  spin     DNS        0.0000465885
                  INT        0.0000465885     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000575549
                  INT       -0.0000575549     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619156857
                  INT       -0.0619156857     RAT   1.0000000000
 IT   7  spin     DNS        0.0019809196
                  INT        0.0019809196     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002717018
                  INT       -0.0002717018     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199987175
 <SCF>:     TOTDOSEF    25.4199572034  TOTDOSEFX   25.4199572034

 <CHRDNS>:  TOTNOS       9.0199987175  DQ          -0.0000012825
 <CHRDNS>:  TOTDOS      25.4199572034  TOTDOSX     25.4199572034


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000128 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.70186247


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0147  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0193   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00001   -0.00
 sum   3.0172   2.9558    0.0394   0.0001  -0.00019 -0.00000    -0.43 v+c   -0.43
 E_band         1.28330249 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0096  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1494   2.6149   -0.2274  -0.0063   0.01635 -0.00002     0.01 cor    0.59
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5559   3.8940   -0.2127  -0.0066   0.01624 -0.00003    -1.00 v+c   -0.41
 E_band         2.24110255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.49 s      1.34
  p    1.7975   0.7175    0.0117  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7367   3.5963   -0.0147  -0.0143   0.00345  0.00021     0.11 cor    1.33
  f    0.3464   0.0635    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  15.9823   4.9839    0.0021  -0.0149   0.00338  0.00021    -1.39 v+c   -0.06
 E_band         2.88500311 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.64 s      1.64
  p    1.7426   0.7619    0.0125  -0.0005  -0.00005 -0.00001    -0.01 ns    -0.01
  d   11.5774   4.5954    0.0968  -0.0180  -0.00027  0.00016     0.14 cor    1.63
  f    0.3352   0.0606    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1143  -0.0186  -0.00032  0.00015    -1.51 v+c    0.12
 E_band         3.50639059 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3907   0.7388    0.0119  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1178  -0.0005  -0.00564 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0015  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1345  -0.0010  -0.00588 -0.00003    -0.18 v+c   -0.10
 E_band         2.14752465 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.08 s     -0.23
  p    1.3437   0.7949    0.0123  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7064   3.5845    0.2083   0.0035  -0.00695 -0.00019    -0.07 cor   -0.23
  f    0.2743   0.0666    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  17.5155   5.0345    0.2253   0.0031  -0.00719 -0.00019     0.01 v+c   -0.22
 E_band         2.78729124 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0036   0.0006  -0.00000 -0.00000     3.40 s     -6.06
  p    1.3432   0.8247    0.0120   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8663   4.6098    0.4746   0.0634   0.02039 -0.00115    -0.72 cor   -6.04
  f    0.2631   0.0637    0.0014  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6711   6.1145    0.4916   0.0645   0.02015 -0.00116     2.66 v+c   -3.37
 E_band         3.44090716 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219588 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955789235914359     
 <SCF>:   QEL    21.894000923537163     
 <SCF>:   QEL    22.983930385929494     
 <SCF>:   QEL    24.059620507041426     
 <SCF>:   QEL    21.944838895156526     
 <SCF>:   QEL    23.034460372861240     
 <SCF>:   QEL    24.114491964489723     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295767

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  8.8815D-06     B =  4.3587D-05
     rms-error for type  2:  V =  1.2974D-05     B =  2.5649D-05
     rms-error for type  3:  V =  1.5319D-05     B =  9.3129D-05
     rms-error for type  4:  V =  2.9194D-05     B =  2.2482D-04
     rms-error for type  5:  V =  1.5774D-05     B =  5.3745D-05
     rms-error for type  6:  V =  1.7369D-05     B =  1.9895D-04
     rms-error for type  7:  V =  2.5754D-05     B =  3.8262D-04
     iter.  97     average:  V =  2.9194D-05     B =  3.8262D-04

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  97 ERR 0.292E-04 0.383E-03 EF  0.70186  0.00000 D  25.420 M   0.0070  -0.0003
     ETOT      -3094.24295767    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613135     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123246     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679154
          Ti     2  22   2  p  3/2     -31.256150     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025399     2     2    core     -
          V      3  23   2  s  1/2     -42.980612     2     4    core     -
          V      3  23   2  p  1/2     -36.104989
          V      3  23   2  p  3/2     -35.584696     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202406     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048006     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736205
          Cr     4  24   2  p  3/2     -40.102614     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297889     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059739     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223041     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067190     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755505
          Cr     7  24   2  p  3/2     -40.121904     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648358      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647904       345271.031     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093212       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092742        23335.479     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96166422        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166238        -1181.333    -0.333
   1   2p1/2 -1/2   1   5      -3.99397903        -6004.374     0.333
   1   2p3/2  1/2  -2   5      -3.96166054         1180.995     0.333
   1   2p1/2  1/2   1   2      -3.99398088         6004.712    -0.333
   1   2p3/2  3/2  -2   2      -3.96165869         3543.492     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    -355.61313649     -1761355.974    -0.992
   2   1s1/2  1/2  -1   2    -355.61313368      1761355.992     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330647      -154130.144    -0.999
   2   2s1/2  1/2  -1   3     -38.12318612       154130.790     0.999
                                                      0.645    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619819       -25846.570    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616612        -8617.183    -0.333
   2   2p1/2 -1/2   1   5     -31.67913813       -45066.791     0.332
   2   2p3/2  1/2  -2   3     -31.25613406         8613.901     0.333
   2   2p1/2  1/2   1   3     -31.67916958        45069.962    -0.332
   2   2p3/2  3/2  -2   2     -31.25610201        25846.679     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158243       -21216.371    -1.000
   2   3s1/2  1/2  -1   3      -3.36122620        21216.300     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.62993625        -2965.153    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981791         -994.564    -0.327
   2   3p1/2 -1/2   1   5      -1.67777076        -5178.857     0.327
   2   3p3/2  1/2  -2   3      -1.62970016          982.329     0.340
   2   3p1/2  1/2   1   3      -1.67788865         5191.108    -0.340
   2   3p3/2  3/2  -2   3      -1.62958297         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.588
                                      (S)             0.593
  *********************************************************


          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   8    -392.02540063     -2023733.302    -0.991
   3   1s1/2  1/2  -1   2    -392.02539693      2023733.354     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077934      -180157.264    -0.998
   3   2s1/2  1/2  -1   3     -42.98044403       180159.099     0.998
                                                      1.835    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482822       -30276.009    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473994       -10096.361    -0.332
   3   2p1/2 -1/2   1   5     -36.10494620       -53009.446     0.331
   3   2p3/2  1/2  -2   3     -35.58465170        10087.755     0.333
   3   2p1/2  1/2   1   3     -36.10503263        53017.738    -0.332
   3   2p3/2  3/2  -2   3     -35.58456348        30276.320     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92834222       -25384.631    -1.000
   3   3s1/2  1/2  -1   3      -3.92746854        25384.074     1.000
                                                     -0.557     0.000

   3   3p3/2 -3/2  -2  14      -2.01095072        -3598.363    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066278        -1213.813    -0.321
   3   3p1/2 -1/2   1   5      -2.07179129        -6306.100     0.321
   3   3p3/2  1/2  -2   3      -2.01037755         1185.625     0.346
   3   3p1/2  1/2   1   3      -2.07207736         6334.414    -0.345
   3   3p3/2  3/2  -2   3      -2.01009493         3598.233     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.322
                                      (S)             1.329
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000273

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240915     -2312158.867    -0.990
   4   1s1/2  1/2  -1   2    -430.20240329      2312158.953     0.990
                                                      0.086    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824612      -209107.472    -0.998
   4   2s1/2  1/2  -1   3     -48.04776555       209110.128     0.998
                                                      2.656    -0.000

   4   2p3/2 -3/2  -2   9     -40.10280270       -35186.212    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267674       -11734.680    -0.332
   4   2p1/2 -1/2   1   5     -40.73614299       -61877.286     0.331
   4   2p3/2  1/2  -2   3     -40.10255083        11722.955     0.333
   4   2p1/2  1/2   1   3     -40.73626615        61888.556    -0.332
   4   2p3/2  3/2  -2   3     -40.10242497        35186.660     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48827981       -29938.837    -1.000
   4   3s1/2  1/2  -1   3      -4.48714784        29937.715     1.000
                                                     -1.122     0.000

   4   3p3/2 -3/2  -2  13      -2.38136376        -4284.098    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099298        -1445.670    -0.320
   4   3p1/2 -1/2   1   5      -2.45732897        -7543.781     0.320
   4   3p3/2  1/2  -2   3      -2.38062578         1411.039     0.346
   4   3p1/2  1/2   1   3      -2.45769779         7578.663    -0.346
   4   3p3/2  3/2  -2   3      -2.38026206         4283.846     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.612
                                      (S)             1.620
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000140

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220909     -1761353.455    -0.992
   5   1s1/2  1/2  -1   2    -355.65220645      1761353.468     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530728      -154128.516    -0.999
   5   2s1/2  1/2  -1   2     -38.16529470       154128.572     0.999
                                                      0.057    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789502       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789133        -8615.451    -0.333
   5   2p1/2 -1/2   1   5     -31.72087491       -45066.704     0.332
   5   2p3/2  1/2  -2   3     -31.29788765         8615.074     0.333
   5   2p1/2  1/2   1   3     -31.72087855        45067.072    -0.332
   5   2p3/2  3/2  -2   2     -31.29788397        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526388       -21263.467    -1.000
   5   3s1/2  1/2  -1   3      -3.39522419        21263.479     1.000
                                                      0.012    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112677        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111303         -992.758    -0.332
   5   3p1/2 -1/2   1   5      -1.70939364        -5203.056     0.332
   5   3p3/2  1/2  -2   3      -1.66109929          991.333     0.334
   5   3p1/2  1/2   1   3      -1.70940734         5204.474    -0.334
   5   3p3/2  3/2  -2   3      -1.66108556         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.080
                                      (S)             0.081
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000060

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973983     -2023733.763    -0.991
   6   1s1/2  1/2  -1   2    -392.05973832      2023733.763     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01571217      -180158.340    -0.998
   6   2s1/2  1/2  -1   2     -43.01577254       180158.001     0.998
                                                     -0.339     0.000

   6   2p3/2 -3/2  -2   9     -35.61969896       -30275.999    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971455       -10091.230    -0.333
   6   2p1/2 -1/2   1   5     -36.14001926       -53013.969     0.332
   6   2p3/2  1/2  -2   3     -35.61973015        10092.751     0.333
   6   2p1/2  1/2   1   2     -36.14000400        53012.507    -0.332
   6   2p3/2  3/2  -2   2     -35.61974575        30275.941     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95766131       -25419.058    -1.000
   6   3s1/2  1/2  -1   3      -3.95781510        25419.176     1.000
                                                      0.118    -0.000

   6   3p3/2 -3/2  -2  14      -2.03859065        -3606.807    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864027        -1199.828    -0.335
   6   3p1/2 -1/2   1   5      -2.10027501        -6337.492     0.335
   6   3p3/2  1/2  -2   3      -2.03868997         1204.737     0.331
   6   3p1/2  1/2   1   3      -2.10022511         6332.553    -0.331
   6   3p3/2  3/2  -2   3      -2.03873975         3606.838     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.220
                                      (S)            -0.221
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303618     -2312163.125    -0.990
   7   1s1/2  1/2  -1   2    -430.22304556      2312162.826     0.990
                                                     -0.299     0.000

   7   2s1/2 -1/2  -1   7     -48.06627914      -209115.742    -0.998
   7   2s1/2  1/2  -1   3     -48.06810100       209105.605     0.998
                                                    -10.136     0.000

   7   2p3/2 -3/2  -2   9     -40.12119067       -35187.785    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166576       -11706.897    -0.335
   7   2p1/2 -1/2   1   5     -40.75573874       -61905.007     0.334
   7   2p3/2  1/2  -2   3     -40.12214154        11751.202     0.331
   7   2p1/2  1/2   1   3     -40.75527348        61862.440    -0.330
   7   2p3/2  3/2  -2   3     -40.12261803        35186.073     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50286726       -29953.012    -1.000
   7   3s1/2  1/2  -1   3      -4.50713832        29957.413     1.000
                                                      4.401    -0.000

   7   3p3/2 -3/2  -2  14      -2.39512375        -4288.065    -1.000
   7   3p3/2 -1/2  -2   4      -2.39645826        -1369.373    -0.380
   7   3p1/2 -1/2   1   5      -2.47474228        -7629.976     0.380
   7   3p3/2  1/2  -2   4      -2.39784011         1499.969     0.284
   7   3p1/2  1/2   1   4      -2.47335409         7498.385    -0.284
   7   3p3/2  3/2  -2   3      -2.39927471         4289.060     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -6.008
                                      (S)            -6.034
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362471983
                  INT       -0.0362471983     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000191231
                  INT       -0.0000191231     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038224
                  INT        0.0000038224     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037349036
                  INT       -0.0037349036     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011123060
                  INT       -0.0011123060     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000464
                  INT        0.0000000464     RAT   0.9999999999
 IT   3  charge   DNS        0.0111673868
                  INT        0.0111673868     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013868118
                  INT       -0.0013868118     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000235239
                  INT        0.0000235239     RAT   1.0000000000
 IT   4  charge   DNS        0.0115577436
                  INT        0.0115577436     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010426010
                  INT       -0.0010426010     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004879
                  INT       -0.0000004879     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637522982
                  INT       -0.0637522982     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002470388
                  INT       -0.0002470388     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106683
                  INT       -0.0000106683     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686059348
                  INT       -0.0686059348     RAT   1.0000000000
 IT   6  spin     DNS        0.0000451756
                  INT        0.0000451756     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000571345
                  INT       -0.0000571345     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619168220
                  INT       -0.0619168220     RAT   1.0000000000
 IT   7  spin     DNS        0.0019699022
                  INT        0.0019699022     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002702856
                  INT       -0.0002702856     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200012863
 <SCF>:     TOTDOSEF    25.4199675276  TOTDOSEFX   25.4199675276

 <CHRDNS>:  TOTNOS       9.0200012863  DQ           0.0000012863
 <CHRDNS>:  TOTDOS      25.4199675276  TOTDOSX     25.4199675276


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000129 els.
 E_F CORRECTION     -0.00000005
 NEW FERMI ENERGY    0.70186242


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0146  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0192   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00001   -0.00
 sum   3.0172   2.9558    0.0392   0.0001  -0.00019 -0.00000    -0.42 v+c   -0.43
 E_band         1.28330218 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0096  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1493   2.6149   -0.2258  -0.0062   0.01626 -0.00002     0.01 cor    0.59
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5557   3.8940   -0.2112  -0.0066   0.01615 -0.00003    -0.99 v+c   -0.41
 E_band         2.24110267 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.48 s      1.33
  p    1.7975   0.7175    0.0117  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7366   3.5963   -0.0144  -0.0142   0.00344  0.00021     0.11 cor    1.32
  f    0.3464   0.0635    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  15.9822   4.9839    0.0022  -0.0148   0.00337  0.00020    -1.38 v+c   -0.06
 E_band         2.88500262 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.62 s      1.62
  p    1.7426   0.7619    0.0124  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5773   4.5954    0.0960  -0.0178  -0.00024  0.00016     0.13 cor    1.61
  f    0.3352   0.0606    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1134  -0.0184  -0.00029  0.00015    -1.50 v+c    0.11
 E_band         3.50638985 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3906   0.7388    0.0118  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1170  -0.0005  -0.00559 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0015  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1336  -0.0010  -0.00584 -0.00003    -0.18 v+c   -0.10
 E_band         2.14752462 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.07 s     -0.22
  p    1.3437   0.7949    0.0122  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.2067   0.0034  -0.00690 -0.00018    -0.06 cor   -0.22
  f    0.2743   0.0666    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  17.5156   5.0345    0.2237   0.0030  -0.00714 -0.00019     0.01 v+c   -0.21
 E_band         2.78729112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0035   0.0006  -0.00000 -0.00000     3.38 s     -6.03
  p    1.3432   0.8247    0.0120   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8665   4.6098    0.4721   0.0631   0.02030 -0.00115    -0.72 cor   -6.01
  f    0.2631   0.0637    0.0013  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6712   6.1145    0.4889   0.0642   0.02007 -0.00115     2.65 v+c   -3.36
 E_band         3.44090741 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219544 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788958775400     
 <SCF>:   QEL    21.894001506335901     
 <SCF>:   QEL    22.983930169721276     
 <SCF>:   QEL    24.059619589730445     
 <SCF>:   QEL    21.944839220222160     
 <SCF>:   QEL    23.034460678440620     
 <SCF>:   QEL    24.114492758174780     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295766

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  1.0165D-05     B =  4.4628D-05
     rms-error for type  2:  V =  2.3790D-05     B =  2.7841D-05
     rms-error for type  3:  V =  1.7733D-05     B =  9.1103D-05
     rms-error for type  4:  V =  3.6703D-05     B =  2.2699D-04
     rms-error for type  5:  V =  1.7408D-05     B =  5.8155D-05
     rms-error for type  6:  V =  1.9622D-05     B =  2.0318D-04
     rms-error for type  7:  V =  3.2221D-05     B =  3.7793D-04
     iter.  98     average:  V =  3.6703D-05     B =  3.7793D-04

     execution time for last iteration        13.233 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  98 ERR 0.367E-04 0.378E-03 EF  0.70186 -0.00000 D  25.420 M   0.0070  -0.0003
     ETOT      -3094.24295766    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961662     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613137     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679155
          Ti     2  22   2  p  3/2     -31.256151     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025401     2     2    core     -
          V      3  23   2  s  1/2     -42.980613     2     4    core     -
          V      3  23   2  p  1/2     -36.104991
          V      3  23   2  p  3/2     -35.584697     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202410     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736206
          Cr     4  24   2  p  3/2     -40.102615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297889     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059740     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223044     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755507
          Cr     7  24   2  p  3/2     -40.121906     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648373      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647920       345271.031     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093241       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092773        23335.479     1.000
                                                     -0.005     0.000

   1   2p3/2 -3/2  -2  18      -3.96166450        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166266        -1181.333    -0.333
   1   2p1/2 -1/2   1   5      -3.99397932        -6004.374     0.333
   1   2p3/2  1/2  -2   5      -3.96166083         1180.995     0.333
   1   2p1/2  1/2   1   2      -3.99398116         6004.712    -0.333
   1   2p3/2  3/2  -2   2      -3.96165899         3543.492     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    -355.61313885     -1761355.976    -0.992
   2   1s1/2  1/2  -1   2    -355.61313604      1761355.995     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330728      -154130.147    -0.999
   2   2s1/2  1/2  -1   3     -38.12318706       154130.792     0.999
                                                      0.645    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619917       -25846.570    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616714        -8617.181    -0.333
   2   2p1/2 -1/2   1   5     -31.67913919       -45066.794     0.332
   2   2p3/2  1/2  -2   3     -31.25613511         8613.903     0.333
   2   2p1/2  1/2   1   3     -31.67917061        45069.962    -0.332
   2   2p3/2  3/2  -2   2     -31.25610309        25846.680     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158233       -21216.371    -1.000
   2   3s1/2  1/2  -1   3      -3.36122647        21216.300     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.62993615        -2965.153    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981793         -994.558    -0.327
   2   3p1/2 -1/2   1   5      -1.67777089        -5178.863     0.327
   2   3p3/2  1/2  -2   3      -1.62970029          982.335     0.340
   2   3p1/2  1/2   1   3      -1.67788867         5191.102    -0.340
   2   3p3/2  3/2  -2   3      -1.62958322         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.588
                                      (S)             0.592
  *********************************************************


          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   8    -392.02540320     -2023733.305    -0.991
   3   1s1/2  1/2  -1   2    -392.02539951      2023733.356     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.98078000      -180157.269    -0.998
   3   2s1/2  1/2  -1   3     -42.98044543       180159.100     0.998
                                                      1.831    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482914       -30276.010    -0.998
   3   2p3/2 -1/2  -2   3     -35.58474106       -10096.352    -0.332
   3   2p1/2 -1/2   1   5     -36.10494752       -53009.456     0.331
   3   2p3/2  1/2  -2   3     -35.58465300        10087.764     0.333
   3   2p1/2  1/2   1   3     -36.10503375        53017.730    -0.332
   3   2p3/2  3/2  -2   3     -35.58456498        30276.320     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92834137       -25384.631    -1.000
   3   3s1/2  1/2  -1   3      -3.92746961        25384.075     1.000
                                                     -0.556     0.000

   3   3p3/2 -3/2  -2  14      -2.01094988        -3598.363    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066259        -1213.781    -0.321
   3   3p1/2 -1/2   1   5      -2.07179171        -6306.133     0.321
   3   3p3/2  1/2  -2   3      -2.01037798         1185.655     0.346
   3   3p1/2  1/2   1   3      -2.07207714         6334.385    -0.345
   3   3p3/2  3/2  -2   3      -2.01009597         3598.233     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.319
                                      (S)             1.326
  *********************************************************


          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    -430.20241263     -2312158.871    -0.990
   4   1s1/2  1/2  -1   2    -430.20240678      2312158.957     0.990
                                                      0.086    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824618      -209107.483    -0.998
   4   2s1/2  1/2  -1   3     -48.04776800       209110.126     0.998
                                                      2.643    -0.000

   4   2p3/2 -3/2  -2   9     -40.10280327       -35186.214    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267793       -11734.651    -0.332
   4   2p1/2 -1/2   1   5     -40.73614482       -61877.316     0.331
   4   2p3/2  1/2  -2   3     -40.10255265        11722.984     0.333
   4   2p1/2  1/2   1   3     -40.73626737        61888.530    -0.332
   4   2p3/2  3/2  -2   3     -40.10242741        35186.660     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48827714       -29938.836    -1.000
   4   3s1/2  1/2  -1   3      -4.48715079        29937.719     1.000
                                                     -1.117     0.000

   4   3p3/2 -3/2  -2  13      -2.38136117        -4284.098    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099224        -1445.581    -0.320
   4   3p1/2 -1/2   1   5      -2.45732999        -7543.871     0.320
   4   3p3/2  1/2  -2   3      -2.38062686         1411.121     0.346
   4   3p1/2  1/2   1   3      -2.45769698         7578.581    -0.346
   4   3p3/2  3/2  -2   3      -2.38026492         4283.847     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.605
                                      (S)             1.612
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000140

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220936     -1761353.456    -0.992
   5   1s1/2  1/2  -1   2    -355.65220673      1761353.468     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530733      -154128.515    -0.999
   5   2s1/2  1/2  -1   2     -38.16529453       154128.573     0.999
                                                      0.058    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789507       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789133        -8615.454    -0.333
   5   2p1/2 -1/2   1   5     -31.72087486       -45066.702     0.332
   5   2p3/2  1/2  -2   3     -31.29788759         8615.071     0.333
   5   2p1/2  1/2   1   3     -31.72087855        45067.075    -0.332
   5   2p3/2  3/2  -2   2     -31.29788386        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526428       -21263.467    -1.000
   5   3s1/2  1/2  -1   3      -3.39522394        21263.478     1.000
                                                      0.012    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112717        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111321         -992.769    -0.332
   5   3p1/2 -1/2   1   5      -1.70939361        -5203.045     0.332
   5   3p3/2  1/2  -2   3      -1.66109926          991.322     0.334
   5   3p1/2  1/2   1   3      -1.70940752         5204.485    -0.334
   5   3p3/2  3/2  -2   3      -1.66108532         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.082
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000060

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05974037     -2023733.764    -0.991
   6   1s1/2  1/2  -1   2    -392.05973887      2023733.764     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01571280      -180158.337    -0.998
   6   2s1/2  1/2  -1   2     -43.01577195       180158.005     0.998
                                                     -0.332     0.000

   6   2p3/2 -3/2  -2   9     -35.61969950       -30275.999    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971478       -10091.245    -0.333
   6   2p1/2 -1/2   1   5     -36.14001918       -53013.954     0.332
   6   2p3/2  1/2  -2   3     -35.61973006        10092.735     0.333
   6   2p1/2  1/2   1   2     -36.14000423        53012.522    -0.332
   6   2p3/2  3/2  -2   2     -35.61974534        30275.942     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95766296       -25419.059    -1.000
   6   3s1/2  1/2  -1   3      -3.95781360        25419.175     1.000
                                                      0.116    -0.000

   6   3p3/2 -3/2  -2  14      -2.03859226        -3606.807    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864086        -1199.879    -0.335
   6   3p1/2 -1/2   1   5      -2.10027456        -6337.441     0.335
   6   3p3/2  1/2  -2   3      -2.03868954         1204.686     0.331
   6   3p1/2  1/2   1   3      -2.10022570         6332.604    -0.331
   6   3p3/2  3/2  -2   3      -2.03873829         3606.838     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.215
                                      (S)            -0.216
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303947     -2312163.127    -0.990
   7   1s1/2  1/2  -1   2    -430.22304883      2312162.829     0.990
                                                     -0.298     0.000

   7   2s1/2 -1/2  -1   7     -48.06628221      -209115.735    -0.998
   7   2s1/2  1/2  -1   3     -48.06810034       209105.620     0.998
                                                    -10.116     0.000

   7   2p3/2 -3/2  -2   9     -40.12119357       -35187.784    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166768       -11706.943    -0.335
   7   2p1/2 -1/2   1   5     -40.75573971       -61904.965     0.334
   7   2p3/2  1/2  -2   3     -40.12214249        11751.157     0.331
   7   2p1/2  1/2   1   3     -40.75527540        61862.486    -0.330
   7   2p3/2  3/2  -2   3     -40.12261800        35186.076     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50287179       -29953.017    -1.000
   7   3s1/2  1/2  -1   3      -4.50713414        29957.409     1.000
                                                      4.392    -0.000

   7   3p3/2 -3/2  -2  14      -2.39512815        -4288.066    -1.000
   7   3p3/2 -1/2  -2   4      -2.39646004        -1369.485    -0.380
   7   3p1/2 -1/2   1   5      -2.47474083        -7629.863     0.380
   7   3p3/2  1/2  -2   4      -2.39783908         1499.814     0.284
   7   3p1/2  1/2   1   4      -2.47335546         7498.541    -0.284
   7   3p3/2  3/2  -2   3      -2.39927065         4289.059     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.996
                                      (S)            -6.022
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362472149
                  INT       -0.0362472149     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000190628
                  INT       -0.0000190628     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038127
                  INT        0.0000038127     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037349257
                  INT       -0.0037349257     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011097798
                  INT       -0.0011097798     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000522
                  INT        0.0000000522     RAT   0.9999999995
 IT   3  charge   DNS        0.0111673396
                  INT        0.0111673396     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013832309
                  INT       -0.0013832309     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000234609
                  INT        0.0000234609     RAT   1.0000000000
 IT   4  charge   DNS        0.0115577503
                  INT        0.0115577503     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010400552
                  INT       -0.0010400552     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004618
                  INT       -0.0000004618     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637523364
                  INT       -0.0637523364     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002464702
                  INT       -0.0002464702     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106520
                  INT       -0.0000106520     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686060177
                  INT       -0.0686060177     RAT   1.0000000000
 IT   6  spin     DNS        0.0000446763
                  INT        0.0000446763     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000569537
                  INT       -0.0000569537     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619172003
                  INT       -0.0619172003     RAT   1.0000000000
 IT   7  spin     DNS        0.0019652932
                  INT        0.0019652932     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002696705
                  INT       -0.0002696705     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200006172
 <SCF>:     TOTDOSEF    25.4199755936  TOTDOSEFX   25.4199755936

 <CHRDNS>:  TOTNOS       9.0200006172  DQ           0.0000006172
 <CHRDNS>:  TOTDOS      25.4199755936  TOTDOSX     25.4199755936


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000062 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70186240


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0146  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0191   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0391   0.0001  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330206 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0095  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1492   2.6149   -0.2252  -0.0062   0.01622 -0.00002     0.01 cor    0.59
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5557   3.8940   -0.2106  -0.0066   0.01611 -0.00003    -0.99 v+c   -0.41
 E_band         2.24110253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.48 s      1.33
  p    1.7975   0.7175    0.0116  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7366   3.5963   -0.0143  -0.0142   0.00343  0.00021     0.11 cor    1.32
  f    0.3464   0.0635    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  15.9822   4.9839    0.0023  -0.0148   0.00336  0.00020    -1.38 v+c   -0.06
 E_band         2.88500240 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.62 s      1.61
  p    1.7426   0.7619    0.0124  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5773   4.5954    0.0957  -0.0177  -0.00023  0.00016     0.13 cor    1.60
  f    0.3352   0.0606    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1131  -0.0183  -0.00028  0.00015    -1.49 v+c    0.11
 E_band         3.50638960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3906   0.7388    0.0118  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1167  -0.0005  -0.00558 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1332  -0.0010  -0.00582 -0.00002    -0.18 v+c   -0.10
 E_band         2.14752461 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.07 s     -0.22
  p    1.3437   0.7949    0.0121  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.2061   0.0034  -0.00687 -0.00018    -0.06 cor   -0.22
  f    0.2743   0.0666    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  17.5156   5.0345    0.2230   0.0030  -0.00711 -0.00018     0.01 v+c   -0.21
 E_band         2.78729106 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0035   0.0006  -0.00000 -0.00000     3.37 s     -6.02
  p    1.3432   0.8247    0.0119   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8665   4.6098    0.4710   0.0630   0.02026 -0.00114    -0.71 cor   -6.00
  f    0.2631   0.0637    0.0013  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6713   6.1145    0.4878   0.0640   0.02003 -0.00115     2.64 v+c   -3.35
 E_band         3.44090740 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219524 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788889994825     
 <SCF>:   QEL    21.894001429189117     
 <SCF>:   QEL    22.983930055926010     
 <SCF>:   QEL    24.059619316212853     
 <SCF>:   QEL    21.944839365411564     
 <SCF>:   QEL    23.034460808912989     
 <SCF>:   QEL    24.114492879463782     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295765

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  1.0808D-05     B =  4.5049D-05
     rms-error for type  2:  V =  2.4368D-05     B =  2.8986D-05
     rms-error for type  3:  V =  1.8097D-05     B =  8.9992D-05
     rms-error for type  4:  V =  3.9076D-05     B =  2.2767D-04
     rms-error for type  5:  V =  1.8229D-05     B =  6.0064D-05
     rms-error for type  6:  V =  2.0338D-05     B =  2.0509D-04
     rms-error for type  7:  V =  3.2919D-05     B =  3.7603D-04
     iter.  99     average:  V =  3.9076D-05     B =  3.7603D-04

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
  99 ERR 0.391E-04 0.376E-03 EF  0.70186 -0.00000 D  25.420 M   0.0070  -0.0003
     ETOT      -3094.24295765    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961662     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613138     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679155
          Ti     2  22   2  p  3/2     -31.256151     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629760     6    18    core     -

          V      3  23   1  s  1/2    -392.025402     2     2    core     -
          V      3  23   2  s  1/2     -42.980613     2     4    core     -
          V      3  23   2  p  1/2     -36.104991
          V      3  23   2  p  3/2     -35.584697     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202410     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736206
          Cr     4  24   2  p  3/2     -40.102615     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297889     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059740     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223045     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755507
          Cr     7  24   2  p  3/2     -40.121906     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648369      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647916       345271.031     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093242       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092773        23335.479     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96166451        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166267        -1181.333    -0.333
   1   2p1/2 -1/2   1   5      -3.99397932        -6004.374     0.333
   1   2p3/2  1/2  -2   5      -3.96166083         1180.995     0.333
   1   2p1/2  1/2   1   2      -3.99398116         6004.712    -0.333
   1   2p3/2  3/2  -2   2      -3.96165899         3543.492     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    -355.61313918     -1761355.976    -0.992
   2   1s1/2  1/2  -1   2    -355.61313637      1761355.995     0.992
                                                      0.019    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330726      -154130.148    -0.999
   2   2s1/2  1/2  -1   3     -38.12318721       154130.792     0.999
                                                      0.644    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619920       -25846.571    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616721        -8617.179    -0.333
   2   2p1/2 -1/2   1   5     -31.67913931       -45066.796     0.332
   2   2p3/2  1/2  -2   3     -31.25613523         8613.905     0.333
   2   2p1/2  1/2   1   3     -31.67917069        45069.960    -0.332
   2   2p3/2  3/2  -2   2     -31.25610325        25846.680     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158205       -21216.371    -1.000
   2   3s1/2  1/2  -1   3      -3.36122667        21216.300     1.000
                                                     -0.071     0.000

   2   3p3/2 -3/2  -2  14      -1.62993587        -2965.153    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981781         -994.550    -0.327
   2   3p1/2 -1/2   1   5      -1.67777093        -5178.871     0.327
   2   3p3/2  1/2  -2   3      -1.62970033          982.343     0.340
   2   3p1/2  1/2   1   3      -1.67788855         5191.094    -0.340
   2   3p3/2  3/2  -2   3      -1.62958342         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.587
                                      (S)             0.592
  *********************************************************


          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   8    -392.02540356     -2023733.305    -0.991
   3   1s1/2  1/2  -1   2    -392.02539987      2023733.356     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077972      -180157.272    -0.998
   3   2s1/2  1/2  -1   3     -42.98044590       180159.099     0.998
                                                      1.827    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482897       -30276.011    -0.998
   3   2p3/2 -1/2  -2   3     -35.58474108       -10096.342    -0.332
   3   2p1/2 -1/2   1   5     -36.10494774       -53009.466     0.331
   3   2p3/2  1/2  -2   3     -35.58465323        10087.774     0.333
   3   2p1/2  1/2   1   3     -36.10503378        53017.721    -0.332
   3   2p3/2  3/2  -2   3     -35.58456540        30276.320     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92834038       -25384.631    -1.000
   3   3s1/2  1/2  -1   3      -3.92747056        25384.076     1.000
                                                     -0.555     0.000

   3   3p3/2 -3/2  -2  14      -2.01094892        -3598.363    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066227        -1213.748    -0.321
   3   3p1/2 -1/2   1   5      -2.07179199        -6306.165     0.321
   3   3p3/2  1/2  -2   3      -2.01037828         1185.685     0.345
   3   3p1/2  1/2   1   3      -2.07207679         6334.355    -0.345
   3   3p3/2  3/2  -2   3      -2.01009689         3598.233     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.316
                                      (S)             1.323
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000271

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20241308     -2312158.872    -0.990
   4   1s1/2  1/2  -1   2    -430.20240724      2312158.957     0.990
                                                      0.085    -0.000

   4   2s1/2 -1/2  -1   7     -48.04824523      -209107.489    -0.998
   4   2s1/2  1/2  -1   3     -48.04776911       209110.121     0.998
                                                      2.631    -0.000

   4   2p3/2 -3/2  -2   9     -40.10280259       -35186.215    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267779       -11734.626    -0.332
   4   2p1/2 -1/2   1   5     -40.73614521       -61877.340     0.331
   4   2p3/2  1/2  -2   3     -40.10255304        11723.009     0.333
   4   2p1/2  1/2   1   3     -40.73626724        61888.506    -0.332
   4   2p3/2  3/2  -2   3     -40.10242834        35186.659     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48827471       -29938.833    -1.000
   4   3s1/2  1/2  -1   3      -4.48715317        29937.721     1.000
                                                     -1.112     0.000

   4   3p3/2 -3/2  -2  13      -2.38135881        -4284.097    -1.000
   4   3p3/2 -1/2  -2   4      -2.38099147        -1445.504    -0.320
   4   3p1/2 -1/2   1   5      -2.45733072        -7543.948     0.320
   4   3p3/2  1/2  -2   3      -2.38062765         1411.192     0.346
   4   3p1/2  1/2   1   3      -2.45769615         7578.510    -0.346
   4   3p3/2  3/2  -2   3      -2.38026723         4283.847     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.598
                                      (S)             1.605
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000139

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220933     -1761353.456    -0.992
   5   1s1/2  1/2  -1   2    -355.65220671      1761353.468     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530732      -154128.515    -0.999
   5   2s1/2  1/2  -1   2     -38.16529439       154128.574     0.999
                                                      0.059    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789505       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789128        -8615.456    -0.333
   5   2p1/2 -1/2   1   5     -31.72087477       -45066.700     0.332
   5   2p3/2  1/2  -2   3     -31.29788750         8615.069     0.333
   5   2p1/2  1/2   1   3     -31.72087849        45067.077    -0.332
   5   2p3/2  3/2  -2   2     -31.29788373        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526444       -21263.467    -1.000
   5   3s1/2  1/2  -1   3      -3.39522371        21263.478     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112733        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111324         -992.775    -0.332
   5   3p1/2 -1/2   1   5      -1.70939351        -5203.038     0.332
   5   3p3/2  1/2  -2   3      -1.66109917          991.315     0.334
   5   3p1/2  1/2   1   3      -1.70940756         5204.492    -0.334
   5   3p3/2  3/2  -2   3      -1.66108510         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000060

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05974038     -2023733.764    -0.991
   6   1s1/2  1/2  -1   2    -392.05973888      2023733.764     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01571310      -180158.335    -0.998
   6   2s1/2  1/2  -1   2     -43.01577152       180158.008     0.998
                                                     -0.328     0.000

   6   2p3/2 -3/2  -2   9     -35.61969973       -30275.998    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971481       -10091.255    -0.333
   6   2p1/2 -1/2   1   5     -36.14001902       -53013.945     0.332
   6   2p3/2  1/2  -2   3     -35.61972990        10092.726     0.333
   6   2p1/2  1/2   1   2     -36.14000427        53012.531    -0.332
   6   2p3/2  3/2  -2   2     -35.61974499        30275.942     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95766388       -25419.059    -1.000
   6   3s1/2  1/2  -1   3      -3.95781263        25419.174     1.000
                                                      0.115    -0.000

   6   3p3/2 -3/2  -2  14      -2.03859316        -3606.807    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864115        -1199.909    -0.335
   6   3p1/2 -1/2   1   5      -2.10027423        -6337.411     0.335
   6   3p3/2  1/2  -2   3      -2.03868921         1204.656     0.331
   6   3p1/2  1/2   1   3      -2.10022598         6332.634    -0.331
   6   3p3/2  3/2  -2   3      -2.03873734         3606.838     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.212
                                      (S)            -0.213
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000021

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22303995     -2312163.128    -0.990
   7   1s1/2  1/2  -1   2    -430.22304929      2312162.830     0.990
                                                     -0.298     0.000

   7   2s1/2 -1/2  -1   7     -48.06628352      -209115.729    -0.998
   7   2s1/2  1/2  -1   3     -48.06809930       209105.627     0.998
                                                    -10.103     0.000

   7   2p3/2 -3/2  -2   9     -40.12119466       -35187.783    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166817       -11706.971    -0.335
   7   2p1/2 -1/2   1   5     -40.75573959       -61904.938     0.334
   7   2p3/2  1/2  -2   3     -40.12214236        11751.128     0.331
   7   2p1/2  1/2   1   3     -40.75527588        61862.514    -0.330
   7   2p3/2  3/2  -2   3     -40.12261725        35186.077     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50287457       -29953.020    -1.000
   7   3s1/2  1/2  -1   3      -4.50713140        29957.407     1.000
                                                      4.387    -0.000

   7   3p3/2 -3/2  -2  14      -2.39513085        -4288.067    -1.000
   7   3p3/2 -1/2  -2   4      -2.39646108        -1369.557    -0.380
   7   3p1/2 -1/2   1   5      -2.47473983        -7629.791     0.380
   7   3p3/2  1/2  -2   4      -2.39783834         1499.716     0.284
   7   3p1/2  1/2   1   4      -2.47335625         7498.639    -0.284
   7   3p3/2  3/2  -2   3      -2.39926799         4289.059     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.988
                                      (S)            -6.014
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000390


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362472129
                  INT       -0.0362472129     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000190790
                  INT       -0.0000190790     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000038068
                  INT        0.0000038068     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037349656
                  INT       -0.0037349656     RAT   1.0000000000
 IT   2  spin     DNS       -0.0011079595
                  INT       -0.0011079595     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000332
                  INT        0.0000000332     RAT   1.0000000002
 IT   3  charge   DNS        0.0111673556
                  INT        0.0111673556     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013809038
                  INT       -0.0013809038     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000234159
                  INT        0.0000234159     RAT   1.0000000000
 IT   4  charge   DNS        0.0115578257
                  INT        0.0115578257     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010386075
                  INT       -0.0010386075     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000004362
                  INT       -0.0000004362     RAT   1.0000000002
 IT   5  charge   DNS       -0.0637523133
                  INT       -0.0637523133     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002463003
                  INT       -0.0002463003     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000106435
                  INT       -0.0000106435     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686060098
                  INT       -0.0686060098     RAT   1.0000000000
 IT   6  spin     DNS        0.0000439923
                  INT        0.0000439923     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000568376
                  INT       -0.0000568376     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619173871
                  INT       -0.0619173871     RAT   1.0000000000
 IT   7  spin     DNS        0.0019617567
                  INT        0.0019617567     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002692802
                  INT       -0.0002692802     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199994455
 <SCF>:     TOTDOSEF    25.4199811280  TOTDOSEFX   25.4199811280

 <CHRDNS>:  TOTNOS       9.0199994455  DQ          -0.0000005545
 <CHRDNS>:  TOTDOS      25.4199811280  TOTDOSX     25.4199811280


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000055 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70186242


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.42 s     -0.00
  p    1.2469   1.5299    0.0146  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0191   0.0003  -0.00030 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0043   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0390   0.0001  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.99 s      0.59
  p    1.9447   0.6502    0.0095  -0.0004  -0.00010 -0.00001    -0.01 ns    -0.00
  d   16.1492   2.6149   -0.2248  -0.0062   0.01619 -0.00002     0.01 cor    0.59
  f    0.3566   0.0667    0.0040   0.0002  -0.00001  0.00001   -0.00
 sum  18.5557   3.8940   -0.2102  -0.0066   0.01609 -0.00003    -0.99 v+c   -0.40
 E_band         2.24110253 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.48 s      1.32
  p    1.7975   0.7175    0.0116  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7366   3.5963   -0.0143  -0.0141   0.00343  0.00021     0.11 cor    1.32
  f    0.3464   0.0635    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  15.9822   4.9839    0.0023  -0.0147   0.00336  0.00020    -1.38 v+c   -0.06
 E_band         2.88500242 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.61 s      1.61
  p    1.7426   0.7619    0.0124  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5773   4.5954    0.0955  -0.0177  -0.00022  0.00016     0.13 cor    1.60
  f    0.3352   0.0606    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1128  -0.0183  -0.00027  0.00015    -1.49 v+c    0.11
 E_band         3.50638970 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0033  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3906   0.7388    0.0118  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1165  -0.0005  -0.00557 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1329  -0.0011  -0.00581 -0.00002    -0.18 v+c   -0.10
 E_band         2.14752464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.06 s     -0.21
  p    1.3437   0.7949    0.0121  -0.0003  -0.00026  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.2056   0.0034  -0.00686 -0.00018    -0.06 cor   -0.21
  f    0.2743   0.0666    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  17.5156   5.0345    0.2225   0.0030  -0.00710 -0.00018     0.00 v+c   -0.21
 E_band         2.78729111 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0035   0.0006  -0.00000 -0.00000     3.37 s     -6.01
  p    1.3432   0.8247    0.0119   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8666   4.6098    0.4703   0.0629   0.02024 -0.00114    -0.71 cor   -5.99
  f    0.2631   0.0637    0.0013  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6713   6.1145    0.4870   0.0640   0.02000 -0.00115     2.64 v+c   -3.35
 E_band         3.44090763 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0070           -0.00025
 E_band         4.88219537 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788875167629     
 <SCF>:   QEL    21.894001332711323     
 <SCF>:   QEL    22.983930002975441     
 <SCF>:   QEL    24.059619323566256     
 <SCF>:   QEL    21.944839315580875     
 <SCF>:   QEL    23.034460798038481     
 <SCF>:   QEL    24.114493073190296     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295765

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  1.0788D-05     B =  4.5284D-05
     rms-error for type  2:  V =  2.3352D-05     B =  2.9180D-05
     rms-error for type  3:  V =  1.7866D-05     B =  9.0264D-05
     rms-error for type  4:  V =  3.8745D-05     B =  2.2880D-04
     rms-error for type  5:  V =  1.7982D-05     B =  6.0798D-05
     rms-error for type  6:  V =  2.0459D-05     B =  2.0576D-04
     rms-error for type  7:  V =  3.5126D-05     B =  3.7460D-04
     iter. 100     average:  V =  3.8745D-05     B =  3.7460D-04

     execution time for last iteration        13.231 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 100 ERR 0.387E-04 0.375E-03 EF  0.70186  0.00000 D  25.420 M   0.0070  -0.0002
     ETOT      -3094.24295765    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961662     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613139     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679155
          Ti     2  22   2  p  3/2     -31.256151     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677829
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025403     2     2    core     -
          V      3  23   2  s  1/2     -42.980613     2     4    core     -
          V      3  23   2  p  1/2     -36.104991
          V      3  23   2  p  3/2     -35.584697     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202412     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048007     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736206
          Cr     4  24   2  p  3/2     -40.102616     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720876
          Ti     5  22   2  p  3/2     -31.297889     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059740     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223047     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755508
          Cr     7  24   2  p  3/2     -40.121907     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473999
          Cr     7  24   3  p  3/2      -2.397200     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648356      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647908       345271.031     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093261       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092797        23335.479     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96166467        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166285        -1181.332    -0.333
   1   2p1/2 -1/2   1   5      -3.99397952        -6004.375     0.333
   1   2p3/2  1/2  -2   4      -3.96166102         1180.997     0.333
   1   2p1/2  1/2   1   2      -3.99398134         6004.710    -0.333
   1   2p3/2  3/2  -2   2      -3.96165919         3543.492     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    -355.61314001     -1761355.978    -0.992
   2   1s1/2  1/2  -1   2    -355.61313722      1761355.996     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330682      -154130.152    -0.999
   2   2s1/2  1/2  -1   3     -38.12318774       154130.791     0.999
                                                      0.639    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619894       -25846.571    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616721        -8617.166    -0.333
   2   2p1/2 -1/2   1   5     -31.67913957       -45066.810     0.332
   2   2p3/2  1/2  -2   3     -31.25613548         8613.919     0.333
   2   2p1/2  1/2   1   3     -31.67917069        45069.948    -0.332
   2   2p3/2  3/2  -2   2     -31.25610376        25846.680     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36158045       -21216.370    -1.000
   2   3s1/2  1/2  -1   3      -3.36122788        21216.301     1.000
                                                     -0.070     0.000

   2   3p3/2 -3/2  -2  14      -1.62993431        -2965.152    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981718         -994.501    -0.327
   2   3p1/2 -1/2   1   5      -1.67777121        -5178.920     0.327
   2   3p3/2  1/2  -2   3      -1.62970063          982.389     0.340
   2   3p1/2  1/2   1   3      -1.67788790         5191.047    -0.340
   2   3p3/2  3/2  -2   3      -1.62958463         2965.134     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.583
                                      (S)             0.587
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000299

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02540443     -2023733.307    -0.991
   3   1s1/2  1/2  -1   2    -392.02540077      2023733.357     0.991
                                                      0.051    -0.000

   3   2s1/2 -1/2  -1   7     -42.98077764      -180157.285    -0.998
   3   2s1/2  1/2  -1   3     -42.98044817       180159.088     0.998
                                                      1.803    -0.000

   3   2p3/2 -3/2  -2   9     -35.58482744       -30276.013    -0.998
   3   2p3/2 -1/2  -2   3     -35.58474069       -10096.287    -0.332
   3   2p1/2 -1/2   1   5     -36.10494848       -53009.520     0.331
   3   2p3/2  1/2  -2   3     -35.58465398        10087.830     0.333
   3   2p1/2  1/2   1   3     -36.10503341        53017.668    -0.332
   3   2p3/2  3/2  -2   3     -35.58456729        30276.318     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92833462       -25384.627    -1.000
   3   3s1/2  1/2  -1   3      -3.92747609        25384.079     1.000
                                                     -0.547     0.000

   3   3p3/2 -3/2  -2  14      -2.01094330        -3598.362    -1.000
   3   3p3/2 -1/2  -2   4      -2.01066039        -1213.559    -0.321
   3   3p1/2 -1/2   1   5      -2.07179366        -6306.355     0.321
   3   3p3/2  1/2  -2   3      -2.01038009         1185.859     0.345
   3   3p1/2  1/2   1   3      -2.07207478         6334.180    -0.345
   3   3p3/2  3/2  -2   3      -2.01010231         3598.234     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.299
                                      (S)             1.306
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000268

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20241459     -2312158.875    -0.990
   4   1s1/2  1/2  -1   2    -430.20240882      2312158.958     0.990
                                                      0.083    -0.000

   4   2s1/2 -1/2  -1   7     -48.04823924      -209107.525    -0.998
   4   2s1/2  1/2  -1   3     -48.04777531       209110.089     0.998
                                                      2.563    -0.000

   4   2p3/2 -3/2  -2   9     -40.10279806       -35186.222    -0.998
   4   2p3/2 -1/2  -2   3     -40.10267645       -11734.478    -0.332
   4   2p1/2 -1/2   1   5     -40.73614703       -61877.484     0.331
   4   2p3/2  1/2  -2   3     -40.10255489        11723.157     0.333
   4   2p1/2  1/2   1   3     -40.73626594        61888.365    -0.332
   4   2p3/2  3/2  -2   3     -40.10243337        35186.654     0.998
                                                     -0.007    -0.000

   4   3s1/2 -1/2  -1  11      -4.48826030       -29938.817    -1.000
   4   3s1/2  1/2  -1   3      -4.48716738        29937.735     1.000
                                                     -1.082     0.000

   4   3p3/2 -3/2  -2  13      -2.38134483        -4284.094    -1.000
   4   3p3/2 -1/2  -2   4      -2.38098694        -1445.049    -0.321
   4   3p1/2 -1/2   1   5      -2.45733512        -7544.407     0.321
   4   3p3/2  1/2  -2   3      -2.38063238         1411.611     0.345
   4   3p1/2  1/2   1   3      -2.45769124         7578.087    -0.345
   4   3p3/2  3/2  -2   3      -2.38028107         4283.851     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.558
                                      (S)             1.565
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000136

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220943     -1761353.457    -0.992
   5   1s1/2  1/2  -1   2    -355.65220685      1761353.469     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530737      -154128.513    -0.999
   5   2s1/2  1/2  -1   2     -38.16529369       154128.576     0.999
                                                      0.063    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789505       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789109        -8615.466    -0.333
   5   2p1/2 -1/2   1   5     -31.72087439       -45066.691     0.332
   5   2p3/2  1/2  -2   3     -31.29788712         8615.060     0.333
   5   2p1/2  1/2   1   3     -31.72087830        45067.087    -0.332
   5   2p3/2  3/2  -2   2     -31.29788316        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526541       -21263.466    -1.000
   5   3s1/2  1/2  -1   3      -3.39522248        21263.477     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112829        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111349         -992.813    -0.332
   5   3p1/2 -1/2   1   5      -1.70939304        -5203.001     0.332
   5   3p3/2  1/2  -2   3      -1.66109869          991.278     0.334
   5   3p1/2  1/2   1   3      -1.70940780         5204.529    -0.334
   5   3p3/2  3/2  -2   3      -1.66108391         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000061

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05974081     -2023733.765    -0.991
   6   1s1/2  1/2  -1   2    -392.05973933      2023733.765     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01571560      -180158.321    -0.998
   6   2s1/2  1/2  -1   2     -43.01576867       180158.023     0.998
                                                     -0.298     0.000

   6   2p3/2 -3/2  -2   9     -35.61970171       -30275.996    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971540       -10091.323    -0.333
   6   2p1/2 -1/2   1   5     -36.14001823       -53013.880     0.332
   6   2p3/2  1/2  -2   3     -35.61972909        10092.658     0.333
   6   2p1/2  1/2   1   2     -36.14000484        53012.597    -0.332
   6   2p3/2  3/2  -2   2     -35.61974278        30275.945     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95767069       -25419.063    -1.000
   6   3s1/2  1/2  -1   3      -3.95780566        25419.168     1.000
                                                      0.105    -0.000

   6   3p3/2 -3/2  -2  14      -2.03859983        -3606.809    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864334        -1200.129    -0.335
   6   3p1/2 -1/2   1   5      -2.10027190        -6337.190     0.335
   6   3p3/2  1/2  -2   3      -2.03868692         1204.433     0.331
   6   3p1/2  1/2   1   3      -2.10022816         6332.858    -0.331
   6   3p3/2  3/2  -2   3      -2.03873055         3606.836     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.192
                                      (S)            -0.193
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000018

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22304254     -2312163.128    -0.990
   7   1s1/2  1/2  -1   2    -430.22305176      2312162.834     0.990
                                                     -0.295     0.000

   7   2s1/2 -1/2  -1   7     -48.06629424      -209115.679    -0.998
   7   2s1/2  1/2  -1   3     -48.06809072       209105.683     0.998
                                                     -9.995     0.000

   7   2p3/2 -3/2  -2   9     -40.12120346       -35187.775    -0.998
   7   2p3/2 -1/2  -2   3     -40.12167194       -11707.205    -0.335
   7   2p1/2 -1/2   1   5     -40.75573835       -61904.715     0.334
   7   2p3/2  1/2  -2   3     -40.12214109        11750.892     0.331
   7   2p1/2  1/2   1   3     -40.75527958        61862.742    -0.330
   7   2p3/2  3/2  -2   3     -40.12261092        35186.087     0.998
                                                      0.026     0.000

   7   3s1/2 -1/2  -1  11      -4.50289747       -29953.044    -1.000
   7   3s1/2  1/2  -1   3      -4.50710911        29957.384     1.000
                                                      4.340    -0.000

   7   3p3/2 -3/2  -2  14      -2.39515310        -4288.072    -1.000
   7   3p3/2 -1/2  -2   4      -2.39646971        -1370.141    -0.379
   7   3p1/2 -1/2   1   5      -2.47473175        -7629.201     0.379
   7   3p3/2  1/2  -2   4      -2.39783239         1498.916     0.285
   7   3p1/2  1/2   1   4      -2.47336282         7499.445    -0.284
   7   3p3/2  3/2  -2   3      -2.39924632         4289.054     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.925
                                      (S)            -5.950
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000386


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362473312
                  INT       -0.0362473312     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000189091
                  INT       -0.0000189091     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000037589
                  INT        0.0000037589     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037350594
                  INT       -0.0037350594     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010945742
                  INT       -0.0010945742     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000000086
                  INT        0.0000000086     RAT   0.9999999996
 IT   3  charge   DNS        0.0111670821
                  INT        0.0111670821     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013629003
                  INT       -0.0013629003     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000230934
                  INT        0.0000230934     RAT   1.0000000000
 IT   4  charge   DNS        0.0115577516
                  INT        0.0115577516     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010261510
                  INT       -0.0010261510     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003046
                  INT       -0.0000003046     RAT   0.9999999998
 IT   5  charge   DNS       -0.0637525653
                  INT       -0.0637525653     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002438218
                  INT       -0.0002438218     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000105590
                  INT       -0.0000105590     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686065201
                  INT       -0.0686065201     RAT   1.0000000000
 IT   6  spin     DNS        0.0000409502
                  INT        0.0000409502     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000559497
                  INT       -0.0000559497     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619194006
                  INT       -0.0619194006     RAT   1.0000000000
 IT   7  spin     DNS        0.0019370541
                  INT        0.0019370541     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002661491
                  INT       -0.0002661491     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199970716
 <SCF>:     TOTDOSEF    25.4199954535  TOTDOSEFX   25.4199954535

 <CHRDNS>:  TOTNOS       9.0199970716  DQ          -0.0000029284
 <CHRDNS>:  TOTDOS      25.4199954535  TOTDOSX     25.4199954535


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000293 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70186254


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.41 s     -0.00
  p    1.2469   1.5299    0.0144  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0189   0.0003  -0.00029 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0042   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0385   0.0001  -0.00019 -0.00000    -0.42 v+c   -0.42
 E_band         1.28330215 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0011  -0.0002  -0.00000  0.00000    -0.98 s      0.59
  p    1.9447   0.6502    0.0094  -0.0004  -0.00009 -0.00001    -0.01 ns    -0.00
  d   16.1491   2.6149   -0.2216  -0.0062   0.01599 -0.00002     0.01 cor    0.58
  f    0.3566   0.0667    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  18.5556   3.8940   -0.2072  -0.0065   0.01589 -0.00003    -0.98 v+c   -0.40
 E_band         2.24110303 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0011  -0.0003  -0.00000  0.00000    -1.46 s      1.31
  p    1.7975   0.7175    0.0114  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7366   3.5963   -0.0139  -0.0140   0.00341  0.00021     0.11 cor    1.30
  f    0.3464   0.0635    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  15.9821   4.9839    0.0024  -0.0146   0.00334  0.00020    -1.36 v+c   -0.06
 E_band         2.88500257 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.58 s      1.57
  p    1.7426   0.7619    0.0122  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5773   4.5954    0.0939  -0.0173  -0.00016  0.00015     0.13 cor    1.56
  f    0.3352   0.0606    0.0038   0.0002  -0.00001  0.00001   -0.00
 sum  13.7562   6.0596    0.1109  -0.0179  -0.00021  0.00015    -1.46 v+c    0.10
 E_band         3.50639019 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0032  -0.0000  -0.00000  0.00000    -0.18 s      0.09
  p    1.3906   0.7388    0.0116  -0.0004  -0.00026  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1148  -0.0005  -0.00548 -0.00002    -0.00 cor    0.09
  f    0.2859   0.0697    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1310  -0.0011  -0.00572 -0.00002    -0.18 v+c   -0.10
 E_band         2.14752464 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0034  -0.0000  -0.00000 -0.00000     0.05 s     -0.19
  p    1.3437   0.7949    0.0119  -0.0003  -0.00025  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.2024   0.0032  -0.00675 -0.00018    -0.06 cor   -0.19
  f    0.2743   0.0666    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  17.5155   5.0345    0.2190   0.0028  -0.00698 -0.00018    -0.01 v+c   -0.20
 E_band         2.78729110 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0035   0.0006  -0.00000 -0.00000     3.33 s     -5.95
  p    1.3432   0.8247    0.0117   0.0006  -0.00025 -0.00001    -0.01 ns     0.03
  d   22.8667   4.6098    0.4647   0.0622   0.02003 -0.00113    -0.71 cor   -5.92
  f    0.2631   0.0637    0.0013  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6715   6.1145    0.4812   0.0632   0.01980 -0.00114     2.61 v+c   -3.31
 E_band         3.44090892 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0069           -0.00025
 E_band         4.88219586 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788755397190     
 <SCF>:   QEL    21.894001704599855     
 <SCF>:   QEL    22.983929976457869     
 <SCF>:   QEL    24.059619514408283     
 <SCF>:   QEL    21.944839026291056     
 <SCF>:   QEL    23.034460537342294     
 <SCF>:   QEL    24.114494023147934     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11449   0.11449   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295762

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  1.0495D-05     B =  4.6563D-05
     rms-error for type  2:  V =  2.6677D-05     B =  3.2918D-05
     rms-error for type  3:  V =  1.8547D-05     B =  8.7625D-05
     rms-error for type  4:  V =  3.6193D-05     B =  2.3272D-04
     rms-error for type  5:  V =  1.7387D-05     B =  6.6389D-05
     rms-error for type  6:  V =  2.1805D-05     B =  2.1252D-04
     rms-error for type  7:  V =  4.5373D-05     B =  3.6573D-04
     iter. 101     average:  V =  4.5373D-05     B =  3.6573D-04

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 101 ERR 0.454E-04 0.366E-03 EF  0.70186  0.00000 D  25.420 M   0.0069  -0.0002
     ETOT      -3094.24295762    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750930     2     4    core     -
          Al     1  13   2  p  1/2      -3.993980
          Al     1  13   2  p  3/2      -3.961661     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613123     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123241     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679148
          Ti     2  22   2  p  3/2     -31.256144     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361404     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677828
          Ti     2  22   3  p  3/2      -1.629759     6    18    core     -

          V      3  23   1  s  1/2    -392.025385     2     2    core     -
          V      3  23   2  s  1/2     -42.980606     2     4    core     -
          V      3  23   2  p  1/2     -36.104983
          V      3  23   2  p  3/2     -35.584689     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202390     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047999     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736197
          Cr     4  24   2  p  3/2     -40.102606     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652208     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297889     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059739     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223030     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067188     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755502
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473999
          Cr     7  24   3  p  3/2      -2.397200     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648350      -345271.028    -0.997
   1   1s1/2  1/2  -1   2    -109.38647913       345271.032     0.997
                                                      0.004    -0.000

   1   2s1/2 -1/2  -1  12      -6.75093205       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75092753        23335.478     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96166413        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96166236        -1181.327    -0.333
   1   2p1/2 -1/2   1   5      -3.99397908        -6004.380     0.333
   1   2p3/2  1/2  -2   5      -3.96166058         1181.001     0.333
   1   2p1/2  1/2   1   2      -3.99398085         6004.706    -0.333
   1   2p3/2  3/2  -2   2      -3.96165881         3543.492     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    -355.61312389     -1761355.964    -0.992
   2   1s1/2  1/2  -1   2    -355.61312114      1761355.982     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.12330034      -154130.136    -0.999
   2   2s1/2  1/2  -1   3     -38.12318196       154130.771     0.999
                                                      0.635    -0.000

   2   2p3/2 -3/2  -2  10     -31.25619145       -25846.567    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615991        -8617.155    -0.333
   2   2p1/2 -1/2   1   5     -31.67913237       -45066.812     0.332
   2   2p3/2  1/2  -2   3     -31.25612837         8613.927     0.333
   2   2p1/2  1/2   1   3     -31.67916331        45069.931    -0.332
   2   2p3/2  3/2  -2   2     -31.25609684        25846.675     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36157884       -21216.366    -1.000
   2   3s1/2  1/2  -1   3      -3.36122825        21216.296     1.000
                                                     -0.069     0.000

   2   3p3/2 -3/2  -2  14      -1.62993276        -2965.151    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981629         -994.466    -0.327
   2   3p1/2 -1/2   1   5      -1.67777093        -5178.953     0.327
   2   3p3/2  1/2  -2   3      -1.62970038          982.422     0.340
   2   3p1/2  1/2   1   3      -1.67788698         5191.012    -0.339
   2   3p3/2  3/2  -2   3      -1.62958503         2965.133     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.580
                                      (S)             0.584
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000297

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02538697     -2023733.292    -0.991
   3   1s1/2  1/2  -1   2    -392.02538337      2023733.342     0.991
                                                      0.050    -0.000

   3   2s1/2 -1/2  -1   7     -42.98076963      -180157.270    -0.998
   3   2s1/2  1/2  -1   3     -42.98044209       180159.063     0.998
                                                      1.793    -0.000

   3   2p3/2 -3/2  -2   9     -35.58481846       -30276.009    -0.998
   3   2p3/2 -1/2  -2   3     -35.58473223       -10096.260    -0.332
   3   2p1/2 -1/2   1   5     -36.10494043       -53009.536     0.331
   3   2p3/2  1/2  -2   3     -35.58464602        10087.853     0.333
   3   2p1/2  1/2   1   3     -36.10502486        53017.636    -0.332
   3   2p3/2  3/2  -2   3     -35.58455985        30276.312     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92833149       -25384.619    -1.000
   3   3s1/2  1/2  -1   3      -3.92747798        25384.074     1.000
                                                     -0.545     0.000

   3   3p3/2 -3/2  -2  14      -2.01094028        -3598.360    -1.000
   3   3p3/2 -1/2  -2   4      -2.01065905        -1213.474    -0.321
   3   3p1/2 -1/2   1   5      -2.07179388        -6306.438     0.321
   3   3p3/2  1/2  -2   3      -2.01038039         1185.937     0.345
   3   3p1/2  1/2   1   3      -2.07207335         6334.099    -0.345
   3   3p3/2  3/2  -2   3      -2.01010423         3598.233     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.291
                                      (S)             1.298
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000267

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20239308     -2312158.854    -0.990
   4   1s1/2  1/2  -1   2    -430.20238739      2312158.937     0.990
                                                      0.083    -0.000

   4   2s1/2 -1/2  -1   7     -48.04822947      -209107.510    -0.998
   4   2s1/2  1/2  -1   3     -48.04776946       209110.052     0.998
                                                      2.542    -0.000

   4   2p3/2 -3/2  -2   9     -40.10278718       -35186.217    -0.998
   4   2p3/2 -1/2  -2   3     -40.10266660       -11734.428    -0.332
   4   2p1/2 -1/2   1   5     -40.73613807       -61877.519     0.331
   4   2p3/2  1/2  -2   3     -40.10254607        11723.203     0.333
   4   2p1/2  1/2   1   3     -40.73625598        61888.308    -0.332
   4   2p3/2  3/2  -2   3     -40.10242558        35186.646     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48825505       -29938.806    -1.000
   4   3s1/2  1/2  -1   3      -4.48717139        29937.733     1.000
                                                     -1.073     0.000

   4   3p3/2 -3/2  -2  13      -2.38133974        -4284.091    -1.000
   4   3p3/2 -1/2  -2   4      -2.38098491        -1444.901    -0.321
   4   3p1/2 -1/2   1   5      -2.45733597        -7544.553     0.321
   4   3p3/2  1/2  -2   3      -2.38063336         1411.747     0.345
   4   3p1/2  1/2   1   3      -2.45768907         7577.948    -0.345
   4   3p3/2  3/2  -2   3      -2.38028500         4283.850     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.544
                                      (S)             1.551
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000135

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220878     -1761353.455    -0.992
   5   1s1/2  1/2  -1   2    -355.65220625      1761353.467     0.992
                                                      0.012    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530765      -154128.513    -0.999
   5   2s1/2  1/2  -1   2     -38.16529429       154128.575     0.999
                                                      0.062    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789528       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789141        -8615.461    -0.333
   5   2p1/2 -1/2   1   5     -31.72087480       -45066.695     0.332
   5   2p3/2  1/2  -2   3     -31.29788753         8615.064     0.333
   5   2p1/2  1/2   1   3     -31.72087862        45067.082    -0.332
   5   2p3/2  3/2  -2   2     -31.29788366        25845.793     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526460       -21263.468    -1.000
   5   3s1/2  1/2  -1   3      -3.39522262        21263.478     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112746        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111298         -992.796    -0.332
   5   3p1/2 -1/2   1   5      -1.70939285        -5203.018     0.332
   5   3p3/2  1/2  -2   3      -1.66109851          991.295     0.334
   5   3p1/2  1/2   1   3      -1.70940730         5204.513    -0.334
   5   3p3/2  3/2  -2   3      -1.66108404         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.084
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000060

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973940     -2023733.761    -0.991
   6   1s1/2  1/2  -1   2    -392.05973796      2023733.762     0.991
                                                      0.001     0.000

   6   2s1/2 -1/2  -1   7     -43.01571770      -180158.311    -0.998
   6   2s1/2  1/2  -1   2     -43.01576771       180158.030     0.998
                                                     -0.281     0.000

   6   2p3/2 -3/2  -2   9     -35.61970330       -30275.994    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971620       -10091.361    -0.333
   6   2p1/2 -1/2   1   5     -36.14001823       -53013.842     0.332
   6   2p3/2  1/2  -2   3     -35.61972909        10092.619     0.333
   6   2p1/2  1/2   1   2     -36.14000562        53012.633    -0.332
   6   2p3/2  3/2  -2   2     -35.61974199        30275.946     0.998
                                                      0.001     0.000

   6   3s1/2 -1/2  -1  10      -3.95767446       -25419.069    -1.000
   6   3s1/2  1/2  -1   3      -3.95780154        25419.167     1.000
                                                      0.099    -0.000

   6   3p3/2 -3/2  -2  14      -2.03860346        -3606.810    -1.000
   6   3p3/2 -1/2  -2   3      -2.03864442        -1200.255    -0.335
   6   3p1/2 -1/2   1   5      -2.10027041        -6337.064     0.335
   6   3p3/2  1/2  -2   3      -2.03868544         1204.306     0.331
   6   3p1/2  1/2   1   3      -2.10022923         6332.987    -0.331
   6   3p3/2  3/2  -2   3      -2.03872651         3606.836     1.000
                                                      0.000    -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: -0.00000017

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22302584     -2312163.108    -0.990
   7   1s1/2  1/2  -1   2    -430.22303498      2312162.816     0.990
                                                     -0.292     0.000

   7   2s1/2 -1/2  -1   7     -48.06629958      -209115.600    -0.998
   7   2s1/2  1/2  -1   3     -48.06807610       209105.716     0.998
                                                     -9.884     0.000

   7   2p3/2 -3/2  -2   9     -40.12120530       -35187.760    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166858       -11707.444    -0.335
   7   2p1/2 -1/2   1   5     -40.75572971       -61904.474     0.334
   7   2p3/2  1/2  -2   3     -40.12213252        11750.646     0.331
   7   2p1/2  1/2   1   3     -40.75527603        61862.967    -0.330
   7   2p3/2  3/2  -2   3     -40.12259713        35186.091     0.998
                                                      0.025     0.000

   7   3s1/2 -1/2  -1  11      -4.50292096       -29953.069    -1.000
   7   3s1/2  1/2  -1   3      -4.50708577        29957.360     1.000
                                                      4.291    -0.000

   7   3p3/2 -3/2  -2  14      -2.39517583        -4288.078    -1.000
   7   3p3/2 -1/2  -2   4      -2.39647832        -1370.748    -0.379
   7   3p1/2 -1/2   1   5      -2.47472306        -7628.589     0.379
   7   3p3/2  1/2  -2   4      -2.39782589         1498.088     0.285
   7   3p1/2  1/2   1   4      -2.47336931         7500.279    -0.285
   7   3p3/2  3/2  -2   3      -2.39922355         4289.048     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.859
                                      (S)            -5.884
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000382


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362474801
                  INT       -0.0362474801     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000183662
                  INT       -0.0000183662     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000037126
                  INT        0.0000037126     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037349523
                  INT       -0.0037349523     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010831036
                  INT       -0.0010831036     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000001504
                  INT        0.0000001504     RAT   0.9999999999
 IT   3  charge   DNS        0.0111668826
                  INT        0.0111668826     RAT   1.0000000000
 IT   3  spin     DNS       -0.0013469228
                  INT       -0.0013469228     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000228490
                  INT        0.0000228490     RAT   1.0000000000
 IT   4  charge   DNS        0.0115575588
                  INT        0.0115575588     RAT   1.0000000000
 IT   4  spin     DNS       -0.0010131035
                  INT       -0.0010131035     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000003168
                  INT       -0.0000003168     RAT   1.0000000002
 IT   5  charge   DNS       -0.0637529016
                  INT       -0.0637529016     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002398719
                  INT       -0.0002398719     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000104410
                  INT       -0.0000104410     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686071508
                  INT       -0.0686071508     RAT   1.0000000000
 IT   6  spin     DNS        0.0000418978
                  INT        0.0000418978     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000552049
                  INT       -0.0000552049     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619215739
                  INT       -0.0619215739     RAT   1.0000000000
 IT   7  spin     DNS        0.0019181783
                  INT        0.0019181783     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002630888
                  INT       -0.0002630888     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199953901
 <SCF>:     TOTDOSEF    25.4199698782  TOTDOSEFX   25.4199698782

 <CHRDNS>:  TOTNOS       9.0199953901  DQ          -0.0000046099
 <CHRDNS>:  TOTDOS      25.4199698782  TOTDOSX     25.4199698782


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000461 els.
 E_F CORRECTION      0.00000018
 NEW FERMI ENERGY    0.70186272


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0010  -0.0001  -0.00000  0.00000    -0.40 s     -0.00
  p    1.2469   1.5299    0.0142  -0.0002   0.00016 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0186   0.0003  -0.00029 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0042   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0380   0.0001  -0.00019 -0.00000    -0.41 v+c   -0.41
 E_band         1.28330261 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0010  -0.0002  -0.00000  0.00000    -0.97 s      0.58
  p    1.9447   0.6502    0.0093  -0.0004  -0.00009 -0.00001    -0.01 ns    -0.00
  d   16.1489   2.6149   -0.2186  -0.0061   0.01579 -0.00002     0.01 cor    0.58
  f    0.3566   0.0667    0.0039   0.0002  -0.00001  0.00001   -0.00
 sum  18.5554   3.8940   -0.2044  -0.0065   0.01569 -0.00003    -0.97 v+c   -0.39
 E_band         2.24110413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0010  -0.0003  -0.00000  0.00000    -1.44 s      1.30
  p    1.7975   0.7175    0.0113  -0.0005  -0.00006 -0.00001    -0.01 ns    -0.01
  d   13.7365   3.5963   -0.0132  -0.0138   0.00334  0.00020     0.10 cor    1.29
  f    0.3464   0.0635    0.0038   0.0002  -0.00001  0.00001   -0.00
 sum  15.9820   4.9839    0.0030  -0.0144   0.00327  0.00020    -1.35 v+c   -0.06
 E_band         2.88500386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0011  -0.0003  -0.00000  0.00000    -1.56 s      1.55
  p    1.7426   0.7619    0.0121  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5773   4.5954    0.0931  -0.0171  -0.00017  0.00015     0.13 cor    1.54
  f    0.3352   0.0606    0.0038   0.0002  -0.00001  0.00001   -0.00
 sum  13.7561   6.0596    0.1100  -0.0177  -0.00022  0.00015    -1.44 v+c    0.10
 E_band         3.50639177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0032  -0.0000  -0.00000  0.00000    -0.18 s      0.08
  p    1.3906   0.7388    0.0115  -0.0004  -0.00025  0.00000     0.00 ns    -0.00
  d    9.9742   2.5881    0.1136  -0.0005  -0.00541 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0014  -0.0001   0.00002 -0.00000    0.00
 sum  11.8362   3.9448    0.1297  -0.0010  -0.00565 -0.00002    -0.18 v+c   -0.09
 E_band         2.14752421 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0033  -0.0000  -0.00000 -0.00000     0.05 s     -0.18
  p    1.3437   0.7949    0.0118  -0.0003  -0.00025  0.00000     0.00 ns     0.00
  d   15.7064   3.5845    0.1999   0.0031  -0.00666 -0.00017    -0.06 cor   -0.18
  f    0.2743   0.0666    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  17.5155   5.0345    0.2163   0.0027  -0.00689 -0.00018    -0.01 v+c   -0.19
 E_band         2.78729079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0034   0.0006  -0.00000 -0.00000     3.30 s     -5.88
  p    1.3432   0.8247    0.0116   0.0006  -0.00024 -0.00001    -0.01 ns     0.03
  d   22.8669   4.6098    0.4593   0.0615   0.01984 -0.00112    -0.70 cor   -5.86
  f    0.2631   0.0637    0.0013  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6716   6.1145    0.4756   0.0626   0.01961 -0.00112     2.58 v+c   -3.28
 E_band         3.44090894 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0068           -0.00024
 E_band         4.88219653 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955789783177806     
 <SCF>:   QEL    21.894002473394039     
 <SCF>:   QEL    22.983931361040380     
 <SCF>:   QEL    24.059621399144326     
 <SCF>:   QEL    21.944838061512417     
 <SCF>:   QEL    23.034459680140525     
 <SCF>:   QEL    24.114491313137989     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01074   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11449   0.11449  -0.00000    2   0.01074  -0.00753

     total energy       -3094.24295761

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  8.9242D-06     B =  4.5556D-05
     rms-error for type  2:  V =  1.9203D-05     B =  3.7651D-05
     rms-error for type  3:  V =  1.9143D-05     B =  7.9848D-05
     rms-error for type  4:  V =  2.6778D-05     B =  2.2741D-04
     rms-error for type  5:  V =  1.3069D-05     B =  6.5878D-05
     rms-error for type  6:  V =  1.5117D-05     B =  2.1797D-04
     rms-error for type  7:  V =  1.8448D-05     B =  3.6304D-04
     iter. 102     average:  V =  2.6778D-05     B =  3.6304D-04

     execution time for last iteration        13.233 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 102 ERR 0.268E-04 0.363E-03 EF  0.70186  0.00000 D  25.420 M   0.0068  -0.0002
     ETOT      -3094.24295761    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750927     2     4    core     -
          Al     1  13   2  p  1/2      -3.993977
          Al     1  13   2  p  3/2      -3.961658     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613057     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679117
          Ti     2  22   2  p  3/2     -31.256114     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361400     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629756     6    18    core     -

          V      3  23   1  s  1/2    -392.025314     2     2    core     -
          V      3  23   2  s  1/2     -42.980576     2     4    core     -
          V      3  23   2  p  1/2     -36.104948
          V      3  23   2  p  3/2     -35.584655     6    10    core     -
          V      3  23   3  s  1/2      -3.927901     2    12    core     -
          V      3  23   3  p  1/2      -2.071928
          V      3  23   3  p  3/2      -2.010519     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202301     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047966     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736156
          Cr     4  24   2  p  3/2     -40.102566     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652204     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165301     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395241     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661104     6    18    core     -

          V      6  23   1  s  1/2    -392.059731     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222961     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067167     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755476
          Cr     7  24   2  p  3/2     -40.121875     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648161      -345271.029    -0.997
   1   1s1/2  1/2  -1   2    -109.38647768       345271.033     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092860       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092456        23335.476     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96166076        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165917        -1181.310    -0.333
   1   2p1/2 -1/2   1   5      -3.99397608        -6004.396     0.333
   1   2p3/2  1/2  -2   4      -3.96165758         1181.018     0.333
   1   2p1/2  1/2   1   2      -3.99397767         6004.688    -0.333
   1   2p3/2  3/2  -2   2      -3.96165599         3543.492     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    -355.61305795     -1761355.910    -0.992
   2   1s1/2  1/2  -1   2    -355.61305539      1761355.927     0.992
                                                      0.018    -0.000

   2   2s1/2 -1/2  -1   8     -38.12327164      -154130.078    -0.999
   2   2s1/2  1/2  -1   3     -38.12315849       154130.685     0.999
                                                      0.607    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615895       -25846.553    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612881        -8617.078    -0.333
   2   2p1/2 -1/2   1   5     -31.67910235       -45066.852     0.332
   2   2p3/2  1/2  -2   3     -31.25609868         8613.993     0.333
   2   2p1/2  1/2   1   3     -31.67913191        45069.832    -0.332
   2   2p3/2  3/2  -2   2     -31.25606855        25846.656     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36156766       -21216.344    -1.000
   2   3s1/2  1/2  -1   3      -3.36123229        21216.279     1.000
                                                     -0.065     0.000

   2   3p3/2 -3/2  -2  14      -1.62992194        -2965.147    -1.000
   2   3p3/2 -1/2  -2   4      -1.62981053         -994.199    -0.327
   2   3p1/2 -1/2   1   5      -1.67777002        -5179.213     0.327
   2   3p3/2  1/2  -2   3      -1.62969962          982.676     0.339
   2   3p1/2  1/2   1   3      -1.67788105         5190.750    -0.339
   2   3p3/2  3/2  -2   3      -1.62958923         2965.129     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.556
                                      (S)             0.560
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000286

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02531562     -2023733.234    -0.991
   3   1s1/2  1/2  -1   2    -392.02531229      2023733.282     0.991
                                                      0.048    -0.000

   3   2s1/2 -1/2  -1   7     -42.98073097      -180157.237    -0.998
   3   2s1/2  1/2  -1   3     -42.98042131       180158.933     0.998
                                                      1.696    -0.000

   3   2p3/2 -3/2  -2   9     -35.58477701       -30275.999    -0.998
   3   2p3/2 -1/2  -2   3     -35.58469549       -10096.024    -0.332
   3   2p1/2 -1/2   1   5     -36.10490800       -53009.725     0.331
   3   2p3/2  1/2  -2   3     -35.58461401        10088.077     0.333
   3   2p1/2  1/2   1   3     -36.10498781        53017.382    -0.332
   3   2p3/2  3/2  -2   3     -35.58453254        30276.286     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92830485       -25384.576    -1.000
   3   3s1/2  1/2  -1   3      -3.92749789        25384.060     1.000
                                                     -0.516     0.000

   3   3p3/2 -3/2  -2  14      -2.01091446        -3598.351    -1.000
   3   3p3/2 -1/2  -2   4      -2.01064870        -1212.692    -0.322
   3   3p1/2 -1/2   1   5      -2.07179812        -6307.211     0.322
   3   3p3/2  1/2  -2   3      -2.01038524         1186.657     0.345
   3   3p1/2  1/2   1   3      -2.07206234         6333.363    -0.344
   3   3p3/2  3/2  -2   3      -2.01012402         3598.231     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.221
                                      (S)             1.227
  *********************************************************


          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    -430.20230397     -2312158.774    -0.990
   4   1s1/2  1/2  -1   2    -430.20229871      2312158.850     0.990
                                                      0.075    -0.000

   4   2s1/2 -1/2  -1   7     -48.04817462      -209107.518    -0.998
   4   2s1/2  1/2  -1   3     -48.04775652       209109.828     0.998
                                                      2.310    -0.000

   4   2p3/2 -3/2  -2   9     -40.10273066       -35186.212    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262106       -11733.908    -0.332
   4   2p1/2 -1/2   1   5     -40.73610285       -61877.967     0.331
   4   2p3/2  1/2  -2   3     -40.10251149        11723.704     0.333
   4   2p1/2  1/2   1   3     -40.73621003        61887.774    -0.332
   4   2p3/2  3/2  -2   3     -40.10240197        35186.601     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48820230       -29938.725    -1.000
   4   3s1/2  1/2  -1   3      -4.48721720        29937.751     1.000
                                                     -0.974     0.000

   4   3p3/2 -3/2  -2  13      -2.38128862        -4284.074    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096631        -1443.334    -0.322
   4   3p1/2 -1/2   1   5      -2.45734814        -7546.117     0.322
   4   3p3/2  1/2  -2   3      -2.38064670         1413.193     0.344
   4   3p1/2  1/2   1   3      -2.45766915         7576.476    -0.344
   4   3p3/2  3/2  -2   3      -2.38032974         4283.855     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.405
                                      (S)             1.412
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000123

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220470     -1761353.446    -0.992
   5   1s1/2  1/2  -1   2    -355.65220241      1761353.457     0.992
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530816      -154128.510    -0.999
   5   2s1/2  1/2  -1   2     -38.16529477       154128.573     0.999
                                                      0.063    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789542       -25845.782    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789157        -8615.460    -0.333
   5   2p1/2 -1/2   1   5     -31.72087496       -45066.694     0.332
   5   2p3/2  1/2  -2   3     -31.29788772         8615.065     0.333
   5   2p1/2  1/2   1   3     -31.72087876        45067.078    -0.332
   5   2p3/2  3/2  -2   2     -31.29788387        25845.792     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526238       -21263.472    -1.000
   5   3s1/2  1/2  -1   3      -3.39522041        21263.481     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112519        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111076         -992.794    -0.332
   5   3p1/2 -1/2   1   5      -1.70939068        -5203.021     0.332
   5   3p3/2  1/2  -2   3      -1.66109633          991.297     0.334
   5   3p1/2  1/2   1   3      -1.70940508         5204.511    -0.334
   5   3p3/2  3/2  -2   3      -1.66108192         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000058

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973184     -2023733.745    -0.991
   6   1s1/2  1/2  -1   2    -392.05973060      2023733.747     0.991
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   7     -43.01572892      -180158.243    -0.998
   6   2s1/2  1/2  -1   2     -43.01575793       180158.080     0.998
                                                     -0.163     0.000

   6   2p3/2 -3/2  -2   9     -35.61971152       -30275.981    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971894       -10091.627    -0.333
   6   2p1/2 -1/2   1   5     -36.14001551       -53013.580     0.332
   6   2p3/2  1/2  -2   2     -35.61972637        10092.351     0.333
   6   2p1/2  1/2   1   2     -36.14000825        53012.885    -0.332
   6   2p3/2  3/2  -2   2     -35.61973379        30275.953     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95770009       -25419.096    -1.000
   6   3s1/2  1/2  -1   3      -3.95777298        25419.154     1.000
                                                      0.058    -0.000

   6   3p3/2 -3/2  -2  14      -2.03862833        -3606.816    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865171        -1201.121    -0.334
   6   3p1/2 -1/2   1   5      -2.10026000        -6336.195     0.334
   6   3p3/2  1/2  -2   3      -2.03867511         1203.432     0.332
   6   3p1/2  1/2   1   3      -2.10023650         6333.867    -0.332
   6   3p3/2  3/2  -2   3      -2.03869853         3606.832     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.102
                                      (S)            -0.102
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22295660     -2312163.023    -0.990
   7   1s1/2  1/2  -1   2    -430.22296521      2312162.750     0.990
                                                     -0.273     0.000

   7   2s1/2 -1/2  -1   7     -48.06633562      -209115.192    -0.998
   7   2s1/2  1/2  -1   3     -48.06799919       209105.937     0.998
                                                     -9.255     0.000

   7   2p3/2 -3/2  -2   9     -40.12122366       -35187.685    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165753       -11708.801    -0.334
   7   2p1/2 -1/2   1   5     -40.75568888       -61903.125     0.333
   7   2p3/2  1/2  -2   3     -40.12209198        11749.257     0.331
   7   2p1/2  1/2   1   3     -40.75526403        61864.256    -0.330
   7   2p3/2  3/2  -2   3     -40.12252702        35186.122     0.998
                                                      0.024     0.000

   7   3s1/2 -1/2  -1  11      -4.50305343       -29953.204    -1.000
   7   3s1/2  1/2  -1   3      -4.50695326        29957.222     1.000
                                                      4.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.39530426        -4288.108    -1.000
   7   3p3/2 -1/2  -2   4      -2.39652662        -1374.205    -0.376
   7   3p1/2 -1/2   1   5      -2.47467389        -7625.101     0.376
   7   3p3/2  1/2  -2   4      -2.39778865         1493.426     0.288
   7   3p1/2  1/2   1   4      -2.47340608         7504.971    -0.288
   7   3p3/2  3/2  -2   3      -2.39909446         4289.017     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.486
                                      (S)            -5.510
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000358


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362479540
                  INT       -0.0362479540     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000164321
                  INT       -0.0000164321     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000034467
                  INT        0.0000034467     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037351714
                  INT       -0.0037351714     RAT   1.0000000000
 IT   2  spin     DNS       -0.0010120659
                  INT       -0.0010120659     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000004529
                  INT        0.0000004529     RAT   1.0000000000
 IT   3  charge   DNS        0.0111666035
                  INT        0.0111666035     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012514797
                  INT       -0.0012514797     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000212677
                  INT        0.0000212677     RAT   1.0000000000
 IT   4  charge   DNS        0.0115581313
                  INT        0.0115581313     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009411041
                  INT       -0.0009411041     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000490
                  INT       -0.0000000490     RAT   1.0000000013
 IT   5  charge   DNS       -0.0637536437
                  INT       -0.0637536437     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002216758
                  INT       -0.0002216758     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000098406
                  INT       -0.0000098406     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686091278
                  INT       -0.0686091278     RAT   1.0000000000
 IT   6  spin     DNS        0.0000368566
                  INT        0.0000368566     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000506814
                  INT       -0.0000506814     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619320013
                  INT       -0.0619320013     RAT   1.0000000000
 IT   7  spin     DNS        0.0017941712
                  INT        0.0017941712     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002454469
                  INT       -0.0002454469     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199691898
 <SCF>:     TOTDOSEF    25.4199350787  TOTDOSEFX   25.4199350787

 <CHRDNS>:  TOTNOS       9.0199691898  DQ          -0.0000308102
 <CHRDNS>:  TOTDOS      25.4199350787  TOTDOSX     25.4199350787


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00003081 els.
 E_F CORRECTION      0.00000121
 NEW FERMI ENERGY    0.70186393


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.37 s     -0.00
  p    1.2469   1.5299    0.0133  -0.0002   0.00015 -0.00001    -0.00 ns     0.00
  d    1.3223   0.3134    0.0173   0.0003  -0.00028 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0039   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0354   0.0001  -0.00018 -0.00000    -0.37 v+c   -0.38
 E_band         1.28330540 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0010  -0.0002  -0.00000  0.00000    -0.91 s      0.56
  p    1.9447   0.6502    0.0088  -0.0003  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1485   2.6149   -0.2017  -0.0058   0.01467 -0.00002     0.01 cor    0.56
  f    0.3566   0.0667    0.0036   0.0002  -0.00001  0.00001   -0.00
 sum  18.5549   3.8940   -0.1884  -0.0061   0.01458 -0.00002    -0.92 v+c   -0.36
 E_band         2.24110842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0010  -0.0002  -0.00000  0.00000    -1.35 s      1.23
  p    1.7974   0.7175    0.0106  -0.0005  -0.00005 -0.00001    -0.01 ns    -0.01
  d   13.7364   3.5963   -0.0105  -0.0130   0.00308  0.00019     0.10 cor    1.22
  f    0.3464   0.0635    0.0036   0.0001  -0.00001  0.00001   -0.00
 sum  15.9819   4.9839    0.0046  -0.0135   0.00302  0.00019    -1.27 v+c   -0.05
 E_band         2.88500975 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0003  -0.00000  0.00000    -1.43 s      1.41
  p    1.7426   0.7619    0.0113  -0.0005  -0.00004 -0.00001    -0.01 ns    -0.01
  d   11.5771   4.5954    0.0865  -0.0157  -0.00007  0.00014     0.12 cor    1.41
  f    0.3352   0.0606    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  13.7560   6.0596    0.1023  -0.0162  -0.00012  0.00013    -1.32 v+c    0.08
 E_band         3.50640086 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0030  -0.0000  -0.00000  0.00000    -0.17 s      0.08
  p    1.3906   0.7388    0.0107  -0.0003  -0.00024  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.1056  -0.0005  -0.00500 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  11.8360   3.9448    0.1206  -0.0010  -0.00522 -0.00002    -0.17 v+c   -0.09
 E_band         2.14752285 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0031  -0.0000  -0.00000 -0.00000     0.00 s     -0.10
  p    1.3437   0.7949    0.0111  -0.0003  -0.00023  0.00000     0.00 ns     0.00
  d   15.7063   3.5845    0.1840   0.0024  -0.00610 -0.00015    -0.05 cor   -0.10
  f    0.2743   0.0666    0.0012  -0.0001   0.00002 -0.00000    0.00
 sum  17.5153   5.0345    0.1994   0.0020  -0.00632 -0.00015    -0.04 v+c   -0.15
 E_band         2.78729047 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0032   0.0005  -0.00000 -0.00000     3.09 s     -5.51
  p    1.3431   0.8247    0.0109   0.0005  -0.00023 -0.00001    -0.01 ns     0.02
  d   22.8676   4.6098    0.4281   0.0576   0.01867 -0.00104    -0.65 cor   -5.49
  f    0.2631   0.0637    0.0012  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6723   6.1145    0.4434   0.0585   0.01846 -0.00105     2.42 v+c   -3.06
 E_band         3.44091472 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4199   9.0200             0.0063           -0.00022
 E_band         4.88220233 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955793446396491     
 <SCF>:   QEL    21.894003098080532     
 <SCF>:   QEL    22.983935403488370     
 <SCF>:   QEL    24.059630433100061     
 <SCF>:   QEL    21.944832308283555     
 <SCF>:   QEL    23.034455167124477     
 <SCF>:   QEL    24.114486425408014     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00752
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01074   0.00752
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00752
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00752
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00752
       7   721  24  24.11449   0.11449  -0.00000    2   0.01074  -0.00752

     total energy       -3094.24295750

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  8.0878D-06     B =  4.3812D-05
     rms-error for type  2:  V =  4.0115D-05     B =  6.1004D-05
     rms-error for type  3:  V =  1.2357D-05     B =  5.4677D-05
     rms-error for type  4:  V =  3.4148D-05     B =  2.1982D-04
     rms-error for type  5:  V =  1.2983D-05     B =  6.9810D-05
     rms-error for type  6:  V =  8.6871D-06     B =  2.4617D-04
     rms-error for type  7:  V =  4.1463D-05     B =  3.3435D-04
     iter. 103     average:  V =  4.1463D-05     B =  3.3435D-04

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 103 ERR 0.415E-04 0.334E-03 EF  0.70186  0.00000 D  25.420 M   0.0063  -0.0002
     ETOT      -3094.24295750    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750926     2     4    core     -
          Al     1  13   2  p  1/2      -3.993977
          Al     1  13   2  p  3/2      -3.961658     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613049     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123212     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679114
          Ti     2  22   2  p  3/2     -31.256110     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361400     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025306     2     2    core     -
          V      3  23   2  s  1/2     -42.980573     2     4    core     -
          V      3  23   2  p  1/2     -36.104944
          V      3  23   2  p  3/2     -35.584651     6    10    core     -
          V      3  23   3  s  1/2      -3.927901     2    12    core     -
          V      3  23   3  p  1/2      -2.071928
          V      3  23   3  p  3/2      -2.010519     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202291     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047962     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736152
          Cr     4  24   2  p  3/2     -40.102562     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457506
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652203     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165302     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720877
          Ti     5  22   2  p  3/2     -31.297890     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395241     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661103     6    18    core     -

          V      6  23   1  s  1/2    -392.059731     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222953     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067166     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755473
          Cr     7  24   2  p  3/2     -40.121873     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505004     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473999
          Cr     7  24   3  p  3/2      -2.397200     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648146      -345271.030    -0.997
   1   1s1/2  1/2  -1   2    -109.38647760       345271.033     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092824       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092426        23335.475     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96166041        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165884        -1181.307    -0.333
   1   2p1/2 -1/2   1   5      -3.99397577        -6004.398     0.333
   1   2p3/2  1/2  -2   2      -3.96165728         1181.020     0.333
   1   2p1/2  1/2   1   2      -3.99397734         6004.686    -0.333
   1   2p3/2  3/2  -2   2      -3.96165571         3543.491     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    -355.61305061     -1761355.904    -0.992
   2   1s1/2  1/2  -1   2    -355.61304809      1761355.921     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12326778      -154130.075    -0.999
   2   2s1/2  1/2  -1   3     -38.12315682       154130.671     0.999
                                                      0.596    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615482       -25846.552    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612526        -8617.047    -0.333
   2   2p1/2 -1/2   1   5     -31.67909935       -45066.877     0.332
   2   2p3/2  1/2  -2   3     -31.25609571         8614.022     0.333
   2   2p1/2  1/2   1   3     -31.67912834        45069.800    -0.332
   2   2p3/2  3/2  -2   2     -31.25606616        25846.653     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36156416       -21216.341    -1.000
   2   3s1/2  1/2  -1   3      -3.36123519        21216.278     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.62991850        -2965.146    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980921         -994.087    -0.327
   2   3p1/2 -1/2   1   5      -1.67777076        -5179.324     0.327
   2   3p3/2  1/2  -2   3      -1.62970041          982.783     0.339
   2   3p1/2  1/2   1   3      -1.67787968         5190.642    -0.339
   2   3p3/2  3/2  -2   3      -1.62959210         2965.129     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.546
                                      (S)             0.550
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000281

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02530784     -2023733.228    -0.991
   3   1s1/2  1/2  -1   2    -392.02530457      2023733.275     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98072384      -180157.251    -0.998
   3   2s1/2  1/2  -1   3     -42.98042242       180158.901     0.998
                                                      1.650    -0.000

   3   2p3/2 -3/2  -2   9     -35.58477022       -30276.000    -0.998
   3   2p3/2 -1/2  -2   3     -35.58469087       -10095.917    -0.332
   3   2p1/2 -1/2   1   5     -36.10490548       -53009.823     0.331
   3   2p3/2  1/2  -2   3     -35.58461155        10088.181     0.333
   3   2p1/2  1/2   1   3     -36.10498316        53017.277    -0.332
   3   2p3/2  3/2  -2   3     -35.58453225        30276.280     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92829396       -25384.566    -1.000
   3   3s1/2  1/2  -1   3      -3.92750843        25384.065     1.000
                                                     -0.501     0.000

   3   3p3/2 -3/2  -2  14      -2.01090383        -3598.349    -1.000
   3   3p3/2 -1/2  -2   4      -2.01064518        -1212.334    -0.322
   3   3p1/2 -1/2   1   5      -2.07180134        -6307.570     0.322
   3   3p3/2  1/2  -2   3      -2.01038870         1186.990     0.344
   3   3p1/2  1/2   1   3      -2.07205856         6333.028    -0.344
   3   3p3/2  3/2  -2   3      -2.01013434         3598.232     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.189
                                      (S)             1.195
  *********************************************************


          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    -430.20229403     -2312158.766    -0.990
   4   1s1/2  1/2  -1   2    -430.20228891      2312158.838     0.990
                                                      0.072    -0.000

   4   2s1/2 -1/2  -1   7     -48.04816096      -209107.562    -0.998
   4   2s1/2  1/2  -1   3     -48.04776316       209109.759     0.998
                                                      2.197    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271848       -35186.218    -0.998
   4   2p3/2 -1/2  -2   3     -40.10261419       -11733.659    -0.332
   4   2p1/2 -1/2   1   5     -40.73610116       -61878.199     0.331
   4   2p3/2  1/2  -2   3     -40.10250993        11723.950     0.333
   4   2p1/2  1/2   1   3     -40.73620315        61887.532    -0.332
   4   2p3/2  3/2  -2   3     -40.10240570        35186.589     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48817824       -29938.697    -1.000
   4   3s1/2  1/2  -1   3      -4.48724079        29937.773     1.000
                                                     -0.924     0.000

   4   3p3/2 -3/2  -2  13      -2.38126526        -4284.067    -1.000
   4   3p3/2 -1/2  -2   4      -2.38095863        -1442.580    -0.323
   4   3p1/2 -1/2   1   5      -2.45735541        -7546.875     0.322
   4   3p3/2  1/2  -2   3      -2.38065445         1413.895     0.344
   4   3p1/2  1/2   1   3      -2.45766092         7575.768    -0.344
   4   3p3/2  3/2  -2   3      -2.38035266         4283.860     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.339
                                      (S)             1.345
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000117

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220447     -1761353.445    -0.992
   5   1s1/2  1/2  -1   2    -355.65220225      1761353.456     0.992
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530884      -154128.508    -0.999
   5   2s1/2  1/2  -1   2     -38.16529479       154128.575     0.999
                                                      0.067    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789598       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789197        -8615.468    -0.333
   5   2p1/2 -1/2   1   5     -31.72087520       -45066.686     0.332
   5   2p3/2  1/2  -2   3     -31.29788796         8615.057     0.333
   5   2p1/2  1/2   1   3     -31.72087915        45067.086    -0.332
   5   2p3/2  3/2  -2   2     -31.29788394        25845.792     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526326       -21263.473    -1.000
   5   3s1/2  1/2  -1   3      -3.39521940        21263.481     1.000
                                                      0.008    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112603        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66111099         -992.825    -0.332
   5   3p1/2 -1/2   1   5      -1.70939031        -5202.989     0.332
   5   3p3/2  1/2  -2   3      -1.66109596          991.266     0.334
   5   3p1/2  1/2   1   3      -1.70940532         5204.543    -0.334
   5   3p3/2  3/2  -2   3      -1.66108093         2976.136     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.086
                                      (S)             0.086
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000059

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973114     -2023733.742    -0.991
   6   1s1/2  1/2  -1   2    -392.05972993      2023733.746     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573323      -180158.220    -0.998
   6   2s1/2  1/2  -1   2     -43.01575428       180158.101     0.998
                                                     -0.119     0.000

   6   2p3/2 -3/2  -2   9     -35.61971488       -30275.977    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972023       -10091.729    -0.333
   6   2p1/2 -1/2   1   5     -36.14001472       -53013.482     0.332
   6   2p3/2  1/2  -2   2     -35.61972557        10092.249     0.333
   6   2p1/2  1/2   1   2     -36.14000950        53012.982    -0.332
   6   2p3/2  3/2  -2   2     -35.61973091        30275.957     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95771037       -25419.104    -1.000
   6   3s1/2  1/2  -1   3      -3.95776272        25419.148     1.000
                                                      0.044    -0.000

   6   3p3/2 -3/2  -2  14      -2.03863834        -3606.817    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865505        -1201.450    -0.334
   6   3p1/2 -1/2   1   5      -2.10025664        -6335.865     0.334
   6   3p3/2  1/2  -2   3      -2.03867177         1203.102     0.332
   6   3p1/2  1/2   1   3      -2.10023983         6334.200    -0.332
   6   3p3/2  3/2  -2   3      -2.03868850         3606.831     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.072
                                      (S)            -0.072
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22294915     -2312163.011    -0.990
   7   1s1/2  1/2  -1   2    -430.22295756      2312162.744     0.990
                                                     -0.267     0.000

   7   2s1/2 -1/2  -1   7     -48.06635232      -209115.079    -0.998
   7   2s1/2  1/2  -1   3     -48.06797915       209106.028     0.998
                                                     -9.051     0.000

   7   2p3/2 -3/2  -2   9     -40.12123573       -35187.665    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166003       -11709.244    -0.334
   7   2p1/2 -1/2   1   5     -40.75568178       -61902.694     0.333
   7   2p3/2  1/2  -2   3     -40.12208488        11748.806     0.331
   7   2p1/2  1/2   1   3     -40.75526632        61864.683    -0.330
   7   2p3/2  3/2  -2   3     -40.12251029        35186.136     0.998
                                                      0.023     0.000

   7   3s1/2 -1/2  -1  11      -4.50309702       -29953.249    -1.000
   7   3s1/2  1/2  -1   3      -4.50691066        29957.179     1.000
                                                      3.930    -0.000

   7   3p3/2 -3/2  -2  14      -2.39534658        -4288.118    -1.000
   7   3p3/2 -1/2  -2   4      -2.39654279        -1375.338    -0.375
   7   3p1/2 -1/2   1   5      -2.47465851        -7623.958     0.375
   7   3p3/2  1/2  -2   4      -2.39777697         1491.918     0.289
   7   3p1/2  1/2   1   4      -2.47341866         7506.489    -0.289
   7   3p3/2  3/2  -2   3      -2.39905299         4289.007     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.365
                                      (S)            -5.388
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000350


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362487288
                  INT       -0.0362487288     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000161696
                  INT       -0.0000161696     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033599
                  INT        0.0000033599     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037348272
                  INT       -0.0037348272     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009869938
                  INT       -0.0009869938     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003891
                  INT        0.0000003891     RAT   1.0000000000
 IT   3  charge   DNS        0.0111643372
                  INT        0.0111643372     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012187331
                  INT       -0.0012187331     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000206857
                  INT        0.0000206857     RAT   1.0000000000
 IT   4  charge   DNS        0.0115552376
                  INT        0.0115552376     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009182953
                  INT       -0.0009182953     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001517
                  INT        0.0000001517     RAT   0.9999999996
 IT   5  charge   DNS       -0.0637558599
                  INT       -0.0637558599     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002171193
                  INT       -0.0002171193     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000096747
                  INT       -0.0000096747     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686123022
                  INT       -0.0686123022     RAT   1.0000000000
 IT   6  spin     DNS        0.0000318199
                  INT        0.0000318199     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000491252
                  INT       -0.0000491252     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619375424
                  INT       -0.0619375424     RAT   1.0000000000
 IT   7  spin     DNS        0.0017482750
                  INT        0.0017482750     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002396311
                  INT       -0.0002396311     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199958801
 <SCF>:     TOTDOSEF    25.4198857279  TOTDOSEFX   25.4198857279

 <CHRDNS>:  TOTNOS       9.0199958801  DQ          -0.0000041199
 <CHRDNS>:  TOTDOS      25.4198857279  TOTDOSX     25.4198857279


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000412 els.
 E_F CORRECTION      0.00000016
 NEW FERMI ENERGY    0.70186409


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.36 s     -0.00
  p    1.2469   1.5299    0.0129  -0.0002   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0168   0.0003  -0.00027 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0038   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0344   0.0001  -0.00018 -0.00000    -0.36 v+c   -0.36
 E_band         1.28330529 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0010  -0.0002  -0.00000  0.00000    -0.90 s      0.55
  p    1.9446   0.6502    0.0085  -0.0003  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1475   2.6149   -0.1961  -0.0056   0.01431 -0.00002     0.01 cor    0.55
  f    0.3566   0.0667    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  18.5539   3.8940   -0.1831  -0.0060   0.01421 -0.00002    -0.90 v+c   -0.35
 E_band         2.24111005 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0010  -0.0002  -0.00000  0.00000    -1.32 s      1.20
  p    1.7974   0.7175    0.0103  -0.0004  -0.00005 -0.00001    -0.01 ns    -0.01
  d   13.7357   3.5963   -0.0100  -0.0126   0.00304  0.00019     0.10 cor    1.19
  f    0.3464   0.0635    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  15.9811   4.9839    0.0047  -0.0132   0.00298  0.00018    -1.23 v+c   -0.05
 E_band         2.88501028 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0002  -0.00000  0.00000    -1.38 s      1.34
  p    1.7425   0.7619    0.0110  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.01
  d   11.5768   4.5954    0.0836  -0.0151   0.00001  0.00013     0.11 cor    1.34
  f    0.3352   0.0606    0.0034   0.0001  -0.00001  0.00001   -0.00
 sum  13.7555   6.0596    0.0989  -0.0156  -0.00003  0.00013    -1.27 v+c    0.07
 E_band         3.50640121 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0029  -0.0000  -0.00000  0.00000    -0.17 s      0.09
  p    1.3906   0.7388    0.0104  -0.0003  -0.00023  0.00000     0.00 ns    -0.00
  d    9.9741   2.5881    0.1026  -0.0005  -0.00485 -0.00002    -0.00 cor    0.09
  f    0.2859   0.0697    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  11.8360   3.9448    0.1172  -0.0010  -0.00506 -0.00002    -0.17 v+c   -0.08
 E_band         2.14752255 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0030  -0.0000  -0.00000  0.00000    -0.02 s     -0.07
  p    1.3437   0.7949    0.0108  -0.0003  -0.00022  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.1783   0.0021  -0.00591 -0.00014    -0.05 cor   -0.07
  f    0.2742   0.0666    0.0012  -0.0001   0.00001 -0.00000    0.00
 sum  17.5155   5.0345    0.1932   0.0018  -0.00612 -0.00014    -0.06 v+c   -0.13
 E_band         2.78729015 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0031   0.0005  -0.00000 -0.00000     3.02 s     -5.39
  p    1.3431   0.8247    0.0105   0.0005  -0.00022 -0.00001    -0.01 ns     0.02
  d   22.8685   4.6098    0.4177   0.0562   0.01827 -0.00102    -0.64 cor   -5.36
  f    0.2631   0.0637    0.0012  -0.0001   0.00001 -0.00000   -0.00
 sum  24.6732   6.1145    0.4326   0.0572   0.01807 -0.00103     2.37 v+c   -3.00
 E_band         3.44091572 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4199   9.0200             0.0062           -0.00022
 E_band         4.88220250 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955793511943419     
 <SCF>:   QEL    21.894005160525499     
 <SCF>:   QEL    22.983936268814421     
 <SCF>:   QEL    24.059630675881358     
 <SCF>:   QEL    21.944831988150042     
 <SCF>:   QEL    23.034454971450195     
 <SCF>:   QEL    24.114485964967582     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00752
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00752
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00752
       5   721  22  21.94483  -0.05517   0.00000    2   0.01074  -0.00752
       6   721  23  23.03445   0.03445  -0.00000    2   0.01074  -0.00752
       7   721  24  24.11449   0.11449   0.00000    2   0.01074  -0.00752

     total energy       -3094.24295749

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  8.9837D-06     B =  4.4602D-05
     rms-error for type  2:  V =  2.2302D-05     B =  6.5757D-05
     rms-error for type  3:  V =  1.8930D-05     B =  5.2770D-05
     rms-error for type  4:  V =  3.3771D-05     B =  2.2500D-04
     rms-error for type  5:  V =  1.3996D-05     B =  7.3670D-05
     rms-error for type  6:  V =  1.0541D-05     B =  2.5415D-04
     rms-error for type  7:  V =  5.1486D-05     B =  3.2036D-04
     iter. 104     average:  V =  5.1486D-05     B =  3.2036D-04

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 104 ERR 0.515E-04 0.320E-03 EF  0.70186  0.00000 D  25.420 M   0.0062  -0.0002
     ETOT      -3094.24295749    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613031     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123206     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679106
          Ti     2  22   2  p  3/2     -31.256103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025287     2     2    core     -
          V      3  23   2  s  1/2     -42.980566     2     4    core     -
          V      3  23   2  p  1/2     -36.104936
          V      3  23   2  p  3/2     -35.584643     6    10    core     -
          V      3  23   3  s  1/2      -3.927901     2    12    core     -
          V      3  23   3  p  1/2      -2.071927
          V      3  23   3  p  3/2      -2.010518     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202266     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047953     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736141
          Cr     4  24   2  p  3/2     -40.102551     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487709     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380808     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165303     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720878
          Ti     5  22   2  p  3/2     -31.297891     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395241     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709397
          Ti     5  22   3  p  3/2      -1.661103     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957736     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222928     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067157     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755463
          Cr     7  24   2  p  3/2     -40.121863     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648055      -345271.030    -0.997
   1   1s1/2  1/2  -1   2    -109.38647682       345271.033     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092617       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092235        23335.475     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96165843        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165693        -1181.302    -0.333
   1   2p1/2 -1/2   1   5      -3.99397392        -6004.404     0.333
   1   2p3/2  1/2  -2   6      -3.96165543         1181.026     0.333
   1   2p1/2  1/2   1   2      -3.99397542         6004.680    -0.333
   1   2p3/2  3/2  -2   2      -3.96165392         3543.491     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    -355.61303267     -1761355.888    -0.992
   2   1s1/2  1/2  -1   2    -355.61303023      1761355.905     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12326068      -154130.058    -0.999
   2   2s1/2  1/2  -1   3     -38.12315066       154130.649     0.999
                                                      0.591    -0.000

   2   2p3/2 -3/2  -2  10     -31.25614659       -25846.548    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611729        -8617.032    -0.333
   2   2p1/2 -1/2   1   5     -31.67909155       -45066.882     0.332
   2   2p3/2  1/2  -2   3     -31.25608800         8614.034     0.333
   2   2p1/2  1/2   1   3     -31.67912029        45069.779    -0.332
   2   2p3/2  3/2  -2   2     -31.25605871        25846.648     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36156194       -21216.337    -1.000
   2   3s1/2  1/2  -1   3      -3.36123577        21216.274     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.62991632        -2965.146    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980797         -994.038    -0.327
   2   3p1/2 -1/2   1   5      -1.67777043        -5179.372     0.327
   2   3p3/2  1/2  -2   3      -1.62970011          982.830     0.339
   2   3p1/2  1/2   1   3      -1.67787841         5190.593    -0.339
   2   3p3/2  3/2  -2   3      -1.62959273         2965.129     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.541
                                      (S)             0.545
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000278

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02528902     -2023733.211    -0.991
   3   1s1/2  1/2  -1   2    -392.02528584      2023733.258     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98071654      -180157.229    -0.998
   3   2s1/2  1/2  -1   3     -42.98041540       180158.878     0.998
                                                      1.649    -0.000

   3   2p3/2 -3/2  -2   9     -35.58476164       -30275.995    -0.998
   3   2p3/2 -1/2  -2   3     -35.58468238       -10095.912    -0.332
   3   2p1/2 -1/2   1   5     -36.10489697       -53009.818     0.331
   3   2p3/2  1/2  -2   3     -35.58460314        10088.184     0.333
   3   2p1/2  1/2   1   3     -36.10497457        53017.264    -0.332
   3   2p3/2  3/2  -2   3     -35.58452393        30276.274     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92829292       -25384.561    -1.000
   3   3s1/2  1/2  -1   3      -3.92750817        25384.059     1.000
                                                     -0.502     0.000

   3   3p3/2 -3/2  -2  14      -2.01090280        -3598.348    -1.000
   3   3p3/2 -1/2  -2   4      -2.01064443        -1212.320    -0.322
   3   3p1/2 -1/2   1   5      -2.07180084        -6307.582     0.322
   3   3p3/2  1/2  -2   3      -2.01038823         1187.002     0.344
   3   3p1/2  1/2   1   3      -2.07205778         6333.014    -0.344
   3   3p3/2  3/2  -2   3      -2.01013414         3598.231     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.187
                                      (S)             1.193
  *********************************************************


          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    -430.20226820     -2312158.739    -0.990
   4   1s1/2  1/2  -1   2    -430.20226315      2312158.812     0.990
                                                      0.073    -0.000

   4   2s1/2 -1/2  -1   7     -48.04815513      -209107.513    -0.998
   4   2s1/2  1/2  -1   3     -48.04775157       209109.743     0.998
                                                      2.230    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271012       -35186.208    -0.998
   4   2p3/2 -1/2  -2   3     -40.10260434       -11733.726    -0.332
   4   2p1/2 -1/2   1   5     -40.73608968       -61878.119     0.331
   4   2p3/2  1/2  -2   3     -40.10249858        11723.878     0.333
   4   2p1/2  1/2   1   3     -40.73619312        61887.585    -0.332
   4   2p3/2  3/2  -2   3     -40.10239287        35186.584     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48818422       -29938.699    -1.000
   4   3s1/2  1/2  -1   3      -4.48723335        29937.759     1.000
                                                     -0.940     0.000

   4   3p3/2 -3/2  -2  13      -2.38127104        -4284.068    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096002        -1442.791    -0.322
   4   3p1/2 -1/2   1   5      -2.45735258        -7546.660     0.322
   4   3p3/2  1/2  -2   3      -2.38065152         1413.698     0.344
   4   3p1/2  1/2   1   3      -2.45766243         7575.964    -0.344
   4   3p3/2  3/2  -2   3      -2.38034548         4283.857     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.357
                                      (S)             1.363
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220277     -1761353.440    -0.992
   5   1s1/2  1/2  -1   2    -355.65220057      1761353.451     0.992
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530879      -154128.511    -0.999
   5   2s1/2  1/2  -1   2     -38.16529659       154128.567     0.999
                                                      0.057    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789592       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789239        -8615.443    -0.333
   5   2p1/2 -1/2   1   5     -31.72087609       -45066.709     0.332
   5   2p3/2  1/2  -2   3     -31.29788887         8615.081     0.333
   5   2p1/2  1/2   1   3     -31.72087956        45067.061    -0.332
   5   2p3/2  3/2  -2   2     -31.29788534        25845.791     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39526023       -21263.476    -1.000
   5   3s1/2  1/2  -1   3      -3.39522187        21263.485     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112297        -2976.132    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110975         -992.731    -0.333
   5   3p1/2 -1/2   1   5      -1.70939090        -5203.085     0.332
   5   3p3/2  1/2  -2   3      -1.66109654          991.360     0.334
   5   3p1/2  1/2   1   3      -1.70940408         5204.449    -0.334
   5   3p3/2  3/2  -2   3      -1.66108334         2976.137     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000055

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972699     -2023733.735    -0.991
   6   1s1/2  1/2  -1   2    -392.05972584      2023733.739     0.991
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573230      -180158.220    -0.998
   6   2s1/2  1/2  -1   2     -43.01575525       180158.090     0.998
                                                     -0.129     0.000

   6   2p3/2 -3/2  -2   9     -35.61971375       -30275.977    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971960       -10091.703    -0.333
   6   2p1/2 -1/2   1   5     -36.14001457       -53013.503     0.332
   6   2p3/2  1/2  -2   2     -35.61972545        10092.274     0.333
   6   2p1/2  1/2   1   2     -36.14000886        53012.956    -0.332
   6   2p3/2  3/2  -2   2     -35.61973130        30275.954     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95770754       -25419.105    -1.000
   6   3s1/2  1/2  -1   3      -3.95776484        25419.152     1.000
                                                      0.047    -0.000

   6   3p3/2 -3/2  -2  14      -2.03863551        -3606.818    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865384        -1201.370    -0.334
   6   3p1/2 -1/2   1   5      -2.10025705        -6335.946     0.334
   6   3p3/2  1/2  -2   3      -2.03867218         1203.182     0.332
   6   3p1/2  1/2   1   3      -2.10023863         6334.120    -0.332
   6   3p3/2  3/2  -2   3      -2.03869053         3606.831     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.079
                                      (S)            -0.080
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22292406     -2312162.984    -0.990
   7   1s1/2  1/2  -1   2    -430.22293244      2312162.720     0.990
                                                     -0.264     0.000

   7   2s1/2 -1/2  -1   7     -48.06635322      -209114.993    -0.998
   7   2s1/2  1/2  -1   3     -48.06796118       209106.048     0.998
                                                     -8.945     0.000

   7   2p3/2 -3/2  -2   9     -40.12123271       -35187.648    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165210       -11709.469    -0.334
   7   2p1/2 -1/2   1   5     -40.75566881       -61902.462     0.333
   7   2p3/2  1/2  -2   3     -40.12207204        11748.574     0.331
   7   2p1/2  1/2   1   3     -40.75525816        61864.891    -0.330
   7   2p3/2  3/2  -2   3     -40.12249252        35186.138     0.998
                                                      0.023     0.000

   7   3s1/2 -1/2  -1  11      -4.50311862       -29953.269    -1.000
   7   3s1/2  1/2  -1   3      -4.50688788        29957.153     1.000
                                                      3.884    -0.000

   7   3p3/2 -3/2  -2  14      -2.39536754        -4288.123    -1.000
   7   3p3/2 -1/2  -2   4      -2.39655027        -1375.922    -0.375
   7   3p1/2 -1/2   1   5      -2.47464977        -7623.367     0.374
   7   3p3/2  1/2  -2   4      -2.39777013         1491.144     0.290
   7   3p1/2  1/2   1   4      -2.47342432         7507.267    -0.290
   7   3p3/2  3/2  -2   3      -2.39903082         4289.001     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.302
                                      (S)            -5.325
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000346


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362488441
                  INT       -0.0362488441     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000155314
                  INT       -0.0000155314     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033238
                  INT        0.0000033238     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037346553
                  INT       -0.0037346553     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009781705
                  INT       -0.0009781705     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000005895
                  INT        0.0000005895     RAT   1.0000000000
 IT   3  charge   DNS        0.0111643478
                  INT        0.0111643478     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012075019
                  INT       -0.0012075019     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000205529
                  INT        0.0000205529     RAT   1.0000000000
 IT   4  charge   DNS        0.0115550508
                  INT        0.0115550508     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009072161
                  INT       -0.0009072161     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000239
                  INT       -0.0000000239     RAT   0.9999999994
 IT   5  charge   DNS       -0.0637561394
                  INT       -0.0637561394     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002128352
                  INT       -0.0002128352     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000095296
                  INT       -0.0000095296     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686127812
                  INT       -0.0686127812     RAT   1.0000000000
 IT   6  spin     DNS        0.0000362323
                  INT        0.0000362323     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000487173
                  INT       -0.0000487173     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619392871
                  INT       -0.0619392871     RAT   1.0000000000
 IT   7  spin     DNS        0.0017359537
                  INT        0.0017359537     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002370429
                  INT       -0.0002370429     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199940516
 <SCF>:     TOTDOSEF    25.4198344616  TOTDOSEFX   25.4198344616

 <CHRDNS>:  TOTNOS       9.0199940516  DQ          -0.0000059484
 <CHRDNS>:  TOTDOS      25.4198344616  TOTDOSX     25.4198344616


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000595 els.
 E_F CORRECTION      0.00000023
 NEW FERMI ENERGY    0.70186433


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.35 s     -0.00
  p    1.2469   1.5299    0.0128  -0.0002   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0167   0.0003  -0.00027 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0037   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0341   0.0001  -0.00017 -0.00000    -0.36 v+c   -0.36
 E_band         1.28330585 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0009  -0.0002  -0.00000  0.00000    -0.88 s      0.55
  p    1.9446   0.6502    0.0085  -0.0003  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1474   2.6149   -0.1942  -0.0056   0.01415 -0.00002     0.01 cor    0.54
  f    0.3566   0.0667    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  18.5538   3.8940   -0.1813  -0.0059   0.01406 -0.00002    -0.89 v+c   -0.34
 E_band         2.24111033 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.31 s      1.19
  p    1.7974   0.7175    0.0103  -0.0004  -0.00005 -0.00001    -0.01 ns    -0.01
  d   13.7357   3.5963   -0.0095  -0.0126   0.00295  0.00019     0.10 cor    1.19
  f    0.3464   0.0635    0.0034   0.0001  -0.00001  0.00001   -0.00
 sum  15.9811   4.9839    0.0052  -0.0131   0.00289  0.00018    -1.22 v+c   -0.04
 E_band         2.88501173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0002  -0.00000  0.00000    -1.38 s      1.36
  p    1.7425   0.7619    0.0110  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.01
  d   11.5767   4.5954    0.0837  -0.0151  -0.00007  0.00013     0.11 cor    1.36
  f    0.3352   0.0606    0.0034   0.0001  -0.00001  0.00001   -0.00
 sum  13.7554   6.0596    0.0990  -0.0157  -0.00012  0.00013    -1.27 v+c    0.08
 E_band         3.50640406 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0029  -0.0000  -0.00000  0.00000    -0.16 s      0.08
  p    1.3906   0.7388    0.0104  -0.0003  -0.00023  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.1021  -0.0005  -0.00482 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  11.8360   3.9448    0.1166  -0.0009  -0.00503 -0.00002    -0.16 v+c   -0.08
 E_band         2.14752258 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0030  -0.0000  -0.00000  0.00000    -0.01 s     -0.08
  p    1.3437   0.7949    0.0107  -0.0003  -0.00022  0.00000     0.00 ns     0.00
  d   15.7065   3.5845    0.1771   0.0022  -0.00587 -0.00014    -0.05 cor   -0.08
  f    0.2742   0.0666    0.0012  -0.0001   0.00002 -0.00000    0.00
 sum  17.5155   5.0345    0.1920   0.0018  -0.00608 -0.00014    -0.05 v+c   -0.13
 E_band         2.78728977 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0031   0.0005  -0.00000 -0.00000     2.99 s     -5.33
  p    1.3431   0.8247    0.0105   0.0005  -0.00022 -0.00001    -0.01 ns     0.02
  d   22.8686   4.6098    0.4133   0.0556   0.01808 -0.00101    -0.63 cor   -5.30
  f    0.2631   0.0637    0.0012  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6733   6.1145    0.4281   0.0566   0.01788 -0.00101     2.34 v+c   -2.96
 E_band         3.44091469 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4198   9.0200             0.0061           -0.00022
 E_band         4.88220354 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955794250547193     
 <SCF>:   QEL    21.894004134545938     
 <SCF>:   QEL    22.983937136933424     
 <SCF>:   QEL    24.059634882270565     
 <SCF>:   QEL    21.944831415555250     
 <SCF>:   QEL    23.034453570119819     
 <SCF>:   QEL    24.114481570722322     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00752
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01074   0.00752
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01074   0.00752
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00752
       6   721  23  23.03445   0.03445  -0.00000    2   0.01074  -0.00752
       7   721  24  24.11448   0.11448  -0.00000    2   0.01074  -0.00752

     total energy       -3094.24295749

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.5095D-05     B =  4.0840D-05
     rms-error for type  2:  V =  5.5971D-05     B =  6.5340D-05
     rms-error for type  3:  V =  1.0888D-05     B =  4.5956D-05
     rms-error for type  4:  V =  6.7947D-05     B =  2.1110D-04
     rms-error for type  5:  V =  1.8289D-05     B =  6.1725D-05
     rms-error for type  6:  V =  1.7772D-05     B =  2.5125D-04
     rms-error for type  7:  V =  9.5995D-05     B =  3.2500D-04
     iter. 105     average:  V =  9.5995D-05     B =  3.2500D-04

     execution time for last iteration        13.248 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 105 ERR 0.960E-04 0.325E-03 EF  0.70186  0.00000 D  25.420 M   0.0061  -0.0002
     ETOT      -3094.24295749    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613037     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679109
          Ti     2  22   2  p  3/2     -31.256105     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025294     2     2    core     -
          V      3  23   2  s  1/2     -42.980569     2     4    core     -
          V      3  23   2  p  1/2     -36.104939
          V      3  23   2  p  3/2     -35.584646     6    10    core     -
          V      3  23   3  s  1/2      -3.927901     2    12    core     -
          V      3  23   3  p  1/2      -2.071927
          V      3  23   3  p  3/2      -2.010519     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202273     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047956     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736145
          Cr     4  24   2  p  3/2     -40.102555     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487709     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380808     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165303     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720878
          Ti     5  22   2  p  3/2     -31.297891     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395241     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661103     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957736     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222933     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067158     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755464
          Cr     7  24   2  p  3/2     -40.121864     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505003     2    12    core     -
          Cr     7  24   3  p  1/2      -2.473998
          Cr     7  24   3  p  3/2      -2.397199     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648048      -345271.030    -0.997
   1   1s1/2  1/2  -1   2    -109.38647676       345271.033     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092612       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092231        23335.475     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96165838        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165688        -1181.301    -0.333
   1   2p1/2 -1/2   1   5      -3.99397388        -6004.404     0.333
   1   2p3/2  1/2  -2   6      -3.96165538         1181.026     0.333
   1   2p1/2  1/2   1   2      -3.99397538         6004.680    -0.333
   1   2p3/2  3/2  -2   2      -3.96165389         3543.491     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    -355.61303834     -1761355.893    -0.992
   2   1s1/2  1/2  -1   2    -355.61303591      1761355.910     0.992
                                                      0.017    -0.000

   2   2s1/2 -1/2  -1   8     -38.12326278      -154130.065    -0.999
   2   2s1/2  1/2  -1   3     -38.12315298       154130.654     0.999
                                                      0.590    -0.000

   2   2p3/2 -3/2  -2  10     -31.25614909       -25846.549    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611985        -8617.030    -0.333
   2   2p1/2 -1/2   1   5     -31.67909419       -45066.887     0.332
   2   2p3/2  1/2  -2   3     -31.25609062         8614.037     0.333
   2   2p1/2  1/2   1   3     -31.67912287        45069.779    -0.332
   2   2p3/2  3/2  -2   2     -31.25606138        25846.649     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36156177       -21216.338    -1.000
   2   3s1/2  1/2  -1   3      -3.36123626        21216.276     1.000
                                                     -0.063     0.000

   2   3p3/2 -3/2  -2  14      -1.62991612        -2965.146    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980800         -994.026    -0.327
   2   3p1/2 -1/2   1   5      -1.67777068        -5179.384     0.327
   2   3p3/2  1/2  -2   3      -1.62970036          982.842     0.339
   2   3p1/2  1/2   1   3      -1.67787844         5190.582    -0.339
   2   3p3/2  3/2  -2   3      -1.62959320         2965.129     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.540
                                      (S)             0.544
  *********************************************************


          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   8    -392.02529540     -2023733.217    -0.991
   3   1s1/2  1/2  -1   2    -392.02529223      2023733.263     0.991
                                                      0.046    -0.000

   3   2s1/2 -1/2  -1   7     -42.98071918      -180157.237    -0.998
   3   2s1/2  1/2  -1   3     -42.98041823       180158.885     0.998
                                                      1.648    -0.000

   3   2p3/2 -3/2  -2   9     -35.58476472       -30275.997    -0.998
   3   2p3/2 -1/2  -2   3     -35.58468551       -10095.910    -0.332
   3   2p1/2 -1/2   1   5     -36.10490018       -53009.824     0.331
   3   2p3/2  1/2  -2   3     -35.58460632        10088.187     0.333
   3   2p1/2  1/2   1   3     -36.10497773        53017.264    -0.332
   3   2p3/2  3/2  -2   3     -35.58452716        30276.276     0.998
                                                     -0.004    -0.000

   3   3s1/2 -1/2  -1  10      -3.92829292       -25384.564    -1.000
   3   3s1/2  1/2  -1   3      -3.92750868        25384.062     1.000
                                                     -0.502     0.000

   3   3p3/2 -3/2  -2  14      -2.01090276        -3598.349    -1.000
   3   3p3/2 -1/2  -2   4      -2.01064456        -1212.311    -0.322
   3   3p1/2 -1/2   1   5      -2.07180114        -6307.592     0.322
   3   3p3/2  1/2  -2   3      -2.01038853         1187.011     0.344
   3   3p1/2  1/2   1   3      -2.07205792         6333.007    -0.344
   3   3p3/2  3/2  -2   3      -2.01013461         3598.232     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.186
                                      (S)             1.192
  *********************************************************


          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    -430.20227539     -2312158.746    -0.990
   4   1s1/2  1/2  -1   2    -430.20227035      2312158.819     0.990
                                                      0.073    -0.000

   4   2s1/2 -1/2  -1   7     -48.04815847      -209107.519    -0.998
   4   2s1/2  1/2  -1   3     -48.04775392       209109.754     0.998
                                                      2.235    -0.000

   4   2p3/2 -3/2  -2   9     -40.10271384       -35186.209    -0.998
   4   2p3/2 -1/2  -2   3     -40.10260780       -11733.739    -0.332
   4   2p1/2 -1/2   1   5     -40.73609293       -61878.111     0.331
   4   2p3/2  1/2  -2   3     -40.10250179        11723.867     0.333
   4   2p1/2  1/2   1   3     -40.73619662        61887.600    -0.332
   4   2p3/2  3/2  -2   3     -40.10239581        35186.587     0.998
                                                     -0.006    -0.000

   4   3s1/2 -1/2  -1  11      -4.48818560       -29938.703    -1.000
   4   3s1/2  1/2  -1   3      -4.48723242        29937.761     1.000
                                                     -0.943     0.000

   4   3p3/2 -3/2  -2  13      -2.38127236        -4284.069    -1.000
   4   3p3/2 -1/2  -2   4      -2.38096058        -1442.828    -0.322
   4   3p1/2 -1/2   1   5      -2.45735243        -7546.624     0.322
   4   3p3/2  1/2  -2   3      -2.38065134         1413.664     0.344
   4   3p1/2  1/2   1   3      -2.45766303         7575.999    -0.344
   4   3p3/2  3/2  -2   3      -2.38034456         4283.857     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      1.360
                                      (S)             1.366
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000119

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220277     -1761353.441    -0.992
   5   1s1/2  1/2  -1   2    -355.65220055      1761353.451     0.992
                                                      0.011    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530860      -154128.511    -0.999
   5   2s1/2  1/2  -1   2     -38.16529666       154128.567     0.999
                                                      0.055    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789575       -25845.782    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789229        -8615.439    -0.333
   5   2p1/2 -1/2   1   5     -31.72087606       -45066.712     0.332
   5   2p3/2  1/2  -2   3     -31.29788884         8615.085     0.333
   5   2p1/2  1/2   1   3     -31.72087947        45067.057    -0.332
   5   2p3/2  3/2  -2   2     -31.29788538        25845.791     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39525997       -21263.475    -1.000
   5   3s1/2  1/2  -1   3      -3.39522240        21263.485     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66112271        -2976.132    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110975         -992.717    -0.333
   5   3p1/2 -1/2   1   5      -1.70939116        -5203.098     0.332
   5   3p3/2  1/2  -2   3      -1.66109680          991.374     0.334
   5   3p1/2  1/2   1   3      -1.70940408         5204.436    -0.334
   5   3p3/2  3/2  -2   3      -1.66108386         2976.137     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.076
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000054

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972686     -2023733.736    -0.991
   6   1s1/2  1/2  -1   2    -392.05972571      2023733.739     0.991
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573158      -180158.222    -0.998
   6   2s1/2  1/2  -1   2     -43.01575529       180158.088     0.998
                                                     -0.134     0.000

   6   2p3/2 -3/2  -2   9     -35.61971313       -30275.977    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971917       -10091.694    -0.333
   6   2p1/2 -1/2   1   5     -36.14001434       -53013.513     0.332
   6   2p3/2  1/2  -2   2     -35.61972522        10092.283     0.333
   6   2p1/2  1/2   1   2     -36.14000843        53012.947    -0.332
   6   2p3/2  3/2  -2   2     -35.61973127        30275.954     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95770660       -25419.104    -1.000
   6   3s1/2  1/2  -1   3      -3.95776586        25419.152     1.000
                                                      0.048    -0.000

   6   3p3/2 -3/2  -2  14      -2.03863460        -3606.817    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865357        -1201.339    -0.334
   6   3p1/2 -1/2   1   5      -2.10025742        -6335.977     0.334
   6   3p3/2  1/2  -2   3      -2.03867255         1203.214     0.332
   6   3p1/2  1/2   1   3      -2.10023836         6334.088    -0.332
   6   3p3/2  3/2  -2   3      -2.03869154         3606.831     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.082
                                      (S)            -0.083
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22292855     -2312162.989    -0.990
   7   1s1/2  1/2  -1   2    -430.22293692      2312162.726     0.990
                                                     -0.264     0.000

   7   2s1/2 -1/2  -1   7     -48.06635539      -209114.993    -0.998
   7   2s1/2  1/2  -1   3     -48.06796116       209106.060     0.998
                                                     -8.933     0.000

   7   2p3/2 -3/2  -2   9     -40.12123501       -35187.649    -0.998
   7   2p3/2 -1/2  -2   3     -40.12165383       -11709.496    -0.334
   7   2p1/2 -1/2   1   5     -40.75567000       -61902.439     0.333
   7   2p3/2  1/2  -2   3     -40.12207320        11748.547     0.331
   7   2p1/2  1/2   1   3     -40.75525991        61864.920    -0.330
   7   2p3/2  3/2  -2   3     -40.12249310        35186.140     0.998
                                                      0.023     0.000

   7   3s1/2 -1/2  -1  11      -4.50312120       -29953.270    -1.000
   7   3s1/2  1/2  -1   3      -4.50688534        29957.149     1.000
                                                      3.879    -0.000

   7   3p3/2 -3/2  -2  14      -2.39537009        -4288.123    -1.000
   7   3p3/2 -1/2  -2   4      -2.39655127        -1375.990    -0.375
   7   3p1/2 -1/2   1   5      -2.47464889        -7623.299     0.374
   7   3p3/2  1/2  -2   4      -2.39776947         1491.054     0.290
   7   3p1/2  1/2   1   4      -2.47342511         7507.357    -0.290
   7   3p3/2  3/2  -2   3      -2.39902839         4289.000     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -5.295
                                      (S)            -5.318
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000345


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362489729
                  INT       -0.0362489729     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000154874
                  INT       -0.0000154874     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000033208
                  INT        0.0000033208     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037345909
                  INT       -0.0037345909     RAT   1.0000000000
 IT   2  spin     DNS       -0.0009771718
                  INT       -0.0009771718     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000005990
                  INT        0.0000005990     RAT   1.0000000000
 IT   3  charge   DNS        0.0111639136
                  INT        0.0111639136     RAT   1.0000000000
 IT   3  spin     DNS       -0.0012064856
                  INT       -0.0012064856     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000205406
                  INT        0.0000205406     RAT   1.0000000000
 IT   4  charge   DNS        0.0115544135
                  INT        0.0115544135     RAT   1.0000000000
 IT   4  spin     DNS       -0.0009061851
                  INT       -0.0009061851     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000506
                  INT       -0.0000000506     RAT   0.9999999997
 IT   5  charge   DNS       -0.0637565522
                  INT       -0.0637565522     RAT   1.0000000000
 IT   5  spin     DNS       -0.0002124519
                  INT       -0.0002124519     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000095125
                  INT       -0.0000095125     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686132963
                  INT       -0.0686132963     RAT   1.0000000000
 IT   6  spin     DNS        0.0000367648
                  INT        0.0000367648     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000487024
                  INT       -0.0000487024     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619398195
                  INT       -0.0619398195     RAT   1.0000000000
 IT   7  spin     DNS        0.0017345292
                  INT        0.0017345292     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002367777
                  INT       -0.0002367777     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200005140
 <SCF>:     TOTDOSEF    25.4198284253  TOTDOSEFX   25.4198284253

 <CHRDNS>:  TOTNOS       9.0200005140  DQ           0.0000005140
 <CHRDNS>:  TOTDOS      25.4198284253  TOTDOSX     25.4198284253


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000051 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70186431


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0009  -0.0001  -0.00000  0.00000    -0.35 s     -0.00
  p    1.2469   1.5299    0.0128  -0.0002   0.00014 -0.00001    -0.00 ns     0.00
  d    1.3224   0.3134    0.0167   0.0003  -0.00027 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0037   0.0002  -0.00005  0.00000   -0.00
 sum   3.0172   2.9558    0.0341   0.0001  -0.00017 -0.00000    -0.36 v+c   -0.36
 E_band         1.28330568 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0009  -0.0002  -0.00000  0.00000    -0.88 s      0.54
  p    1.9445   0.6502    0.0085  -0.0003  -0.00008 -0.00001    -0.01 ns    -0.00
  d   16.1473   2.6149   -0.1941  -0.0056   0.01413 -0.00002     0.01 cor    0.54
  f    0.3566   0.0667    0.0035   0.0001  -0.00001  0.00001   -0.00
 sum  18.5536   3.8940   -0.1812  -0.0059   0.01404 -0.00002    -0.88 v+c   -0.34
 E_band         2.24110996 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.31 s      1.19
  p    1.7973   0.7175    0.0103  -0.0004  -0.00005 -0.00001    -0.01 ns    -0.01
  d   13.7355   3.5963   -0.0096  -0.0126   0.00294  0.00019     0.10 cor    1.19
  f    0.3464   0.0635    0.0034   0.0001  -0.00001  0.00001   -0.00
 sum  15.9809   4.9839    0.0051  -0.0131   0.00288  0.00018    -1.22 v+c   -0.04
 E_band         2.88501118 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0010  -0.0002  -0.00000  0.00000    -1.38 s      1.37
  p    1.7425   0.7619    0.0110  -0.0004  -0.00003 -0.00001    -0.01 ns    -0.01
  d   11.5766   4.5954    0.0837  -0.0151  -0.00008  0.00013     0.11 cor    1.36
  f    0.3352   0.0606    0.0034   0.0001  -0.00001  0.00001   -0.00
 sum  13.7553   6.0596    0.0990  -0.0157  -0.00013  0.00013    -1.28 v+c    0.08
 E_band         3.50640344 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0029  -0.0000  -0.00000  0.00000    -0.16 s      0.08
  p    1.3906   0.7388    0.0104  -0.0003  -0.00023  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.1020  -0.0005  -0.00482 -0.00002    -0.00 cor    0.08
  f    0.2859   0.0697    0.0013  -0.0001   0.00002 -0.00000    0.00
 sum  11.8360   3.9448    0.1166  -0.0009  -0.00503 -0.00002    -0.16 v+c   -0.08
 E_band         2.14752264 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0030  -0.0000  -0.00000  0.00000    -0.00 s     -0.08
  p    1.3436   0.7949    0.0107  -0.0003  -0.00022  0.00000     0.00 ns     0.00
  d   15.7066   3.5845    0.1771   0.0022  -0.00587 -0.00014    -0.05 cor   -0.08
  f    0.2742   0.0666    0.0012  -0.0001   0.00002 -0.00000    0.00
 sum  17.5156   5.0345    0.1920   0.0019  -0.00607 -0.00014    -0.05 v+c   -0.13
 E_band         2.78728981 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0031   0.0005  -0.00000 -0.00000     2.98 s     -5.32
  p    1.3431   0.8247    0.0105   0.0005  -0.00022 -0.00001    -0.01 ns     0.02
  d   22.8688   4.6098    0.4129   0.0556   0.01806 -0.00101    -0.63 cor   -5.30
  f    0.2631   0.0637    0.0012  -0.0001   0.00002 -0.00000   -0.00
 sum  24.6734   6.1145    0.4277   0.0565   0.01785 -0.00101     2.34 v+c   -2.96
 E_band         3.44091530 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4198   9.0200             0.0061           -0.00021
 E_band         4.88220334 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955793968692907     
 <SCF>:   QEL    21.894003669476991     
 <SCF>:   QEL    22.983936326887427     
 <SCF>:   QEL    24.059634107479205     
 <SCF>:   QEL    21.944831582949931     
 <SCF>:   QEL    23.034453799402691     
 <SCF>:   QEL    24.114483230369832     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00752
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01074   0.00752
       3   721  23  22.98394  -0.01606   0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01074   0.00752
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00752
       6   721  23  23.03445   0.03445  -0.00000    2   0.01074  -0.00752
       7   721  24  24.11448   0.11448   0.00000    2   0.01074  -0.00752

     total energy       -3094.24295749

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.2928D-05     B =  4.0419D-05
     rms-error for type  2:  V =  5.6476D-05     B =  6.4035D-05
     rms-error for type  3:  V =  7.2004D-06     B =  4.5922D-05
     rms-error for type  4:  V =  6.3548D-05     B =  2.0942D-04
     rms-error for type  5:  V =  1.5734D-05     B =  5.9874D-05
     rms-error for type  6:  V =  1.5666D-05     B =  2.4961D-04
     rms-error for type  7:  V =  7.7023D-05     B =  3.2557D-04
     iter. 106     average:  V =  7.7023D-05     B =  3.2557D-04

     execution time for last iteration        13.242 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 106 ERR 0.770E-04 0.326E-03 EF  0.70186 -0.00000 D  25.420 M   0.0061  -0.0002
     ETOT      -3094.24295749    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386477     2     2    core     -
          Al     1  13   2  s  1/2      -6.750920     2     4    core     -
          Al     1  13   2  p  1/2      -3.993971
          Al     1  13   2  p  3/2      -3.961652     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613032     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123207     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679107
          Ti     2  22   2  p  3/2     -31.256104     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677823
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025291     2     2    core     -
          V      3  23   2  s  1/2     -42.980570     2     4    core     -
          V      3  23   2  p  1/2     -36.104940
          V      3  23   2  p  3/2     -35.584647     6    10    core     -
          V      3  23   3  s  1/2      -3.927902     2    12    core     -
          V      3  23   3  p  1/2      -2.071928
          V      3  23   3  p  3/2      -2.010519     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202260     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047955     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736142
          Cr     4  24   2  p  3/2     -40.102552     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487709     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652199     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720880
          Ti     5  22   2  p  3/2     -31.297893     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709398
          Ti     5  22   3  p  3/2      -1.661104     6    18    core     -

          V      6  23   1  s  1/2    -392.059718     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140010
          V      6  23   2  p  3/2     -35.619721     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100248
          V      6  23   3  p  3/2      -2.038663     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222909     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067151     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755455
          Cr     7  24   2  p  3/2     -40.121855     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505005     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474000
          Cr     7  24   3  p  3/2      -2.397201     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647885      -345271.031    -0.997
   1   1s1/2  1/2  -1   2    -109.38647551       345271.034     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092197       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75091857        23335.474     1.000
                                                     -0.004     0.000

   1   2p3/2 -3/2  -2  18      -3.96165444        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165311        -1181.287    -0.333
   1   2p1/2 -1/2   1   5      -3.99397026        -6004.419     0.333
   1   2p3/2  1/2  -2   6      -3.96165177         1181.041     0.333
   1   2p1/2  1/2   1   2      -3.99397160         6004.665    -0.333
   1   2p3/2  3/2  -2   2      -3.96165043         3543.491     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    -355.61303263     -1761355.887    -0.992
   2   1s1/2  1/2  -1   2    -355.61303046      1761355.902     0.992
                                                      0.015    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325675      -154130.085    -0.999
   2   2s1/2  1/2  -1   3     -38.12315702       154130.621     0.999
                                                      0.536    -0.000

   2   2p3/2 -3/2  -2  10     -31.25614361       -25846.552    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611705        -8616.892    -0.333
   2   2p1/2 -1/2   1   5     -31.67909402       -45067.017     0.332
   2   2p3/2  1/2  -2   3     -31.25609050         8614.174     0.333
   2   2p1/2  1/2   1   3     -31.67912006        45069.643    -0.332
   2   2p3/2  3/2  -2   2     -31.25606395        25846.643     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36154637       -21216.338    -1.000
   2   3s1/2  1/2  -1   3      -3.36125065        21216.281     1.000
                                                     -0.057     0.000

   2   3p3/2 -3/2  -2  14      -1.62990075        -2965.146    -1.000
   2   3p3/2 -1/2  -2   4      -1.62980255         -993.505    -0.328
   2   3p1/2 -1/2   1   5      -1.67777492        -5179.907     0.328
   2   3p3/2  1/2  -2   3      -1.62970476          983.344     0.339
   2   3p1/2  1/2   1   3      -1.67787283         5190.081    -0.338
   2   3p3/2  3/2  -2   3      -1.62960736         2965.130     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.491
                                      (S)             0.494
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000252

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02529236     -2023733.212    -0.991
   3   1s1/2  1/2  -1   2    -392.02528953      2023733.253     0.991
                                                      0.042    -0.000

   3   2s1/2 -1/2  -1   7     -42.98070648      -180157.308    -0.998
   3   2s1/2  1/2  -1   3     -42.98043382       180158.802     0.998
                                                      1.494    -0.000

   3   2p3/2 -3/2  -2   9     -35.58475455       -30276.009    -0.998
   3   2p3/2 -1/2  -2   3     -35.58468279       -10095.545    -0.332
   3   2p1/2 -1/2   1   5     -36.10490480       -53010.171     0.331
   3   2p3/2  1/2  -2   3     -35.58461105        10088.549     0.333
   3   2p1/2  1/2   1   3     -36.10497505        53016.912    -0.332
   3   2p3/2  3/2  -2   3     -35.58453934        30276.261     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92825689       -25384.548    -1.000
   3   3s1/2  1/2  -1   3      -3.92754640        25384.092     1.000
                                                     -0.456     0.000

   3   3p3/2 -3/2  -2  14      -2.01086727        -3598.345    -1.000
   3   3p3/2 -1/2  -2   4      -2.01063355        -1211.080    -0.323
   3   3p1/2 -1/2   1   5      -2.07181350        -6308.831     0.323
   3   3p3/2  1/2  -2   3      -2.01040160         1188.160     0.343
   3   3p1/2  1/2   1   3      -2.07204613         6331.855    -0.343
   3   3p3/2  3/2  -2   3      -2.01017138         3598.238     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      1.074
                                      (S)             1.080
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000222

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20226208     -2312158.731    -0.990
   4   1s1/2  1/2  -1   2    -430.20225760      2312158.795     0.990
                                                      0.064    -0.000

   4   2s1/2 -1/2  -1   7     -48.04813318      -209107.633    -0.998
   4   2s1/2  1/2  -1   3     -48.04777701       209109.601     0.998
                                                      1.968    -0.000

   4   2p3/2 -3/2  -2   9     -40.10269248       -35186.227    -0.998
   4   2p3/2 -1/2  -2   3     -40.10259911       -11733.146    -0.332
   4   2p1/2 -1/2   1   5     -40.73609666       -61878.670     0.331
   4   2p3/2  1/2  -2   3     -40.10250578        11724.455     0.333
   4   2p1/2  1/2   1   3     -40.73618796        61887.025    -0.332
   4   2p3/2  3/2  -2   3     -40.10241247        35186.559     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.48812903       -29938.652    -1.000
   4   3s1/2  1/2  -1   3      -4.48728962        29937.824     1.000
                                                     -0.827     0.000

   4   3p3/2 -3/2  -2  13      -2.38121720        -4284.057    -1.000
   4   3p3/2 -1/2  -2   4      -2.38094287        -1441.031    -0.324
   4   3p1/2 -1/2   1   5      -2.45737058        -7548.437     0.323
   4   3p3/2  1/2  -2   3      -2.38067051         1415.346     0.343
   4   3p1/2  1/2   1   3      -2.45764414         7574.307    -0.342
   4   3p3/2  3/2  -2   3      -2.38040006         4283.871     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.199
                                      (S)             1.204
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000105

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219997     -1761353.432    -0.992
   5   1s1/2  1/2  -1   2    -355.65219795      1761353.442     0.992
                                                      0.010    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530977      -154128.512    -0.999
   5   2s1/2  1/2  -1   2     -38.16530039       154128.554     0.999
                                                      0.042    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789669       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789394        -8615.403    -0.333
   5   2p1/2 -1/2   1   5     -31.72087836       -45066.744     0.332
   5   2p3/2  1/2  -2   3     -31.29789118         8615.120     0.333
   5   2p1/2  1/2   1   2     -31.72088108        45067.020    -0.332
   5   2p3/2  3/2  -2   2     -31.29788843        25845.788     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39525687       -21263.482    -1.000
   5   3s1/2  1/2  -1   3      -3.39522715        21263.491     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66111938        -2976.133    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110908         -992.580    -0.333
   5   3p1/2 -1/2   1   5      -1.70939315        -5203.238     0.333
   5   3p3/2  1/2  -2   3      -1.66109878          991.512     0.334
   5   3p1/2  1/2   1   3      -1.70940342         5204.301    -0.334
   5   3p3/2  3/2  -2   3      -1.66108849         2976.138     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000046

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971859     -2023733.723    -0.991
   6   1s1/2  1/2  -1   2    -392.05971760      2023733.727     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01573837      -180158.169    -0.998
   6   2s1/2  1/2  -1   2     -43.01574729       180158.118     0.998
                                                     -0.051     0.000

   6   2p3/2 -3/2  -2   9     -35.61971753       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971973       -10091.880    -0.333
   6   2p1/2 -1/2   1   5     -36.14001103       -53013.327     0.332
   6   2p3/2  1/2  -2   2     -35.61972193        10092.095     0.333
   6   2p1/2  1/2   1   2     -36.14000889        53013.122    -0.332
   6   2p3/2  3/2  -2   2     -35.61972412        30275.958     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95772592       -25419.121    -1.000
   6   3s1/2  1/2  -1   3      -3.95774711        25419.141     1.000
                                                      0.020    -0.000

   6   3p3/2 -3/2  -2  14      -2.03865336        -3606.821    -1.000
   6   3p3/2 -1/2  -2   3      -2.03865998        -1201.948    -0.334
   6   3p1/2 -1/2   1   5      -2.10025144        -6335.365     0.333
   6   3p3/2  1/2  -2   3      -2.03866660         1202.602     0.333
   6   3p1/2  1/2   1   3      -2.10024478         6334.704    -0.333
   6   3p3/2  3/2  -2   3      -2.03867322         3606.828     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22290493     -2312162.953    -0.990
   7   1s1/2  1/2  -1   2    -430.22291257      2312162.714     0.990
                                                     -0.239     0.000

   7   2s1/2 -1/2  -1   7     -48.06642391      -209114.534    -0.998
   7   2s1/2  1/2  -1   3     -48.06787740       209106.449     0.998
                                                     -8.085     0.000

   7   2p3/2 -3/2  -2   9     -40.12128512       -35187.569    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166428       -11711.335    -0.334
   7   2p1/2 -1/2   1   5     -40.75564078       -61900.657     0.333
   7   2p3/2  1/2  -2   3     -40.12204388        11746.683     0.331
   7   2p1/2  1/2   1   3     -40.75526956        61866.695    -0.330
   7   2p3/2  3/2  -2   3     -40.12242393        35186.204     0.998
                                                      0.021     0.000

   7   3s1/2 -1/2  -1  11      -4.50330145       -29953.449    -1.000
   7   3s1/2  1/2  -1   3      -4.50670819        29956.962     1.000
                                                      3.512    -0.000

   7   3p3/2 -3/2  -2  14      -2.39554538        -4288.164    -1.000
   7   3p3/2 -1/2  -2   4      -2.39661762        -1380.739    -0.371
   7   3p1/2 -1/2   1   5      -2.47458541        -7618.506     0.371
   7   3p3/2  1/2  -2   4      -2.39772033         1484.858     0.294
   7   3p1/2  1/2   1   4      -2.47347764         7513.592    -0.294
   7   3p3/2  3/2  -2   3      -2.39885626         4288.958     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.791
                                      (S)            -4.812
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000312


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362498477
                  INT       -0.0362498477     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000139277
                  INT       -0.0000139277     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000029878
                  INT        0.0000029878     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037350039
                  INT       -0.0037350039     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008808753
                  INT       -0.0008808753     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000005733
                  INT        0.0000005733     RAT   1.0000000000
 IT   3  charge   DNS        0.0111618653
                  INT        0.0111618653     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010854416
                  INT       -0.0010854416     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000184971
                  INT        0.0000184971     RAT   1.0000000000
 IT   4  charge   DNS        0.0115525858
                  INT        0.0115525858     RAT   1.0000000000
 IT   4  spin     DNS       -0.0008163562
                  INT       -0.0008163562     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001571
                  INT        0.0000001571     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637588834
                  INT       -0.0637588834     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001915284
                  INT       -0.0001915284     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000086771
                  INT       -0.0000086771     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686170251
                  INT       -0.0686170251     RAT   1.0000000000
 IT   6  spin     DNS        0.0000291440
                  INT        0.0000291440     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000433492
                  INT       -0.0000433492     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619526269
                  INT       -0.0619526269     RAT   1.0000000000
 IT   7  spin     DNS        0.0015649063
                  INT        0.0015649063     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0002137514
                  INT       -0.0002137514     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199980569
 <SCF>:     TOTDOSEF    25.4199774426  TOTDOSEFX   25.4199774426

 <CHRDNS>:  TOTNOS       9.0199980569  DQ          -0.0000019431
 <CHRDNS>:  TOTDOS      25.4199774426  TOTDOSX     25.4199774426


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000194 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.70186438


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0008  -0.0001  -0.00000  0.00000    -0.32 s     -0.00
  p    1.2469   1.5299    0.0115  -0.0002   0.00013 -0.00000    -0.00 ns     0.00
  d    1.3224   0.3134    0.0150   0.0003  -0.00024 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0034   0.0002  -0.00004  0.00000   -0.00
 sum   3.0173   2.9558    0.0307   0.0001  -0.00016 -0.00000    -0.32 v+c   -0.32
 E_band         1.28330430 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0009  -0.0001  -0.00000  0.00000    -0.80 s      0.49
  p    1.9445   0.6502    0.0077  -0.0003  -0.00007 -0.00001    -0.01 ns    -0.00
  d   16.1462   2.6149   -0.1742  -0.0050   0.01274 -0.00001     0.01 cor    0.49
  f    0.3566   0.0667    0.0031   0.0001  -0.00001  0.00001   -0.00
 sum  18.5525   3.8940   -0.1626  -0.0054   0.01265 -0.00002    -0.80 v+c   -0.31
 E_band         2.24110553 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0009  -0.0002  -0.00000  0.00000    -1.18 s      1.08
  p    1.7973   0.7175    0.0093  -0.0004  -0.00004 -0.00001    -0.01 ns    -0.01
  d   13.7350   3.5963   -0.0080  -0.0113   0.00266  0.00017     0.09 cor    1.07
  f    0.3464   0.0635    0.0031   0.0001  -0.00001  0.00000   -0.00
 sum  15.9804   4.9839    0.0052  -0.0118   0.00260  0.00016    -1.10 v+c   -0.03
 E_band         2.88500782 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0009  -0.0002  -0.00000  0.00000    -1.23 s      1.20
  p    1.7424   0.7619    0.0099  -0.0004  -0.00003 -0.00001    -0.00 ns    -0.01
  d   11.5763   4.5954    0.0749  -0.0134  -0.00001  0.00012     0.10 cor    1.20
  f    0.3352   0.0606    0.0030   0.0001  -0.00001  0.00000   -0.00
 sum  13.7550   6.0596    0.0887  -0.0139  -0.00004  0.00012    -1.13 v+c    0.07
 E_band         3.50640125 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0026  -0.0000  -0.00000  0.00000    -0.14 s      0.06
  p    1.3905   0.7388    0.0093  -0.0003  -0.00020  0.00000     0.00 ns    -0.00
  d    9.9741   2.5881    0.0918  -0.0004  -0.00432 -0.00002    -0.00 cor    0.06
  f    0.2859   0.0697    0.0011  -0.0001   0.00001 -0.00000    0.00
 sum  11.8360   3.9448    0.1049  -0.0008  -0.00451 -0.00002    -0.14 v+c   -0.08
 E_band         2.14752137 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0027  -0.0000  -0.00000  0.00000    -0.03 s     -0.03
  p    1.3436   0.7949    0.0096  -0.0003  -0.00020  0.00000     0.00 ns     0.00
  d   15.7067   3.5845    0.1580   0.0017  -0.00524 -0.00012    -0.04 cor   -0.03
  f    0.2742   0.0666    0.0011  -0.0001   0.00001 -0.00000    0.00
 sum  17.5157   5.0345    0.1714   0.0013  -0.00542 -0.00012    -0.07 v+c   -0.10
 E_band         2.78728825 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0028   0.0005  -0.00000 -0.00000     2.70 s     -4.81
  p    1.3431   0.8247    0.0094   0.0005  -0.00020 -0.00000    -0.01 ns     0.02
  d   22.8702   4.6098    0.3725   0.0502   0.01636 -0.00091    -0.57 cor   -4.79
  f    0.2631   0.0637    0.0011  -0.0001   0.00001 -0.00000   -0.00
 sum  24.6748   6.1145    0.3858   0.0511   0.01618 -0.00091     2.12 v+c   -2.68
 E_band         3.44092401 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0055           -0.00019
 E_band         4.88220222 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955792984448390     
 <SCF>:   QEL    21.893995968035767     
 <SCF>:   QEL    22.983931456521244     
 <SCF>:   QEL    24.059631996423050     
 <SCF>:   QEL    21.944830722664459     
 <SCF>:   QEL    23.034453680995220     
 <SCF>:   QEL    24.114494757224037     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00752
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01074   0.00752
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00752
       5   721  22  21.94483  -0.05517   0.00000    2   0.01074  -0.00752
       6   721  23  23.03445   0.03445  -0.00000    2   0.01074  -0.00752
       7   721  24  24.11449   0.11449  -0.00000    2   0.01074  -0.00752

     total energy       -3094.24295736

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  9.8517D-06     B =  3.4296D-05
     rms-error for type  2:  V =  1.3783D-04     B =  6.2307D-05
     rms-error for type  3:  V =  4.8918D-05     B =  3.6452D-05
     rms-error for type  4:  V =  5.6164D-05     B =  1.9738D-04
     rms-error for type  5:  V =  3.3902D-05     B =  3.8733D-05
     rms-error for type  6:  V =  2.0321D-05     B =  2.5270D-04
     rms-error for type  7:  V =  3.5334D-05     B =  2.9280D-04
     iter. 107     average:  V =  1.3783D-04     B =  2.9280D-04

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 107 ERR 0.138E-03 0.293E-03 EF  0.70186  0.00000 D  25.420 M   0.0055  -0.0002
     ETOT      -3094.24295736    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386477     2     2    core     -
          Al     1  13   2  s  1/2      -6.750917     2     4    core     -
          Al     1  13   2  p  1/2      -3.993968
          Al     1  13   2  p  3/2      -3.961649     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613005     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123199     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679097
          Ti     2  22   2  p  3/2     -31.256094     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025263     2     2    core     -
          V      3  23   2  s  1/2     -42.980562     2     4    core     -
          V      3  23   2  p  1/2     -36.104929
          V      3  23   2  p  3/2     -35.584636     6    10    core     -
          V      3  23   3  s  1/2      -3.927902     2    12    core     -
          V      3  23   3  p  1/2      -2.071929
          V      3  23   3  p  3/2      -2.010520     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202221     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047944     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736128
          Cr     4  24   2  p  3/2     -40.102539     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487710     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457505
          Cr     4  24   3  p  3/2      -2.380809     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652198     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165309     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720883
          Ti     5  22   2  p  3/2     -31.297896     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395243     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059713     2     2    core     -
          V      6  23   2  s  1/2     -43.015745     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222870     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067141     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755441
          Cr     7  24   2  p  3/2     -40.121841     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505006     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474001
          Cr     7  24   3  p  3/2      -2.397202     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647829      -345271.032    -0.997
   1   1s1/2  1/2  -1   2    -109.38647514       345271.035     0.997
                                                      0.003    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091863       -23335.477    -1.000
   1   2s1/2  1/2  -1   2      -6.75091542        23335.474     1.000
                                                     -0.003     0.000

   1   2p3/2 -3/2  -2  18      -3.96165134        -3543.492    -1.000
   1   2p3/2 -1/2  -2   4      -3.96165008        -1181.280    -0.333
   1   2p1/2 -1/2   1   5      -3.99396730        -6004.426     0.333
   1   2p3/2  1/2  -2   6      -3.96164881         1181.048     0.333
   1   2p1/2  1/2   1   2      -3.99396857         6004.658    -0.333
   1   2p3/2  3/2  -2   2      -3.96164754         3543.491     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    -355.61300616     -1761355.862    -0.992
   2   1s1/2  1/2  -1   2    -355.61300414      1761355.876     0.992
                                                      0.014    -0.000

   2   2s1/2 -1/2  -1   8     -38.12324532      -154130.071    -0.999
   2   2s1/2  1/2  -1   3     -38.12315240       154130.570     0.999
                                                      0.499    -0.000

   2   2p3/2 -3/2  -2  10     -31.25613090       -25846.548    -0.998
   2   2p3/2 -1/2  -2   3     -31.25610616        -8616.796    -0.333
   2   2p1/2 -1/2   1   5     -31.67908478       -45067.094     0.332
   2   2p3/2  1/2  -2   3     -31.25608142         8614.264     0.333
   2   2p1/2  1/2   1   3     -31.67910904        45069.540    -0.332
   2   2p3/2  3/2  -2   2     -31.25605669        25846.632     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36153657       -21216.333    -1.000
   2   3s1/2  1/2  -1   3      -3.36126107        21216.280     1.000
                                                     -0.053     0.000

   2   3p3/2 -3/2  -2  14      -1.62989096        -2965.145    -1.000
   2   3p3/2 -1/2  -2   4      -1.62979951         -993.151    -0.328
   2   3p1/2 -1/2   1   5      -1.67777846        -5180.260     0.328
   2   3p3/2  1/2  -2   3      -1.62970841          983.685     0.338
   2   3p1/2  1/2   1   3      -1.67786967         5189.737    -0.338
   2   3p3/2  3/2  -2   3      -1.62961765         2965.130     1.000
                                                     -0.003     0.000

  ---------------------------------------------------------
                                                      0.457
                                      (S)             0.461
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000235

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02526481     -2023733.186    -0.991
   3   1s1/2  1/2  -1   2    -392.02526218      2023733.224     0.991
                                                      0.039    -0.000

   3   2s1/2 -1/2  -1   7     -42.98068821      -180157.326    -0.998
   3   2s1/2  1/2  -1   3     -42.98043491       180158.713     0.998
                                                      1.388    -0.000

   3   2p3/2 -3/2  -2   9     -35.58473625       -30276.009    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466959       -10095.294    -0.332
   3   2p1/2 -1/2   1   5     -36.10489646       -53010.396     0.331
   3   2p3/2  1/2  -2   3     -35.58460294        10088.794     0.333
   3   2p1/2  1/2   1   3     -36.10496173        53016.658    -0.332
   3   2p3/2  3/2  -2   3     -35.58453631        30276.244     0.998
                                                     -0.003    -0.000

   3   3s1/2 -1/2  -1  10      -3.92823223       -25384.528    -1.000
   3   3s1/2  1/2  -1   3      -3.92757221        25384.104     1.000
                                                     -0.423     0.000

   3   3p3/2 -3/2  -2  14      -2.01084305        -3598.340    -1.000
   3   3p3/2 -1/2  -2   4      -2.01062605        -1210.239    -0.324
   3   3p1/2 -1/2   1   5      -2.07182201        -6309.674     0.324
   3   3p3/2  1/2  -2   3      -2.01041058         1188.948     0.343
   3   3p1/2  1/2   1   3      -2.07203811         6331.062    -0.342
   3   3p3/2  3/2  -2   3      -2.01019660         3598.241     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.997
                                      (S)             1.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000206

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20222265     -2312158.689    -0.990
   4   1s1/2  1/2  -1   2    -430.20221852      2312158.747     0.990
                                                      0.058    -0.000

   4   2s1/2 -1/2  -1   7     -48.04810587      -209107.673    -0.998
   4   2s1/2  1/2  -1   3     -48.04778307       209109.456     0.998
                                                      1.783    -0.000

   4   2p3/2 -3/2  -2   9     -40.10266562       -35186.230    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258099       -11732.735    -0.332
   4   2p1/2 -1/2   1   5     -40.73608691       -61879.040     0.331
   4   2p3/2  1/2  -2   3     -40.10249639        11724.857     0.333
   4   2p1/2  1/2   1   3     -40.73616967        61886.613    -0.332
   4   2p3/2  3/2  -2   3     -40.10241181        35186.531     0.998
                                                     -0.005    -0.000

   4   3s1/2 -1/2  -1  11      -4.48809004       -29938.609    -1.000
   4   3s1/2  1/2  -1   3      -4.48732899        29937.862     1.000
                                                     -0.747     0.000

   4   3p3/2 -3/2  -2  13      -2.38117918        -4284.047    -1.000
   4   3p3/2 -1/2  -2   4      -2.38093059        -1439.797    -0.325
   4   3p1/2 -1/2   1   5      -2.45738304        -7549.677     0.324
   4   3p3/2  1/2  -2   3      -2.38068361         1416.507     0.342
   4   3p1/2  1/2   1   3      -2.45763109         7573.135    -0.342
   4   3p3/2  3/2  -2   3      -2.38043822         4283.879     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      1.089
                                      (S)             1.094
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000095

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219867     -1761353.423    -0.992
   5   1s1/2  1/2  -1   2    -355.65219675      1761353.432     0.992
                                                      0.009    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531265      -154128.512    -0.999
   5   2s1/2  1/2  -1   2     -38.16530507       154128.545     0.999
                                                      0.033    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789933       -25845.780    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789706        -8615.377    -0.333
   5   2p1/2 -1/2   1   5     -31.72088195       -45066.766     0.332
   5   2p3/2  1/2  -2   3     -31.29789479         8615.145     0.333
   5   2p1/2  1/2   1   2     -31.72088418        45066.993    -0.332
   5   2p3/2  3/2  -2   2     -31.29789253        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39525517       -21263.490    -1.000
   5   3s1/2  1/2  -1   3      -3.39523100        21263.499     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66111748        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110905         -992.483    -0.333
   5   3p1/2 -1/2   1   5      -1.70939501        -5203.338     0.333
   5   3p3/2  1/2  -2   3      -1.66110062          991.609     0.334
   5   3p1/2  1/2   1   3      -1.70940342         5204.207    -0.334
   5   3p3/2  3/2  -2   3      -1.66109220         2976.139     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000040

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971304     -2023733.709    -0.991
   6   1s1/2  1/2  -1   2    -392.05971215      2023733.714     0.991
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574505      -180158.134    -0.998
   6   2s1/2  1/2  -1   1     -43.01574516       180158.132     0.998
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2   9     -35.61972252       -30275.960    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972243       -10091.991    -0.333
   6   2p1/2 -1/2   1   5     -36.14001140       -53013.215     0.332
   6   2p3/2  1/2  -2   2     -35.61972233        10091.982     0.333
   6   2p1/2  1/2   1   2     -36.14001150        53013.225    -0.332
   6   2p3/2  3/2  -2   1     -35.61972223        30275.960     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773812       -25419.137    -1.000
   6   3s1/2  1/2  -1   2      -3.95773665        25419.140     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866511        -3606.825    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866437        -1202.312    -0.333
   6   3p1/2 -1/2   1   5      -2.10024848        -6335.003     0.333
   6   3p3/2  1/2  -2   2      -2.03866363         1202.239     0.333
   6   3p1/2  1/2   1   2      -2.10024920         6335.072    -0.333
   6   3p3/2  3/2  -2   2      -2.03866289         3606.828     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:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22286687     -2312162.902    -0.990
   7   1s1/2  1/2  -1   2    -430.22287406      2312162.679     0.990
                                                     -0.224     0.000

   7   2s1/2 -1/2  -1   7     -48.06646131      -209114.215    -0.998
   7   2s1/2  1/2  -1   3     -48.06782010       209106.657     0.998
                                                     -7.558     0.000

   7   2p3/2 -3/2  -2   9     -40.12130908       -35187.512    -0.998
   7   2p3/2 -1/2  -2   3     -40.12166358       -11712.476    -0.334
   7   2p1/2 -1/2   1   5     -40.75561524       -61899.534     0.333
   7   2p3/2  1/2  -2   3     -40.12201845        11745.522     0.331
   7   2p1/2  1/2   1   3     -40.75526821        61867.784    -0.330
   7   2p3/2  3/2  -2   3     -40.12237372        35186.235     0.998
                                                      0.019     0.000

   7   3s1/2 -1/2  -1  11      -4.50341418       -29953.566    -1.000
   7   3s1/2  1/2  -1   3      -4.50659843        29956.851     1.000
                                                      3.286    -0.000

   7   3p3/2 -3/2  -2  14      -2.39565479        -4288.190    -1.000
   7   3p3/2 -1/2  -2   4      -2.39665887        -1383.731    -0.368
   7   3p1/2 -1/2   1   5      -2.47454652        -7615.489     0.368
   7   3p3/2  1/2  -2   4      -2.39768965         1481.039     0.297
   7   3p1/2  1/2   1   4      -2.47351101         7517.438    -0.296
   7   3p3/2  3/2  -2   3      -2.39874937         4288.933     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -4.477
                                      (S)            -4.496
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000292


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362505303
                  INT       -0.0362505303     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000133201
                  INT       -0.0000133201     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000027823
                  INT        0.0000027823     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037347441
                  INT       -0.0037347441     RAT   1.0000000000
 IT   2  spin     DNS       -0.0008195583
                  INT       -0.0008195583     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000004117
                  INT        0.0000004117     RAT   0.9999999999
 IT   3  charge   DNS        0.0111601757
                  INT        0.0111601757     RAT   1.0000000000
 IT   3  spin     DNS       -0.0010098598
                  INT       -0.0010098598     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000171968
                  INT        0.0000171968     RAT   1.0000000000
 IT   4  charge   DNS        0.0115506629
                  INT        0.0115506629     RAT   1.0000000000
 IT   4  spin     DNS       -0.0007616176
                  INT       -0.0007616176     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003430
                  INT        0.0000003430     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637608383
                  INT       -0.0637608383     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001797617
                  INT       -0.0001797617     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000081708
                  INT       -0.0000081708     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686200372
                  INT       -0.0686200372     RAT   1.0000000000
 IT   6  spin     DNS        0.0000220538
                  INT        0.0000220538     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000400167
                  INT       -0.0000400167     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619610131
                  INT       -0.0619610131     RAT   1.0000000000
 IT   7  spin     DNS        0.0014554339
                  INT        0.0014554339     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001994284
                  INT       -0.0001994284     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200085807
 <SCF>:     TOTDOSEF    25.4200364471  TOTDOSEFX   25.4200364471

 <CHRDNS>:  TOTNOS       9.0200085807  DQ           0.0000085807
 <CHRDNS>:  TOTDOS      25.4200364471  TOTDOSX     25.4200364471


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000858 els.
 E_F CORRECTION     -0.00000034
 NEW FERMI ENERGY    0.70186404


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0007  -0.0001  -0.00000  0.00000    -0.29 s     -0.00
  p    1.2469   1.5299    0.0107  -0.0002   0.00012 -0.00000    -0.00 ns     0.00
  d    1.3224   0.3134    0.0139   0.0002  -0.00023 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0031   0.0001  -0.00004  0.00000   -0.00
 sum   3.0173   2.9558    0.0285   0.0001  -0.00015 -0.00000    -0.30 v+c   -0.30
 E_band         1.28330243 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0008  -0.0001  -0.00000  0.00000    -0.74 s      0.46
  p    1.9444   0.6502    0.0070  -0.0003  -0.00006 -0.00001    -0.01 ns    -0.00
  d   16.1453   2.6149   -0.1620  -0.0047   0.01188 -0.00001     0.01 cor    0.46
  f    0.3566   0.0667    0.0029   0.0001  -0.00001  0.00000   -0.00
 sum  18.5515   3.8940   -0.1513  -0.0050   0.01180 -0.00002    -0.75 v+c   -0.29
 E_band         2.24110642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0008  -0.0002  -0.00000  0.00000    -1.10 s      1.00
  p    1.7972   0.7175    0.0086  -0.0004  -0.00004 -0.00001    -0.01 ns    -0.01
  d   13.7345   3.5963   -0.0075  -0.0105   0.00251  0.00016     0.08 cor    1.00
  f    0.3464   0.0635    0.0029   0.0001  -0.00001  0.00000   -0.00
 sum  15.9798   4.9839    0.0047  -0.0110   0.00246  0.00015    -1.03 v+c   -0.03
 E_band         2.88500685 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0008  -0.0002  -0.00000  0.00000    -1.13 s      1.09
  p    1.7424   0.7619    0.0091  -0.0004  -0.00003 -0.00001    -0.00 ns    -0.00
  d   11.5760   4.5954    0.0690  -0.0123   0.00007  0.00011     0.09 cor    1.09
  f    0.3352   0.0606    0.0028   0.0001  -0.00001  0.00000   -0.00
 sum  13.7546   6.0596    0.0817  -0.0128   0.00003  0.00011    -1.04 v+c    0.05
 E_band         3.50639920 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0024  -0.0000  -0.00000  0.00000    -0.13 s      0.05
  p    1.3905   0.7388    0.0086  -0.0003  -0.00019  0.00000     0.00 ns    -0.00
  d    9.9741   2.5881    0.0853  -0.0004  -0.00401 -0.00002    -0.00 cor    0.05
  f    0.2859   0.0697    0.0011  -0.0001   0.00001 -0.00000    0.00
 sum  11.8359   3.9448    0.0974  -0.0007  -0.00419 -0.00002    -0.13 v+c   -0.08
 E_band         2.14752013 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0025  -0.0000  -0.00000  0.00000    -0.05 s      0.01
  p    1.3436   0.7949    0.0089  -0.0002  -0.00019  0.00000     0.00 ns     0.00
  d   15.7069   3.5845    0.1460   0.0013  -0.00485 -0.00011    -0.04 cor    0.01
  f    0.2742   0.0666    0.0010  -0.0001   0.00001 -0.00000    0.00
 sum  17.5159   5.0345    0.1584   0.0010  -0.00502 -0.00011    -0.09 v+c   -0.08
 E_band         2.78728590 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0026   0.0004  -0.00000 -0.00000     2.51 s     -4.50
  p    1.3430   0.8247    0.0087   0.0004  -0.00018 -0.00000    -0.01 ns     0.02
  d   22.8713   4.6098    0.3474   0.0469   0.01528 -0.00085    -0.53 cor   -4.48
  f    0.2630   0.0637    0.0010  -0.0001   0.00001 -0.00000   -0.00
 sum  24.6759   6.1145    0.3597   0.0477   0.01511 -0.00085     1.97 v+c   -2.50
 E_band         3.44092332 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4200   9.0200             0.0051           -0.00018
 E_band         4.88219908 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955791906592623     
 <SCF>:   QEL    21.893999196590553     
 <SCF>:   QEL    22.983932998901082     
 <SCF>:   QEL    24.059632313580106     
 <SCF>:   QEL    21.944831929578555     
 <SCF>:   QEL    23.034454003009731     
 <SCF>:   QEL    24.114492206019094     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00752
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01074   0.00752
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00752
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01074   0.00752
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00752
       6   721  23  23.03445   0.03445   0.00000    2   0.01074  -0.00752
       7   721  24  24.11449   0.11449  -0.00000    2   0.01074  -0.00752

     total energy       -3094.24295730

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  1.0354D-05     B =  2.9669D-05
     rms-error for type  2:  V =  1.0365D-04     B =  5.5275D-05
     rms-error for type  3:  V =  3.7947D-05     B =  3.6107D-05
     rms-error for type  4:  V =  5.8060D-05     B =  1.9415D-04
     rms-error for type  5:  V =  1.7881D-05     B =  2.2389D-05
     rms-error for type  6:  V =  1.9181D-05     B =  2.5063D-04
     rms-error for type  7:  V =  2.7478D-05     B =  2.7166D-04
     iter. 108     average:  V =  1.0365D-04     B =  2.7166D-04

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 108 ERR 0.104E-03 0.272E-03 EF  0.70186 -0.00000 D  25.420 M   0.0051  -0.0002
     ETOT      -3094.24295730    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386474     2     2    core     -
          Al     1  13   2  s  1/2      -6.750905     2     4    core     -
          Al     1  13   2  p  1/2      -3.993957
          Al     1  13   2  p  3/2      -3.961638     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612954     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123186     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679080
          Ti     2  22   2  p  3/2     -31.256077     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361400     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025214     2     2    core     -
          V      3  23   2  s  1/2     -42.980551     2     4    core     -
          V      3  23   2  p  1/2     -36.104914
          V      3  23   2  p  3/2     -35.584622     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202134     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047927     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736103
          Cr     4  24   2  p  3/2     -40.102514     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487711     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652191     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165321     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720893
          Ti     5  22   2  p  3/2     -31.297906     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395247     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709403
          Ti     5  22   3  p  3/2      -1.661108     6    18    core     -

          V      6  23   1  s  1/2    -392.059690     2     2    core     -
          V      6  23   2  s  1/2     -43.015749     2     4    core     -
          V      6  23   2  p  1/2     -36.140013
          V      6  23   2  p  3/2     -35.619724     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222766     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067113     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755404
          Cr     7  24   2  p  3/2     -40.121805     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505012     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474006
          Cr     7  24   3  p  3/2      -2.397207     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647531      -345271.036    -0.997
   1   1s1/2  1/2  -1   2    -109.38647319       345271.038     0.997
                                                      0.002    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090575       -23335.475    -1.000
   1   2s1/2  1/2  -1   2      -6.75090367        23335.472     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96163928        -3543.492    -1.000
   1   2p3/2 -1/2  -2   4      -3.96163846        -1181.240    -0.333
   1   2p1/2 -1/2   1   5      -3.99395613        -6004.467     0.333
   1   2p3/2  1/2  -2   6      -3.96163763         1181.088     0.333
   1   2p1/2  1/2   1   2      -3.99395696         6004.618    -0.333
   1   2p3/2  3/2  -2   2      -3.96163681         3543.492     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    -355.61295453     -1761355.809    -0.992
   2   1s1/2  1/2  -1   2    -355.61295328      1761355.818     0.992
                                                      0.010    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321850      -154130.082    -0.999
   2   2s1/2  1/2  -1   2     -38.12315411       154130.429     0.999
                                                      0.347    -0.000

   2   2p3/2 -3/2  -2  10     -31.25610285       -25846.545    -0.998
   2   2p3/2 -1/2  -2   3     -31.25608572        -8616.401    -0.333
   2   2p1/2 -1/2   1   5     -31.67907159       -45067.443     0.332
   2   2p3/2  1/2  -2   3     -31.25606860         8614.649     0.333
   2   2p1/2  1/2   1   3     -31.67908839        45069.137    -0.332
   2   2p3/2  3/2  -2   2     -31.25605148        25846.604     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36149569       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36130476        21216.289     1.000
                                                     -0.038     0.000

   2   3p3/2 -3/2  -2  14      -1.62985001        -2965.143    -1.000
   2   3p3/2 -1/2  -2   4      -1.62978673         -991.677    -0.330
   2   3p1/2 -1/2   1   5      -1.67779334        -5181.737     0.330
   2   3p3/2  1/2  -2   3      -1.62972362          985.119     0.337
   2   3p1/2  1/2   1   3      -1.67785652         5188.303    -0.337
   2   3p3/2  3/2  -2   3      -1.62966068         2965.133     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.316
                                      (S)             0.319
  *********************************************************


          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   8    -392.02521494     -2023733.133    -0.991
   3   1s1/2  1/2  -1   2    -392.02521330      2023733.160     0.991
                                                      0.027    -0.000

   3   2s1/2 -1/2  -1   7     -42.98064019      -180157.462    -0.998
   3   2s1/2  1/2  -1   3     -42.98046235       180158.438     0.998
                                                      0.976    -0.000

   3   2p3/2 -3/2  -2   9     -35.58469191       -30276.027    -0.998
   3   2p3/2 -1/2  -2   3     -35.58464514       -10094.318    -0.332
   3   2p1/2 -1/2   1   5     -36.10489136       -53011.303     0.332
   3   2p3/2  1/2  -2   3     -35.58459838        10089.757     0.333
   3   2p1/2  1/2   1   3     -36.10493715        53015.696    -0.332
   3   2p3/2  3/2  -2   2     -35.58455162        30276.192     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92813709       -25384.473    -1.000
   3   3s1/2  1/2  -1   3      -3.92767399        25384.173     1.000
                                                     -0.301     0.000

   3   3p3/2 -3/2  -2  14      -2.01074933        -3598.328    -1.000
   3   3p3/2 -1/2  -2   4      -2.01059744        -1206.978    -0.327
   3   3p1/2 -1/2   1   5      -2.07185631        -6312.952     0.326
   3   3p3/2  1/2  -2   3      -2.01044630         1192.044     0.340
   3   3p1/2  1/2   1   3      -2.07200789         6327.955    -0.340
   3   3p3/2  3/2  -2   3      -2.01029590         3598.257     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.698
                                      (S)             0.702
  *********************************************************


          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    -430.20213546     -2312158.590    -0.990
   4   1s1/2  1/2  -1   2    -430.20213285      2312158.627     0.990
                                                      0.037    -0.000

   4   2s1/2 -1/2  -1   7     -48.04803123      -209107.868    -0.998
   4   2s1/2  1/2  -1   3     -48.04782307       209109.017     0.998
                                                      1.149    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259576       -35186.254    -0.998
   4   2p3/2 -1/2  -2   3     -40.10254120       -11731.324    -0.332
   4   2p1/2 -1/2   1   5     -40.73607621       -61880.334     0.331
   4   2p3/2  1/2  -2   3     -40.10248665        11726.245     0.333
   4   2p1/2  1/2   1   3     -40.73612957        61885.217    -0.332
   4   2p3/2  3/2  -2   2     -40.10243211        35186.448     0.998
                                                     -0.003    -0.000

   4   3s1/2 -1/2  -1  11      -4.48795695       -29938.484    -1.000
   4   3s1/2  1/2  -1   3      -4.48746555        29938.008     1.000
                                                     -0.476     0.000

   4   3p3/2 -3/2  -2  13      -2.38104916        -4284.019    -1.000
   4   3p3/2 -1/2  -2   4      -2.38088897        -1435.578    -0.328
   4   3p1/2 -1/2   1   5      -2.45742723        -7553.930     0.327
   4   3p3/2  1/2  -2   3      -2.38072945         1420.536     0.339
   4   3p1/2  1/2   1   3      -2.45758744         7569.080    -0.339
   4   3p3/2  3/2  -2   3      -2.38057058         4283.912     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.708
                                      (S)             0.711
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219206     -1761353.392    -0.992
   5   1s1/2  1/2  -1   2    -355.65219059      1761353.398     0.992
                                                      0.006    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531930      -154128.521    -0.999
   5   2s1/2  1/2  -1   2     -38.16532185       154128.500     0.999
                                                     -0.021     0.000

   5   2p3/2 -3/2  -2  10     -31.29790540       -25845.779    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790586        -8615.235    -0.333
   5   2p1/2 -1/2   1   5     -31.72089335       -45066.892     0.332
   5   2p3/2  1/2  -2   2     -31.29790633         8615.283     0.333
   5   2p1/2  1/2   1   2     -31.72089291        45066.848    -0.332
   5   2p3/2  3/2  -2   2     -31.29790680        25845.776     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524384       -21263.514    -1.000
   5   3s1/2  1/2  -1   3      -3.39525049        21263.525     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110543        -2976.139    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110734         -991.948    -0.333
   5   3p1/2 -1/2   1   5      -1.70940371        -5203.882     0.333
   5   3p3/2  1/2  -2   3      -1.66110925          992.147     0.333
   5   3p1/2  1/2   1   3      -1.70940177         5203.679    -0.333
   5   3p3/2  3/2  -2   3      -1.66111116         2976.144     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000011

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968994     -2023733.662    -0.991
   6   1s1/2  1/2  -1   1    -392.05968951      2023733.669     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01576366      -180158.015    -0.998
   6   2s1/2  1/2  -1   2     -43.01573453       180158.177     0.998
                                                      0.162    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973530       -30275.936    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972761       -10092.358    -0.333
   6   2p1/2 -1/2   1   5     -36.14000888       -53012.841     0.332
   6   2p3/2  1/2  -2   3     -35.61971992        10091.608     0.333
   6   2p1/2  1/2   1   2     -36.14001641        53013.564    -0.332
   6   2p3/2  3/2  -2   2     -35.61971224        30275.964     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777837       -25419.185    -1.000
   6   3s1/2  1/2  -1   3      -3.95770179        25419.132     1.000
                                                     -0.053     0.000

   6   3p3/2 -3/2  -2  14      -2.03870389        -3606.835    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867876        -1203.518    -0.332
   6   3p1/2 -1/2   1   5      -2.10023857        -6333.797     0.332
   6   3p3/2  1/2  -2   3      -2.03865366         1201.039     0.334
   6   3p1/2  1/2   1   3      -2.10026374         6336.286    -0.334
   6   3p3/2  3/2  -2   3      -2.03862858         3606.824     1.000
                                                     -0.000     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:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22276379     -2312162.755    -0.990
   7   1s1/2  1/2  -1   2    -430.22276907      2312162.598     0.990
                                                     -0.156     0.000

   7   2s1/2 -1/2  -1   7     -48.06664034      -209112.908    -0.998
   7   2s1/2  1/2  -1   3     -48.06758493       209107.657     0.998
                                                     -5.251     0.000

   7   2p3/2 -3/2  -2   9     -40.12143459       -35187.282    -0.998
   7   2p3/2 -1/2  -2   3     -40.12168114       -11717.477    -0.334
   7   2p1/2 -1/2   1   5     -40.75552476       -61894.656     0.333
   7   2p3/2  1/2  -2   3     -40.12192789        11740.454     0.332
   7   2p1/2  1/2   1   3     -40.75528346        61872.580    -0.331
   7   2p3/2  3/2  -2   3     -40.12217482        35186.395     0.998
                                                      0.013     0.000

   7   3s1/2 -1/2  -1  11      -4.50390612       -29954.066    -1.000
   7   3s1/2  1/2  -1   3      -4.50611785        29956.356     1.000
                                                      2.290    -0.000

   7   3p3/2 -3/2  -2  14      -2.39613274        -4288.302    -1.000
   7   3p3/2 -1/2  -2   4      -2.39683585        -1397.124    -0.358
   7   3p1/2 -1/2   1   5      -2.47437934        -7601.983     0.358
   7   3p3/2  1/2  -2   4      -2.39755199         1464.681     0.308
   7   3p1/2  1/2   1   4      -2.47365990         7533.908    -0.308
   7   3p3/2  3/2  -2   3      -2.39828193         4288.820     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -3.104
                                      (S)            -3.118
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000202


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362526571
                  INT       -0.0362526571     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000091653
                  INT       -0.0000091653     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000018931
                  INT        0.0000018931     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037347729
                  INT       -0.0037347729     RAT   1.0000000000
 IT   2  spin     DNS       -0.0005605759
                  INT       -0.0005605759     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003460
                  INT        0.0000003460     RAT   0.9999999999
 IT   3  charge   DNS        0.0111544906
                  INT        0.0111544906     RAT   1.0000000000
 IT   3  spin     DNS       -0.0006886176
                  INT       -0.0006886176     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000118229
                  INT        0.0000118229     RAT   1.0000000000
 IT   4  charge   DNS        0.0115444246
                  INT        0.0115444246     RAT   1.0000000000
 IT   4  spin     DNS       -0.0005210807
                  INT       -0.0005210807     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000006155
                  INT        0.0000006155     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637670979
                  INT       -0.0637670979     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001229197
                  INT       -0.0001229197     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000058306
                  INT       -0.0000058306     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686293815
                  INT       -0.0686293815     RAT   1.0000000000
 IT   6  spin     DNS        0.0000066003
                  INT        0.0000066003     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000260878
                  INT       -0.0000260878     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619881980
                  INT       -0.0619881980     RAT   1.0000000000
 IT   7  spin     DNS        0.0010018601
                  INT        0.0010018601     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001373348
                  INT       -0.0001373348     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200331410
 <SCF>:     TOTDOSEF    25.4204205955  TOTDOSEFX   25.4204205955

 <CHRDNS>:  TOTNOS       9.0200331410  DQ           0.0000331410
 <CHRDNS>:  TOTDOS      25.4204205955  TOTDOSX     25.4204205955


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00003314 els.
 E_F CORRECTION     -0.00000130
 NEW FERMI ENERGY    0.70186274


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0005  -0.0001  -0.00000  0.00000    -0.20 s     -0.00
  p    1.2469   1.5299    0.0073  -0.0001   0.00008 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0095   0.0002  -0.00016 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0021   0.0001  -0.00003  0.00000   -0.00
 sum   3.0174   2.9558    0.0194   0.0001  -0.00011 -0.00000    -0.20 v+c   -0.20
 E_band         1.28329537 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0005  -0.0001  -0.00000  0.00000    -0.51 s      0.32
  p    1.9443   0.6502    0.0048  -0.0002  -0.00004 -0.00001    -0.01 ns    -0.00
  d   16.1424   2.6149   -0.1099  -0.0032   0.00815 -0.00001     0.01 cor    0.32
  f    0.3566   0.0667    0.0020   0.0001  -0.00001  0.00000   -0.00
 sum  18.5485   3.8940   -0.1027  -0.0034   0.00810 -0.00001    -0.51 v+c   -0.19
 E_band         2.24109842 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0005  -0.0001  -0.00000  0.00000    -0.76 s      0.70
  p    1.7971   0.7175    0.0058  -0.0003  -0.00002 -0.00001    -0.00 ns    -0.00
  d   13.7329   3.5963   -0.0042  -0.0073   0.00172  0.00011     0.06 cor    0.70
  f    0.3465   0.0635    0.0019   0.0001  -0.00001  0.00000   -0.00
 sum  15.9781   4.9839    0.0041  -0.0076   0.00169  0.00011    -0.71 v+c   -0.01
 E_band         2.88499474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0005  -0.0001  -0.00000  0.00000    -0.75 s      0.71
  p    1.7423   0.7619    0.0062  -0.0002  -0.00001 -0.00001    -0.00 ns    -0.00
  d   11.5750   4.5954    0.0463  -0.0081   0.00015  0.00007     0.06 cor    0.71
  f    0.3353   0.0606    0.0019   0.0001  -0.00001  0.00000   -0.00
 sum  13.7536   6.0596    0.0549  -0.0084   0.00013  0.00007    -0.69 v+c    0.02
 E_band         3.50638499 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0016  -0.0000  -0.00000  0.00000    -0.06 s     -0.00
  p    1.3904   0.7388    0.0059  -0.0002  -0.00013  0.00000     0.00 ns     0.00
  d    9.9742   2.5881    0.0585  -0.0001  -0.00272 -0.00002    -0.00 cor   -0.00
  f    0.2859   0.0697    0.0007  -0.0001   0.00001 -0.00000    0.00
 sum  11.8359   3.9448    0.0668  -0.0003  -0.00284 -0.00002    -0.06 v+c   -0.06
 E_band         2.14751412 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0017  -0.0000  -0.00000  0.00000    -0.11 s      0.12
  p    1.3435   0.7949    0.0061  -0.0002  -0.00013  0.00000     0.00 ns    -0.00
  d   15.7076   3.5845    0.0965   0.0001  -0.00323 -0.00006    -0.02 cor    0.11
  f    0.2742   0.0666    0.0007  -0.0001   0.00001 -0.00000    0.00
 sum  17.5164   5.0345    0.1049  -0.0002  -0.00335 -0.00006    -0.12 v+c   -0.01
 E_band         2.78727726 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0018   0.0003  -0.00000 -0.00000     1.74 s     -3.12
  p    1.3430   0.8247    0.0059   0.0003  -0.00012 -0.00000    -0.01 ns     0.01
  d   22.8750   4.6099    0.2390   0.0325   0.01064 -0.00059    -0.37 cor   -3.10
  f    0.2630   0.0637    0.0007  -0.0000   0.00001 -0.00000   -0.00
 sum  24.6795   6.1145    0.2473   0.0330   0.01052 -0.00059     1.36 v+c   -1.74
 E_band         3.44094162 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4204   9.0200             0.0035           -0.00012
 E_band         4.88218779 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786994146903     
 <SCF>:   QEL    21.893992579902648     
 <SCF>:   QEL    22.983923393482822     
 <SCF>:   QEL    24.059622417147391     
 <SCF>:   QEL    21.944832454465743     
 <SCF>:   QEL    23.034454015908846     
 <SCF>:   QEL    24.114522771561337     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89399  -0.10601   0.00000    1  -0.01075   0.00753
       3   721  23  22.98392  -0.01608  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03445   0.03445  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11452   0.11452  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295707

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  5.3259D-05     B =  9.7875D-06
     rms-error for type  2:  V =  1.2906D-04     B =  3.2653D-05
     rms-error for type  3:  V =  1.1048D-04     B =  1.7259D-05
     rms-error for type  4:  V =  1.8845D-05     B =  1.4679D-04
     rms-error for type  5:  V =  5.5479D-05     B =  6.9678D-05
     rms-error for type  6:  V =  4.6289D-05     B =  2.3713D-04
     rms-error for type  7:  V =  2.3505D-04     B =  1.9649D-04
     iter. 109     average:  V =  2.3505D-04     B =  2.3713D-04

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 109 ERR 0.235E-03 0.237E-03 EF  0.70186 -0.00000 D  25.420 M   0.0035  -0.0001
     ETOT      -3094.24295707    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386474     2     2    core     -
          Al     1  13   2  s  1/2      -6.750901     2     4    core     -
          Al     1  13   2  p  1/2      -3.993953
          Al     1  13   2  p  3/2      -3.961634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612920     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123176     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679067
          Ti     2  22   2  p  3/2     -31.256065     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629756     6    18    core     -

          V      3  23   1  s  1/2    -392.025179     2     2    core     -
          V      3  23   2  s  1/2     -42.980540     2     4    core     -
          V      3  23   2  p  1/2     -36.104900
          V      3  23   2  p  3/2     -35.584608     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202084     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047914     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736085
          Cr     4  24   2  p  3/2     -40.102497     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652189     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165325     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720897
          Ti     5  22   2  p  3/2     -31.297910     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395249     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709404
          Ti     5  22   3  p  3/2      -1.661110     6    18    core     -

          V      6  23   1  s  1/2    -392.059683     2     2    core     -
          V      6  23   2  s  1/2     -43.015752     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619726     6    10    core     -
          V      6  23   3  s  1/2      -3.957741     2    12    core     -
          V      6  23   3  p  1/2      -2.100252
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222717     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067100     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755387
          Cr     7  24   2  p  3/2     -40.121788     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505014     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474008
          Cr     7  24   3  p  3/2      -2.397209     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647501      -345271.038    -0.997
   1   1s1/2  1/2  -1   2    -109.38647331       345271.040     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090155       -23335.474    -1.000
   1   2s1/2  1/2  -1   2      -6.75089994        23335.472     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96163538        -3543.492    -1.000
   1   2p3/2 -1/2  -2   4      -3.96163474        -1181.223    -0.333
   1   2p1/2 -1/2   1   5      -3.99395260        -6004.484     0.333
   1   2p3/2  1/2  -2   6      -3.96163410         1181.105     0.333
   1   2p1/2  1/2   1   2      -3.99395324         6004.601    -0.333
   1   2p3/2  3/2  -2   2      -3.96163346         3543.492     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    -355.61292070     -1761355.776    -0.992
   2   1s1/2  1/2  -1   2    -355.61291975      1761355.784     0.992
                                                      0.008    -0.000

   2   2s1/2 -1/2  -1   8     -38.12320345      -154130.068    -0.999
   2   2s1/2  1/2  -1   2     -38.12314944       154130.360     0.999
                                                      0.292    -0.000

   2   2p3/2 -3/2  -2  10     -31.25608630       -25846.540    -0.998
   2   2p3/2 -1/2  -2   4     -31.25607194        -8616.256    -0.333
   2   2p1/2 -1/2   1   5     -31.67906038       -45067.563     0.332
   2   2p3/2  1/2  -2   3     -31.25605759         8614.787     0.333
   2   2p1/2  1/2   1   3     -31.67907445        45068.982    -0.332
   2   2p3/2  3/2  -2   2     -31.25604324        25846.589     0.998
                                                     -0.001    -0.000

   2   3s1/2 -1/2  -1  11      -3.36148105       -21216.321    -1.000
   2   3s1/2  1/2  -1   3      -3.36132087        21216.288     1.000
                                                     -0.032     0.000

   2   3p3/2 -3/2  -2  14      -1.62983539        -2965.142    -1.000
   2   3p3/2 -1/2  -2   4      -1.62978233         -991.142    -0.330
   2   3p1/2 -1/2   1   5      -1.67779901        -5182.271     0.330
   2   3p3/2  1/2  -2   3      -1.62972940          985.642     0.336
   2   3p1/2  1/2   1   3      -1.67785201         5187.778    -0.336
   2   3p3/2  3/2  -2   3      -1.62967658         2965.133     1.000
                                                     -0.002     0.000

  ---------------------------------------------------------
                                                      0.265
                                      (S)             0.267
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000135

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02517932     -2023733.099    -0.991
   3   1s1/2  1/2  -1   2    -392.02517807      2023733.121     0.991
                                                      0.022    -0.000

   3   2s1/2 -1/2  -1   7     -42.98061553      -180157.491    -0.998
   3   2s1/2  1/2  -1   3     -42.98046522       180158.317     0.998
                                                      0.825    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466744       -30276.029    -0.998
   3   2p3/2 -1/2  -2   3     -35.58462793       -10093.960    -0.333
   3   2p1/2 -1/2   1   5     -36.10488111       -53011.625     0.332
   3   2p3/2  1/2  -2   3     -35.58458842        10090.107     0.333
   3   2p1/2  1/2   1   3     -36.10491980        53015.337    -0.332
   3   2p3/2  3/2  -2   2     -35.58454891        30276.169     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92810210       -25384.446    -1.000
   3   3s1/2  1/2  -1   3      -3.92771080        25384.190     1.000
                                                     -0.256     0.000

   3   3p3/2 -3/2  -2  14      -2.01071493        -3598.322    -1.000
   3   3p3/2 -1/2  -2   4      -2.01058672        -1205.796    -0.328
   3   3p1/2 -1/2   1   5      -2.07186865        -6314.138     0.327
   3   3p3/2  1/2  -2   3      -2.01045905         1193.180     0.339
   3   3p1/2  1/2   1   3      -2.07199670         6326.812    -0.339
   3   3p3/2  3/2  -2   3      -2.01033190         3598.262     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.588
                                      (S)             0.592
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000121

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20208467     -2312158.535    -0.990
   4   1s1/2  1/2  -1   2    -430.20208263      2312158.565     0.990
                                                      0.030    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799696      -209107.915    -0.998
   4   2s1/2  1/2  -1   3     -48.04783085       209108.833     0.998
                                                      0.917    -0.000

   4   2p3/2 -3/2  -2   9     -40.10256190       -35186.257    -0.998
   4   2p3/2 -1/2  -2   3     -40.10251837       -11730.805    -0.332
   4   2p1/2 -1/2   1   5     -40.73606394       -61880.799     0.331
   4   2p3/2  1/2  -2   3     -40.10247485        11726.752     0.333
   4   2p1/2  1/2   1   3     -40.73610652        61884.695    -0.332
   4   2p3/2  3/2  -2   2     -40.10243133        35186.412     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48790790       -29938.432    -1.000
   4   3s1/2  1/2  -1   3      -4.48751546        29938.055     1.000
                                                     -0.377     0.000

   4   3p3/2 -3/2  -2  13      -2.38100126        -4284.007    -1.000
   4   3p3/2 -1/2  -2   4      -2.38087340        -1434.040    -0.329
   4   3p1/2 -1/2   1   5      -2.45744333        -7555.479     0.329
   4   3p3/2  1/2  -2   3      -2.38074598         1422.024     0.338
   4   3p1/2  1/2   1   3      -2.45757131         7567.579    -0.337
   4   3p3/2  3/2  -2   3      -2.38061897         4283.922     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.567
                                      (S)             0.570
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000050

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219005     -1761353.380    -0.992
   5   1s1/2  1/2  -1   2    -355.65218877      1761353.385     0.992
                                                      0.005    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532230      -154128.525    -0.999
   5   2s1/2  1/2  -1   2     -38.16532850       154128.484     0.999
                                                     -0.041     0.000

   5   2p3/2 -3/2  -2  10     -31.29790819       -25845.779    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790964        -8615.184    -0.333
   5   2p1/2 -1/2   1   5     -31.72089807       -45066.937     0.332
   5   2p3/2  1/2  -2   2     -31.29791110         8615.333     0.333
   5   2p1/2  1/2   1   2     -31.72089666        45066.796    -0.332
   5   2p3/2  3/2  -2   2     -31.29791255        25845.772     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523974       -21263.523    -1.000
   5   3s1/2  1/2  -1   3      -3.39525748        21263.534     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110107        -2976.141    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110670         -991.755    -0.334
   5   3p1/2 -1/2   1   5      -1.70940683        -5204.078     0.333
   5   3p3/2  1/2  -2   3      -1.66111234          992.340     0.333
   5   3p1/2  1/2   1   3      -1.70940117         5203.489    -0.333
   5   3p3/2  3/2  -2   3      -1.66111797         2976.145     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                     -0.024
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968262     -2023733.643    -0.991
   6   1s1/2  1/2  -1   1    -392.05968238      2023733.651     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01577250      -180157.969    -0.998
   6   2s1/2  1/2  -1   2     -43.01573173       180158.196     0.998
                                                      0.227    -0.000

   6   2p3/2 -3/2  -2   9     -35.61974190       -30275.927    -0.998
   6   2p3/2 -1/2  -2   4     -35.61973119       -10092.504    -0.333
   6   2p1/2 -1/2   1   5     -36.14000940       -53012.693     0.332
   6   2p3/2  1/2  -2   3     -35.61972048        10091.460     0.333
   6   2p1/2  1/2   1   3     -36.14001988        53013.699    -0.332
   6   2p3/2  3/2  -2   2     -35.61970977        30275.966     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95779454       -25419.207    -1.000
   6   3s1/2  1/2  -1   3      -3.95768805        25419.131     1.000
                                                     -0.075     0.000

   6   3p3/2 -3/2  -2  14      -2.03871942        -3606.840    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868458        -1204.000    -0.332
   6   3p1/2 -1/2   1   5      -2.10023474        -6333.316     0.332
   6   3p3/2  1/2  -2   3      -2.03864978         1200.563     0.335
   6   3p1/2  1/2   1   3      -2.10026965         6336.769    -0.335
   6   3p3/2  3/2  -2   3      -2.03861502         3606.823     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.158
                                      (S)             0.159
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22271520     -2312162.686    -0.990
   7   1s1/2  1/2  -1   2    -430.22271977      2312162.555     0.990
                                                     -0.131     0.000

   7   2s1/2 -1/2  -1   7     -48.06670634      -209112.401    -0.998
   7   2s1/2  1/2  -1   3     -48.06749457       209108.021     0.998
                                                     -4.380     0.000

   7   2p3/2 -3/2  -2   9     -40.12147953       -35187.191    -0.998
   7   2p3/2 -1/2  -2   3     -40.12168532       -11719.367    -0.333
   7   2p1/2 -1/2   1   5     -40.75548811       -61892.807     0.332
   7   2p3/2  1/2  -2   3     -40.12189124        11738.542     0.332
   7   2p1/2  1/2   1   3     -40.75528673        61874.383    -0.331
   7   2p3/2  3/2  -2   3     -40.12209729        35186.452     0.998
                                                      0.011     0.000

   7   3s1/2 -1/2  -1  11      -4.50409175       -29954.260    -1.000
   7   3s1/2  1/2  -1   3      -4.50593638        29956.173     1.000
                                                      1.914    -0.000

   7   3p3/2 -3/2  -2  14      -2.39631291        -4288.346    -1.000
   7   3p3/2 -1/2  -2   4      -2.39690110        -1402.315    -0.354
   7   3p1/2 -1/2   1   5      -2.47431732        -7596.752     0.354
   7   3p3/2  1/2  -2   3      -2.39749840         1458.649     0.312
   7   3p1/2  1/2   1   3      -2.47371726         7539.984    -0.312
   7   3p3/2  3/2  -2   3      -2.39810525         4288.779     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -2.586
                                      (S)            -2.598
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000168


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362528032
                  INT       -0.0362528032     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000074105
                  INT       -0.0000074105     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000015549
                  INT        0.0000015549     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037347799
                  INT       -0.0037347799     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004634168
                  INT       -0.0004634168     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000004018
                  INT        0.0000004018     RAT   1.0000000000
 IT   3  charge   DNS        0.0111545005
                  INT        0.0111545005     RAT   1.0000000000
 IT   3  spin     DNS       -0.0005672307
                  INT       -0.0005672307     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000098064
                  INT        0.0000098064     RAT   1.0000000000
 IT   4  charge   DNS        0.0115448833
                  INT        0.0115448833     RAT   1.0000000000
 IT   4  spin     DNS       -0.0004295327
                  INT       -0.0004295327     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000006984
                  INT        0.0000006984     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637674948
                  INT       -0.0637674948     RAT   1.0000000000
 IT   5  spin     DNS       -0.0001008029
                  INT       -0.0001008029     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000049371
                  INT       -0.0000049371     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686302822
                  INT       -0.0686302822     RAT   1.0000000000
 IT   6  spin     DNS        0.0000018156
                  INT        0.0000018156     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000207966
                  INT       -0.0000207966     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619946325
                  INT       -0.0619946325     RAT   1.0000000000
 IT   7  spin     DNS        0.0008323290
                  INT        0.0008323290     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001138213
                  INT       -0.0001138213     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200170121
 <SCF>:     TOTDOSEF    25.4205680187  TOTDOSEFX   25.4205680187

 <CHRDNS>:  TOTNOS       9.0200170121  DQ           0.0000170121
 <CHRDNS>:  TOTDOS      25.4205680187  TOTDOSX     25.4205680187


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00001701 els.
 E_F CORRECTION     -0.00000067
 NEW FERMI ENERGY    0.70186207


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0004  -0.0001  -0.00000  0.00000    -0.16 s     -0.00
  p    1.2469   1.5299    0.0060  -0.0001   0.00007 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0078   0.0001  -0.00013 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0017   0.0001  -0.00003  0.00000   -0.00
 sum   3.0174   2.9558    0.0160   0.0001  -0.00009 -0.00000    -0.17 v+c   -0.17
 E_band         1.28329286 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0004  -0.0001  -0.00000  0.00000    -0.42 s      0.27
  p    1.9443   0.6502    0.0039  -0.0002  -0.00003 -0.00001    -0.01 ns    -0.00
  d   16.1421   2.6149   -0.0901  -0.0027   0.00673 -0.00001     0.01 cor    0.27
  f    0.3566   0.0667    0.0016   0.0001  -0.00001  0.00000   -0.00
 sum  18.5482   3.8940   -0.0841  -0.0028   0.00669 -0.00001    -0.42 v+c   -0.16
 E_band         2.24109789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0005  -0.0001  -0.00000  0.00000    -0.63 s      0.59
  p    1.7971   0.7175    0.0048  -0.0002  -0.00002 -0.00000    -0.00 ns    -0.00
  d   13.7329   3.5963   -0.0026  -0.0061   0.00141  0.00009     0.05 cor    0.59
  f    0.3465   0.0635    0.0016   0.0001  -0.00001  0.00000   -0.00
 sum  15.9781   4.9839    0.0042  -0.0063   0.00138  0.00009    -0.59 v+c   -0.00
 E_band         2.88499259 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0005  -0.0001  -0.00000  0.00000    -0.60 s      0.57
  p    1.7423   0.7619    0.0051  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   11.5750   4.5954    0.0380  -0.0066   0.00017  0.00006     0.05 cor    0.57
  f    0.3353   0.0606    0.0016   0.0001  -0.00001  0.00000   -0.00
 sum  13.7536   6.0596    0.0451  -0.0068   0.00015  0.00006    -0.56 v+c    0.01
 E_band         3.50638109 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0013  -0.0000  -0.00000  0.00000    -0.03 s     -0.02
  p    1.3904   0.7388    0.0048  -0.0001  -0.00010  0.00000     0.00 ns     0.00
  d    9.9741   2.5881    0.0485   0.0000  -0.00223 -0.00002    -0.00 cor   -0.02
  f    0.2859   0.0697    0.0006  -0.0000   0.00001 -0.00000    0.00
 sum  11.8359   3.9448    0.0553  -0.0002  -0.00233 -0.00002    -0.04 v+c   -0.06
 E_band         2.14751201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0014  -0.0000  -0.00000  0.00000    -0.13 s      0.16
  p    1.3435   0.7949    0.0050  -0.0002  -0.00010  0.00000     0.00 ns    -0.00
  d   15.7076   3.5845    0.0778  -0.0004  -0.00261 -0.00004    -0.01 cor    0.16
  f    0.2742   0.0666    0.0006  -0.0000   0.00001 -0.00000    0.00
 sum  17.5164   5.0345    0.0848  -0.0006  -0.00271 -0.00004    -0.14 v+c    0.02
 E_band         2.78727402 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0015   0.0002  -0.00000 -0.00000     1.44 s     -2.60
  p    1.3430   0.8247    0.0049   0.0002  -0.00010 -0.00000    -0.01 ns     0.01
  d   22.8756   4.6099    0.1979   0.0271   0.00890 -0.00049    -0.31 cor   -2.59
  f    0.2630   0.0637    0.0006  -0.0000   0.00001 -0.00000   -0.00
 sum  24.6801   6.1145    0.2048   0.0275   0.00880 -0.00049     1.13 v+c   -1.45
 E_band         3.44094116 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4206   9.0200             0.0029           -0.00010
 E_band         4.88218293 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785897928800     
 <SCF>:   QEL    21.893994880512466     
 <SCF>:   QEL    22.983924587049341     
 <SCF>:   QEL    24.059621579108182     
 <SCF>:   QEL    21.944833746507133     
 <SCF>:   QEL    23.034454716202049     
 <SCF>:   QEL    24.114521383244455     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89399  -0.10601   0.00000    1  -0.01075   0.00753
       3   721  23  22.98392  -0.01608  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03445   0.03445   0.00000    2   0.01075  -0.00753
       7   721  24  24.11452   0.11452  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295699

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  5.9158D-05     B =  1.0084D-05
     rms-error for type  2:  V =  1.0237D-04     B =  2.8817D-05
     rms-error for type  3:  V =  1.0293D-04     B =  9.1797D-06
     rms-error for type  4:  V =  3.0434D-05     B =  1.2696D-04
     rms-error for type  5:  V =  3.4415D-05     B =  9.8792D-05
     rms-error for type  6:  V =  3.4720D-05     B =  2.3481D-04
     rms-error for type  7:  V =  1.9209D-04     B =  1.6874D-04
     iter. 110     average:  V =  1.9209D-04     B =  2.3481D-04

     execution time for last iteration        13.241 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 110 ERR 0.192E-03 0.235E-03 EF  0.70186 -0.00000 D  25.421 M   0.0029  -0.0001
     ETOT      -3094.24295699    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386475     2     2    core     -
          Al     1  13   2  s  1/2      -6.750900     2     4    core     -
          Al     1  13   2  p  1/2      -3.993952
          Al     1  13   2  p  3/2      -3.961634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612912     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123174     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679065
          Ti     2  22   2  p  3/2     -31.256062     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361402     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677826
          Ti     2  22   3  p  3/2      -1.629757     6    18    core     -

          V      3  23   1  s  1/2    -392.025168     2     2    core     -
          V      3  23   2  s  1/2     -42.980537     2     4    core     -
          V      3  23   2  p  1/2     -36.104896
          V      3  23   2  p  3/2     -35.584604     6    10    core     -
          V      3  23   3  s  1/2      -3.927907     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010524     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202071     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047910     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736080
          Cr     4  24   2  p  3/2     -40.102492     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652188     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165326     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720898
          Ti     5  22   2  p  3/2     -31.297911     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395249     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709404
          Ti     5  22   3  p  3/2      -1.661110     6    18    core     -

          V      6  23   1  s  1/2    -392.059681     2     2    core     -
          V      6  23   2  s  1/2     -43.015753     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619726     6    10    core     -
          V      6  23   3  s  1/2      -3.957741     2    12    core     -
          V      6  23   3  p  1/2      -2.100252
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222708     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067098     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755384
          Cr     7  24   2  p  3/2     -40.121786     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505014     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474008
          Cr     7  24   3  p  3/2      -2.397209     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647528      -345271.039    -0.997
   1   1s1/2  1/2  -1   2    -109.38647378       345271.040     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090070       -23335.474    -1.000
   1   2s1/2  1/2  -1   2      -6.75089928        23335.472     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96163462        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96163405        -1181.216    -0.333
   1   2p1/2 -1/2   1   5      -3.99395199        -6004.491     0.333
   1   2p3/2  1/2  -2   6      -3.96163349         1181.112     0.333
   1   2p1/2  1/2   1   2      -3.99395255         6004.595    -0.333
   1   2p3/2  3/2  -2   2      -3.96163292         3543.492     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    -355.61291251     -1761355.768    -0.992
   2   1s1/2  1/2  -1   2    -355.61291170      1761355.775     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.12319820      -154130.075    -0.999
   2   2s1/2  1/2  -1   2     -38.12315069       154130.332     0.999
                                                      0.257    -0.000

   2   2p3/2 -3/2  -2  10     -31.25608104       -25846.540    -0.998
   2   2p3/2 -1/2  -2   4     -31.25606842        -8616.167    -0.333
   2   2p1/2 -1/2   1   5     -31.67905852       -45067.645     0.332
   2   2p3/2  1/2  -2   3     -31.25605580         8614.875     0.333
   2   2p1/2  1/2   1   3     -31.67907090        45068.892    -0.332
   2   2p3/2  3/2  -2   2     -31.25604318        25846.584     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36147227       -21216.318    -1.000
   2   3s1/2  1/2  -1   3      -3.36133138        21216.289     1.000
                                                     -0.028     0.000

   2   3p3/2 -3/2  -2  14      -1.62982665        -2965.141    -1.000
   2   3p3/2 -1/2  -2   4      -1.62978000         -990.808    -0.331
   2   3p1/2 -1/2   1   5      -1.67780300        -5182.605     0.330
   2   3p3/2  1/2  -2   3      -1.62973345          985.971     0.336
   2   3p1/2  1/2   1   3      -1.67784962         5187.449    -0.336
   2   3p3/2  3/2  -2   3      -1.62968698         2965.133     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.233
                                      (S)             0.235
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000118

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02516887     -2023733.091    -0.991
   3   1s1/2  1/2  -1   2    -392.02516780      2023733.111     0.991
                                                      0.020    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060269      -180157.528    -0.998
   3   2s1/2  1/2  -1   3     -42.98047048       180158.254     0.998
                                                      0.726    -0.000

   3   2p3/2 -3/2  -2   9     -35.58465577       -30276.035    -0.998
   3   2p3/2 -1/2  -2   3     -35.58462102       -10093.727    -0.333
   3   2p1/2 -1/2   1   5     -36.10487886       -53011.844     0.332
   3   2p3/2  1/2  -2   3     -35.58458627        10090.338     0.333
   3   2p1/2  1/2   1   3     -36.10491288        53015.108    -0.332
   3   2p3/2  3/2  -2   2     -35.58455153        30276.158     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92807865       -25384.428    -1.000
   3   3s1/2  1/2  -1   3      -3.92773454        25384.201     1.000
                                                     -0.226     0.000

   3   3p3/2 -3/2  -2  14      -2.01069200        -3598.317    -1.000
   3   3p3/2 -1/2  -2   4      -2.01057932        -1205.021    -0.328
   3   3p1/2 -1/2   1   5      -2.07187642        -6314.914     0.328
   3   3p3/2  1/2  -2   3      -2.01046705         1193.928     0.338
   3   3p1/2  1/2   1   3      -2.07198902         6326.059    -0.338
   3   3p3/2  3/2  -2   3      -2.01035519         3598.265     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.517
                                      (S)             0.520
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000106

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20207152     -2312158.523    -0.990
   4   1s1/2  1/2  -1   2    -430.20206980      2312158.548     0.990
                                                      0.025    -0.000

   4   2s1/2 -1/2  -1   7     -48.04797873      -209107.978    -0.998
   4   2s1/2  1/2  -1   3     -48.04784137       209108.736     0.998
                                                      0.758    -0.000

   4   2p3/2 -3/2  -2   9     -40.10254575       -35186.266    -0.998
   4   2p3/2 -1/2  -2   3     -40.10250974       -11730.453    -0.332
   4   2p1/2 -1/2   1   5     -40.73606267       -61881.129     0.331
   4   2p3/2  1/2  -2   3     -40.10247374        11727.101     0.333
   4   2p1/2  1/2   1   3     -40.73609788        61884.351    -0.332
   4   2p3/2  3/2  -2   2     -40.10243775        35186.394     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48787413       -29938.396    -1.000
   4   3s1/2  1/2  -1   3      -4.48754926        29938.088     1.000
                                                     -0.309     0.000

   4   3p3/2 -3/2  -2  13      -2.38096839        -4283.999    -1.000
   4   3p3/2 -1/2  -2   4      -2.38086258        -1432.993    -0.330
   4   3p1/2 -1/2   1   5      -2.45745419        -7556.533     0.329
   4   3p3/2  1/2  -2   3      -2.38075706         1423.043     0.337
   4   3p1/2  1/2   1   3      -2.45756016         7566.551    -0.337
   4   3p3/2  3/2  -2   3      -2.38065183         4283.929     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.472
                                      (S)             0.474
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000041

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218869     -1761353.378    -0.992
   5   1s1/2  1/2  -1   2    -355.65218752      1761353.382     0.992
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532199      -154128.527    -0.999
   5   2s1/2  1/2  -1   2     -38.16532945       154128.479     0.999
                                                     -0.047     0.000

   5   2p3/2 -3/2  -2  10     -31.29790785       -25845.779    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790965        -8615.166    -0.333
   5   2p1/2 -1/2   1   5     -31.72089841       -45066.953     0.332
   5   2p3/2  1/2  -2   2     -31.29791145         8615.350     0.333
   5   2p1/2  1/2   1   2     -31.72089665        45066.778    -0.332
   5   2p3/2  3/2  -2   2     -31.29791324        25845.771     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523789       -21263.524    -1.000
   5   3s1/2  1/2  -1   3      -3.39525951        21263.535     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109919        -2976.141    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110614         -991.687    -0.334
   5   3p1/2 -1/2   1   5      -1.70940758        -5204.146     0.333
   5   3p3/2  1/2  -2   3      -1.66111308          992.409     0.333
   5   3p1/2  1/2   1   3      -1.70940061         5203.421    -0.333
   5   3p3/2  3/2  -2   3      -1.66112003         2976.145     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.032
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968117     -2023733.640    -0.991
   6   1s1/2  1/2  -1   1    -392.05968100      2023733.647     0.991
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   7     -43.01577628      -180157.949    -0.998
   6   2s1/2  1/2  -1   2     -43.01572920       180158.211     0.998
                                                      0.262    -0.000

   6   2p3/2 -3/2  -2   9     -35.61974479       -30275.924    -0.998
   6   2p3/2 -1/2  -2   4     -35.61973244       -10092.584    -0.333
   6   2p1/2 -1/2   1   5     -36.14000902       -53012.615     0.332
   6   2p3/2  1/2  -2   3     -35.61972009        10091.380     0.333
   6   2p1/2  1/2   1   3     -36.14002111        53013.775    -0.332
   6   2p3/2  3/2  -2   2     -35.61970774        30275.968     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95780281       -25419.215    -1.000
   6   3s1/2  1/2  -1   3      -3.95768013        25419.127     1.000
                                                     -0.087     0.000

   6   3p3/2 -3/2  -2  14      -2.03872745        -3606.842    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868734        -1204.261    -0.331
   6   3p1/2 -1/2   1   5      -2.10023226        -6333.055     0.331
   6   3p3/2  1/2  -2   3      -2.03864728         1200.305     0.335
   6   3p1/2  1/2   1   3      -2.10027244         6337.029    -0.335
   6   3p3/2  3/2  -2   3      -2.03860728         3606.822     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.182
                                      (S)             0.183
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22270588     -2312162.667    -0.990
   7   1s1/2  1/2  -1   2    -430.22270998      2312162.551     0.990
                                                     -0.116     0.000

   7   2s1/2 -1/2  -1   7     -48.06674985      -209112.133    -0.998
   7   2s1/2  1/2  -1   3     -48.06744707       209108.260     0.998
                                                     -3.874     0.000

   7   2p3/2 -3/2  -2   9     -40.12151235       -35187.145    -0.998
   7   2p3/2 -1/2  -2   3     -40.12169441       -11720.469    -0.333
   7   2p1/2 -1/2   1   5     -40.75547357       -61891.741     0.332
   7   2p3/2  1/2  -2   3     -40.12187656        11737.431     0.332
   7   2p1/2  1/2   1   3     -40.75529543        61875.443    -0.331
   7   2p3/2  3/2  -2   3     -40.12205882        35186.491     0.998
                                                      0.010     0.000

   7   3s1/2 -1/2  -1  11      -4.50419835       -29954.374    -1.000
   7   3s1/2  1/2  -1   3      -4.50582946        29956.069     1.000
                                                      1.695    -0.000

   7   3p3/2 -3/2  -2  14      -2.39641638        -4288.372    -1.000
   7   3p3/2 -1/2  -2   4      -2.39693740        -1405.369    -0.351
   7   3p1/2 -1/2   1   5      -2.47428027        -7593.675     0.351
   7   3p3/2  1/2  -2   3      -2.39746556         1455.177     0.315
   7   3p1/2  1/2   1   3      -2.47374967         7543.483    -0.314
   7   3p3/2  3/2  -2   3      -2.39800117         4288.755     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -2.285
                                      (S)            -2.295
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000149


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362527482
                  INT       -0.0362527482     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000066925
                  INT       -0.0000066925     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013593
                  INT        0.0000013593     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037339923
                  INT       -0.0037339923     RAT   1.0000000000
 IT   2  spin     DNS       -0.0004056498
                  INT       -0.0004056498     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000002931
                  INT        0.0000002931     RAT   1.0000000000
 IT   3  charge   DNS        0.0111556990
                  INT        0.0111556990     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004959108
                  INT       -0.0004959108     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000085854
                  INT        0.0000085854     RAT   1.0000000000
 IT   4  charge   DNS        0.0115463781
                  INT        0.0115463781     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003771179
                  INT       -0.0003771179     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000008126
                  INT        0.0000008126     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637670814
                  INT       -0.0637670814     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000891156
                  INT       -0.0000891156     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000044282
                  INT       -0.0000044282     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686301348
                  INT       -0.0686301348     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000032684
                  INT       -0.0000032684     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000177235
                  INT       -0.0000177235     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619985049
                  INT       -0.0619985049     RAT   1.0000000000
 IT   7  spin     DNS        0.0007296242
                  INT        0.0007296242     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0001001232
                  INT       -0.0001001232     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199978231
 <SCF>:     TOTDOSEF    25.4204781205  TOTDOSEFX   25.4204781205

 <CHRDNS>:  TOTNOS       9.0199978231  DQ          -0.0000021769
 <CHRDNS>:  TOTDOS      25.4204781205  TOTDOSX     25.4204781205


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000218 els.
 E_F CORRECTION      0.00000009
 NEW FERMI ENERGY    0.70186216


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0004  -0.0000  -0.00000  0.00000    -0.14 s     -0.00
  p    1.2469   1.5299    0.0052  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0068   0.0001  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0015   0.0001  -0.00002  0.00000   -0.00
 sum   3.0174   2.9558    0.0140   0.0000  -0.00008 -0.00000    -0.14 v+c   -0.15
 E_band         1.28329277 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0004  -0.0001  -0.00000  0.00000    -0.37 s      0.24
  p    1.9443   0.6502    0.0034  -0.0001  -0.00003 -0.00000    -0.01 ns    -0.00
  d   16.1423   2.6149   -0.0786  -0.0023   0.00591 -0.00000     0.01 cor    0.23
  f    0.3566   0.0667    0.0014   0.0001  -0.00001  0.00000   -0.00
 sum  18.5484   3.8940   -0.0734  -0.0025   0.00588 -0.00001    -0.37 v+c   -0.14
 E_band         2.24110939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0004  -0.0001  -0.00000  0.00000    -0.55 s      0.52
  p    1.7972   0.7175    0.0041  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   13.7330   3.5964   -0.0021  -0.0053   0.00126  0.00008     0.04 cor    0.52
  f    0.3465   0.0635    0.0014   0.0001  -0.00001  0.00000   -0.00
 sum  15.9783   4.9839    0.0039  -0.0055   0.00123  0.00008    -0.52 v+c   -0.00
 E_band         2.88499963 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0004  -0.0001  -0.00000  0.00000    -0.52 s      0.47
  p    1.7423   0.7619    0.0044  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   11.5750   4.5954    0.0326  -0.0055   0.00021  0.00005     0.04 cor    0.47
  f    0.3353   0.0606    0.0014   0.0001  -0.00001  0.00000   -0.00
 sum  13.7536   6.0596    0.0388  -0.0058   0.00020  0.00005    -0.48 v+c   -0.00
 E_band         3.50638563 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0012  -0.0000  -0.00000  0.00000    -0.02 s     -0.03
  p    1.3904   0.7388    0.0042  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    9.9741   2.5881    0.0424   0.0000  -0.00194 -0.00001    -0.00 cor   -0.03
  f    0.2859   0.0697    0.0005  -0.0000   0.00000 -0.00000    0.00
 sum  11.8359   3.9448    0.0483  -0.0001  -0.00202 -0.00002    -0.03 v+c   -0.06
 E_band         2.14751407 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0012  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    1.3435   0.7949    0.0044  -0.0002  -0.00009  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0667  -0.0006  -0.00225 -0.00003    -0.01 cor    0.18
  f    0.2742   0.0666    0.0005  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0728  -0.0008  -0.00234 -0.00003    -0.14 v+c    0.04
 E_band         2.78727543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0013   0.0002  -0.00000 -0.00000     1.27 s     -2.30
  p    1.3430   0.8247    0.0042   0.0002  -0.00009 -0.00000    -0.01 ns     0.01
  d   22.8755   4.6099    0.1740   0.0239   0.00787 -0.00043    -0.27 cor   -2.29
  f    0.2630   0.0637    0.0005  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6800   6.1145    0.1800   0.0243   0.00778 -0.00043     1.00 v+c   -1.29
 E_band         3.44092305 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0025           -0.00009
 E_band         4.88218302 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786013094780     
 <SCF>:   QEL    21.894013578429675     
 <SCF>:   QEL    22.983936411317138     
 <SCF>:   QEL    24.059629119429676     
 <SCF>:   QEL    21.944838200490523     
 <SCF>:   QEL    23.034458238845033     
 <SCF>:   QEL    24.114486349114031     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98394  -0.01606  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01074   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01074  -0.00753
       7   721  24  24.11449   0.11449   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295693

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  3.0525D-05     B =  1.1008D-05
     rms-error for type  2:  V =  7.6561D-05     B =  2.3281D-05
     rms-error for type  3:  V =  5.5679D-05     B =  1.0358D-05
     rms-error for type  4:  V =  4.5786D-05     B =  1.2073D-04
     rms-error for type  5:  V =  9.0734D-05     B =  1.0991D-04
     rms-error for type  6:  V =  8.4602D-05     B =  2.2978D-04
     rms-error for type  7:  V =  2.6275D-04     B =  1.4826D-04
     iter. 111     average:  V =  2.6275D-04     B =  2.2978D-04

     execution time for last iteration        13.246 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 111 ERR 0.263E-03 0.230E-03 EF  0.70186  0.00000 D  25.420 M   0.0025  -0.0001
     ETOT      -3094.24295693    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386474     2     2    core     -
          Al     1  13   2  s  1/2      -6.750900     2     4    core     -
          Al     1  13   2  p  1/2      -3.993952
          Al     1  13   2  p  3/2      -3.961634     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612933     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123182     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679073
          Ti     2  22   2  p  3/2     -31.256071     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361402     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677826
          Ti     2  22   3  p  3/2      -1.629757     6    18    core     -

          V      3  23   1  s  1/2    -392.025192     2     2    core     -
          V      3  23   2  s  1/2     -42.980546     2     4    core     -
          V      3  23   2  p  1/2     -36.104907
          V      3  23   2  p  3/2     -35.584614     6    10    core     -
          V      3  23   3  s  1/2      -3.927907     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010524     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202098     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047919     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736092
          Cr     4  24   2  p  3/2     -40.102503     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652187     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165324     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720896
          Ti     5  22   2  p  3/2     -31.297909     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395248     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709404
          Ti     5  22   3  p  3/2      -1.661109     6    18    core     -

          V      6  23   1  s  1/2    -392.059681     2     2    core     -
          V      6  23   2  s  1/2     -43.015750     2     4    core     -
          V      6  23   2  p  1/2     -36.140013
          V      6  23   2  p  3/2     -35.619724     6    10    core     -
          V      6  23   3  s  1/2      -3.957741     2    12    core     -
          V      6  23   3  p  1/2      -2.100252
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222728     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067103     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755391
          Cr     7  24   2  p  3/2     -40.121792     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505014     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474008
          Cr     7  24   3  p  3/2      -2.397209     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647472      -345271.038    -0.997
   1   1s1/2  1/2  -1   2    -109.38647329       345271.039     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090080       -23335.474    -1.000
   1   2s1/2  1/2  -1   2      -6.75089945        23335.472     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96163466        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96163413        -1181.213    -0.333
   1   2p1/2 -1/2   1   5      -3.99395209        -6004.493     0.333
   1   2p3/2  1/2  -2   6      -3.96163359         1181.115     0.333
   1   2p1/2  1/2   1   2      -3.99395263         6004.592    -0.333
   1   2p3/2  3/2  -2   2      -3.96163306         3543.492     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    -355.61293349     -1761355.787    -0.992
   2   1s1/2  1/2  -1   1    -355.61293273      1761355.794     0.992
                                                      0.007    -0.000

   2   2s1/2 -1/2  -1   8     -38.12320477      -154130.103    -0.999
   2   2s1/2  1/2  -1   2     -38.12315849       154130.353     0.999
                                                      0.250    -0.000

   2   2p3/2 -3/2  -2  10     -31.25608923       -25846.547    -0.998
   2   2p3/2 -1/2  -2   4     -31.25607693        -8616.152    -0.333
   2   2p1/2 -1/2   1   5     -31.67906746       -45067.671     0.332
   2   2p3/2  1/2  -2   3     -31.25606464         8614.894     0.333
   2   2p1/2  1/2   1   3     -31.67907952        45068.886    -0.332
   2   2p3/2  3/2  -2   2     -31.25605235        25846.589     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36147019       -21216.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36133293        21216.295     1.000
                                                     -0.028     0.000

   2   3p3/2 -3/2  -2  14      -1.62982455        -2965.142    -1.000
   2   3p3/2 -1/2  -2   4      -1.62977911         -990.745    -0.331
   2   3p1/2 -1/2   1   5      -1.67780332        -5182.670     0.331
   2   3p3/2  1/2  -2   3      -1.62973375          986.033     0.336
   2   3p1/2  1/2   1   3      -1.67784873         5187.389    -0.336
   2   3p3/2  3/2  -2   3      -1.62968848         2965.134     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.227
                                      (S)             0.229
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000115

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02519220     -2023733.112    -0.991
   3   1s1/2  1/2  -1   2    -392.02519118      2023733.131     0.991
                                                      0.019    -0.000

   3   2s1/2 -1/2  -1   7     -42.98061025      -180157.564    -0.998
   3   2s1/2  1/2  -1   3     -42.98048082       180158.275     0.998
                                                      0.711    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466523       -30276.043    -0.998
   3   2p3/2 -1/2  -2   3     -35.58463121       -10093.693    -0.333
   3   2p1/2 -1/2   1   5     -36.10488990       -53011.889     0.332
   3   2p3/2  1/2  -2   3     -35.58459720        10090.376     0.333
   3   2p1/2  1/2   1   3     -36.10492321        53015.085    -0.332
   3   2p3/2  3/2  -2   2     -35.58456319        30276.163     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92807519       -25384.434    -1.000
   3   3s1/2  1/2  -1   3      -3.92773831        25384.212     1.000
                                                     -0.222     0.000

   3   3p3/2 -3/2  -2  14      -2.01068854        -3598.319    -1.000
   3   3p3/2 -1/2  -2   4      -2.01057823        -1204.903    -0.328
   3   3p1/2 -1/2   1   5      -2.07187769        -6315.036     0.328
   3   3p3/2  1/2  -2   3      -2.01046833         1194.044     0.338
   3   3p1/2  1/2   1   3      -2.07198793         6325.947    -0.338
   3   3p3/2  3/2  -2   3      -2.01035881         3598.267     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.506
                                      (S)             0.509
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000104

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20209896     -2312158.552    -0.990
   4   1s1/2  1/2  -1   2    -430.20209729      2312158.576     0.990
                                                      0.024    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798686      -209108.019    -0.998
   4   2s1/2  1/2  -1   3     -48.04785185       209108.765     0.998
                                                      0.745    -0.000

   4   2p3/2 -3/2  -2   9     -40.10255614       -35186.275    -0.998
   4   2p3/2 -1/2  -2   3     -40.10252076       -11730.427    -0.332
   4   2p1/2 -1/2   1   5     -40.73607447       -61881.171     0.331
   4   2p3/2  1/2  -2   3     -40.10248538        11727.133     0.333
   4   2p1/2  1/2   1   3     -40.73610907        61884.338    -0.332
   4   2p3/2  3/2  -2   2     -40.10245001        35186.401     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48787145       -29938.401    -1.000
   4   3s1/2  1/2  -1   3      -4.48755221        29938.097     1.000
                                                     -0.304     0.000

   4   3p3/2 -3/2  -2  13      -2.38096578        -4284.000    -1.000
   4   3p3/2 -1/2  -2   4      -2.38086181        -1432.906    -0.330
   4   3p1/2 -1/2   1   5      -2.45745527        -7556.623     0.329
   4   3p3/2  1/2  -2   3      -2.38075813         1423.129     0.337
   4   3p1/2  1/2   1   3      -2.45755940         7566.468    -0.337
   4   3p3/2  3/2  -2   3      -2.38065473         4283.931     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.463
                                      (S)             0.466
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000040

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218792     -1761353.380    -0.992
   5   1s1/2  1/2  -1   2    -355.65218678      1761353.384     0.992
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1   8     -38.16532009      -154128.527    -0.999
   5   2s1/2  1/2  -1   2     -38.16532796       154128.478     0.999
                                                     -0.049     0.000

   5   2p3/2 -3/2  -2  10     -31.29790603       -25845.779    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790794        -8615.161    -0.333
   5   2p1/2 -1/2   1   5     -31.72089682       -45066.959     0.332
   5   2p3/2  1/2  -2   7     -31.29790986         8615.356     0.333
   5   2p1/2  1/2   1   2     -31.72089496        45066.772    -0.332
   5   2p3/2  3/2  -2   2     -31.29791177        25845.771     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523695       -21263.521    -1.000
   5   3s1/2  1/2  -1   3      -3.39525983        21263.532     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109829        -2976.141    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110566         -991.665    -0.334
   5   3p1/2 -1/2   1   5      -1.70940751        -5204.167     0.333
   5   3p3/2  1/2  -2   3      -1.66111303          992.430     0.333
   5   3p1/2  1/2   1   3      -1.70940012         5203.398    -0.333
   5   3p3/2  3/2  -2   3      -1.66112040         2976.145     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.034
                                      (S)            -0.034
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000005

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968080     -2023733.644    -0.991
   6   1s1/2  1/2  -1   1    -392.05968065      2023733.651     0.991
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   7     -43.01577410      -180157.950    -0.998
   6   2s1/2  1/2  -1   2     -43.01572690       180158.213     0.998
                                                      0.263    -0.000

   6   2p3/2 -3/2  -2   9     -35.61974273       -30275.924    -0.998
   6   2p3/2 -1/2  -2   4     -35.61973035       -10092.586    -0.333
   6   2p1/2 -1/2   1   5     -36.14000690       -53012.614     0.332
   6   2p3/2  1/2  -2   3     -35.61971797        10091.378     0.333
   6   2p1/2  1/2   1   3     -36.14001902        53013.777    -0.332
   6   2p3/2  3/2  -2   2     -35.61970559        30275.968     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95780249       -25419.210    -1.000
   6   3s1/2  1/2  -1   3      -3.95767950        25419.122     1.000
                                                     -0.088     0.000

   6   3p3/2 -3/2  -2  14      -2.03872722        -3606.841    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868701        -1204.265    -0.331
   6   3p1/2 -1/2   1   5      -2.10023183        -6333.048     0.331
   6   3p3/2  1/2  -2   3      -2.03864686         1200.300     0.335
   6   3p1/2  1/2   1   3      -2.10027210         6337.032    -0.335
   6   3p3/2  3/2  -2   3      -2.03860677         3606.821     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.182
                                      (S)             0.183
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22272612     -2312162.689    -0.990
   7   1s1/2  1/2  -1   2    -430.22273012      2312162.576     0.990
                                                     -0.113     0.000

   7   2s1/2 -1/2  -1   7     -48.06676426      -209112.109    -0.998
   7   2s1/2  1/2  -1   3     -48.06744258       209108.340     0.998
                                                     -3.769     0.000

   7   2p3/2 -3/2  -2   9     -40.12152638       -35187.143    -0.998
   7   2p3/2 -1/2  -2   3     -40.12170350       -11720.701    -0.333
   7   2p1/2 -1/2   1   5     -40.75547790       -61891.532     0.332
   7   2p3/2  1/2  -2   3     -40.12188072        11737.203     0.332
   7   2p1/2  1/2   1   3     -40.75530459        61875.676    -0.331
   7   2p3/2  3/2  -2   3     -40.12205803        35186.506     0.998
                                                      0.010     0.000

   7   3s1/2 -1/2  -1  11      -4.50422051       -29954.394    -1.000
   7   3s1/2  1/2  -1   3      -4.50580739        29956.042     1.000
                                                      1.649    -0.000

   7   3p3/2 -3/2  -2  14      -2.39643810        -4288.376    -1.000
   7   3p3/2 -1/2  -2   4      -2.39694518        -1406.004    -0.351
   7   3p1/2 -1/2   1   5      -2.47427291        -7593.034     0.351
   7   3p3/2  1/2  -2   3      -2.39745902         1454.461     0.315
   7   3p1/2  1/2   1   3      -2.47375669         7544.203    -0.315
   7   3p3/2  3/2  -2   3      -2.39797992         4288.749     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -2.223
                                      (S)            -2.233
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000145


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362527431
                  INT       -0.0362527431     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000063637
                  INT       -0.0000063637     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000013201
                  INT        0.0000013201     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037344909
                  INT       -0.0037344909     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003947633
                  INT       -0.0003947633     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003432
                  INT        0.0000003432     RAT   1.0000000000
 IT   3  charge   DNS        0.0111554816
                  INT        0.0111554816     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004821984
                  INT       -0.0004821984     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000083667
                  INT        0.0000083667     RAT   1.0000000000
 IT   4  charge   DNS        0.0115463258
                  INT        0.0115463258     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003661164
                  INT       -0.0003661164     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007731
                  INT        0.0000007731     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637670577
                  INT       -0.0637670577     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000860662
                  INT       -0.0000860662     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000043093
                  INT       -0.0000043093     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686300047
                  INT       -0.0686300047     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000024859
                  INT       -0.0000024859     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000171707
                  INT       -0.0000171707     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619983733
                  INT       -0.0619983733     RAT   1.0000000000
 IT   7  spin     DNS        0.0007112987
                  INT        0.0007112987     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000973614
                  INT       -0.0000973614     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199950807
 <SCF>:     TOTDOSEF    25.4205456317  TOTDOSEFX   25.4205456317

 <CHRDNS>:  TOTNOS       9.0199950807  DQ          -0.0000049193
 <CHRDNS>:  TOTDOS      25.4205456317  TOTDOSX     25.4205456317


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000492 els.
 E_F CORRECTION      0.00000019
 NEW FERMI ENERGY    0.70186235


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0004  -0.0000  -0.00000  0.00000    -0.14 s     -0.00
  p    1.2469   1.5299    0.0051  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0066   0.0001  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0015   0.0001  -0.00002  0.00000   -0.00
 sum   3.0174   2.9558    0.0136   0.0000  -0.00008 -0.00000    -0.14 v+c   -0.14
 E_band         1.28329313 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0004  -0.0001  -0.00000  0.00000    -0.36 s      0.23
  p    1.9443   0.6502    0.0033  -0.0001  -0.00003 -0.00000    -0.00 ns    -0.00
  d   16.1423   2.6149   -0.0763  -0.0023   0.00574 -0.00000     0.01 cor    0.23
  f    0.3566   0.0667    0.0014   0.0001  -0.00001  0.00000   -0.00
 sum  18.5484   3.8940   -0.0713  -0.0024   0.00571 -0.00001    -0.36 v+c   -0.13
 E_band         2.24110543 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0004  -0.0001  -0.00000  0.00000    -0.54 s      0.51
  p    1.7972   0.7175    0.0041  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   13.7331   3.5963   -0.0018  -0.0052   0.00121  0.00008     0.04 cor    0.51
  f    0.3465   0.0635    0.0014   0.0001  -0.00001  0.00000   -0.00
 sum  15.9783   4.9839    0.0040  -0.0054   0.00118  0.00008    -0.50 v+c    0.00
 E_band         2.88499664 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0004  -0.0001  -0.00000  0.00000    -0.50 s      0.47
  p    1.7423   0.7619    0.0043  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   11.5751   4.5954    0.0319  -0.0054   0.00020  0.00005     0.04 cor    0.46
  f    0.3353   0.0606    0.0013   0.0001  -0.00001  0.00000   -0.00
 sum  13.7537   6.0596    0.0379  -0.0056   0.00018  0.00005    -0.46 v+c   -0.00
 E_band         3.50638393 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0011  -0.0000  -0.00000  0.00000    -0.02 s     -0.03
  p    1.3904   0.7388    0.0041  -0.0001  -0.00009  0.00000     0.00 ns     0.00
  d    9.9741   2.5881    0.0413   0.0001  -0.00189 -0.00001    -0.00 cor   -0.03
  f    0.2859   0.0697    0.0005  -0.0000   0.00000 -0.00000    0.00
 sum  11.8359   3.9448    0.0471  -0.0001  -0.00197 -0.00001    -0.02 v+c   -0.06
 E_band         2.14751384 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0012  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    1.3435   0.7949    0.0043  -0.0001  -0.00009  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0648  -0.0006  -0.00218 -0.00002    -0.01 cor    0.18
  f    0.2742   0.0666    0.0005  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0707  -0.0009  -0.00227 -0.00002    -0.14 v+c    0.04
 E_band         2.78727592 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0012   0.0002  -0.00000 -0.00000     1.24 s     -2.23
  p    1.3430   0.8247    0.0041   0.0002  -0.00008 -0.00000    -0.01 ns     0.01
  d   22.8755   4.6099    0.1692   0.0232   0.00766 -0.00042    -0.26 cor   -2.22
  f    0.2630   0.0637    0.0005  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6801   6.1145    0.1750   0.0236   0.00758 -0.00042     0.97 v+c   -1.25
 E_band         3.44093303 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0024           -0.00008
 E_band         4.88218438 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785647462367     
 <SCF>:   QEL    21.894006121047379     
 <SCF>:   QEL    22.983929977910524     
 <SCF>:   QEL    24.059624850213286     
 <SCF>:   QEL    21.944836227506311     
 <SCF>:   QEL    23.034457430065398     
 <SCF>:   QEL    24.114503670688940     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295691

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  3.9225D-05     B =  1.1641D-05
     rms-error for type  2:  V =  2.7460D-05     B =  2.2992D-05
     rms-error for type  3:  V =  7.2091D-05     B =  9.1296D-06
     rms-error for type  4:  V =  2.9136D-05     B =  1.1572D-04
     rms-error for type  5:  V =  3.3771D-05     B =  1.1160D-04
     rms-error for type  6:  V =  4.5265D-05     B =  2.2808D-04
     rms-error for type  7:  V =  1.0161D-04     B =  1.4542D-04
     iter. 112     average:  V =  1.0161D-04     B =  2.2808D-04

     execution time for last iteration        13.231 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 112 ERR 0.102E-03 0.228E-03 EF  0.70186  0.00000 D  25.421 M   0.0024  -0.0001
     ETOT      -3094.24295691    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386474     2     2    core     -
          Al     1  13   2  s  1/2      -6.750901     2     4    core     -
          Al     1  13   2  p  1/2      -3.993953
          Al     1  13   2  p  3/2      -3.961635     6    10    core     -

          Ti     2  22   1  s  1/2    -355.612955     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123189     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679083
          Ti     2  22   2  p  3/2     -31.256080     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677826
          Ti     2  22   3  p  3/2      -1.629756     6    18    core     -

          V      3  23   1  s  1/2    -392.025215     2     2    core     -
          V      3  23   2  s  1/2     -42.980554     2     4    core     -
          V      3  23   2  p  1/2     -36.104917
          V      3  23   2  p  3/2     -35.584624     6    10    core     -
          V      3  23   3  s  1/2      -3.927907     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010524     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202128     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047929     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736104
          Cr     4  24   2  p  3/2     -40.102515     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380810     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652187     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165322     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720894
          Ti     5  22   2  p  3/2     -31.297907     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395248     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709403
          Ti     5  22   3  p  3/2      -1.661109     6    18    core     -

          V      6  23   1  s  1/2    -392.059682     2     2    core     -
          V      6  23   2  s  1/2     -43.015748     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222753     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067110     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755400
          Cr     7  24   2  p  3/2     -40.121801     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505014     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474008
          Cr     7  24   3  p  3/2      -2.397209     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647446      -345271.038    -0.997
   1   1s1/2  1/2  -1   2    -109.38647310       345271.039     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090150       -23335.475    -1.000
   1   2s1/2  1/2  -1   2      -6.75090022        23335.473     1.000
                                                     -0.002     0.000

   1   2p3/2 -3/2  -2  18      -3.96163529        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96163478        -1181.211    -0.333
   1   2p1/2 -1/2   1   6      -3.99395277        -6004.496     0.333
   1   2p3/2  1/2  -2   6      -3.96163427         1181.117     0.333
   1   2p1/2  1/2   1   2      -3.99395328         6004.590    -0.333
   1   2p3/2  3/2  -2   2      -3.96163376         3543.492     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    -355.61295559     -1761355.808    -0.992
   2   1s1/2  1/2  -1   1    -355.61295487      1761355.814     0.992
                                                      0.006    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321119      -154130.135    -0.999
   2   2s1/2  1/2  -1   2     -38.12316697       154130.374     0.999
                                                      0.239    -0.000

   2   2p3/2 -3/2  -2  10     -31.25609743       -25846.554    -0.998
   2   2p3/2 -1/2  -2   4     -31.25608569        -8616.126    -0.333
   2   2p1/2 -1/2   1   5     -31.67907688       -45067.709     0.332
   2   2p3/2  1/2  -2   3     -31.25607395         8614.924     0.333
   2   2p1/2  1/2   1   3     -31.67908840        45068.870    -0.332
   2   2p3/2  3/2  -2   2     -31.25606220        25846.594     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36146704       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36133590        21216.300     1.000
                                                     -0.027     0.000

   2   3p3/2 -3/2  -2  14      -1.62982141        -2965.143    -1.000
   2   3p3/2 -1/2  -2   4      -1.62977800         -990.640    -0.331
   2   3p1/2 -1/2   1   5      -1.67780424        -5182.778     0.331
   2   3p3/2  1/2  -2   3      -1.62973467          986.137     0.336
   2   3p1/2  1/2   1   3      -1.67784763         5187.286    -0.335
   2   3p3/2  3/2  -2   3      -1.62969142         2965.135     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.217
                                      (S)             0.219
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000110

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02521570     -2023733.134    -0.991
   3   1s1/2  1/2  -1   2    -392.02521473      2023733.152     0.991
                                                      0.018    -0.000

   3   2s1/2 -1/2  -1   7     -42.98061601      -180157.607    -0.998
   3   2s1/2  1/2  -1   3     -42.98049187       180158.289     0.998
                                                      0.682    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467323       -30276.052    -0.998
   3   2p3/2 -1/2  -2   3     -35.58464060       -10093.628    -0.333
   3   2p1/2 -1/2   1   5     -36.10490080       -53011.967     0.332
   3   2p3/2  1/2  -2   3     -35.58460798        10090.446     0.333
   3   2p1/2  1/2   1   3     -36.10493274        53015.031    -0.332
   3   2p3/2  3/2  -2   2     -35.58457537        30276.167     0.998
                                                     -0.002    -0.000

   3   3s1/2 -1/2  -1  10      -3.92806825       -25384.436    -1.000
   3   3s1/2  1/2  -1   3      -3.92774518        25384.223     1.000
                                                     -0.213     0.000

   3   3p3/2 -3/2  -2  14      -2.01068172        -3598.319    -1.000
   3   3p3/2 -1/2  -2   4      -2.01057595        -1204.677    -0.329
   3   3p1/2 -1/2   1   5      -2.07187989        -6315.266     0.328
   3   3p3/2  1/2  -2   3      -2.01047056         1194.263     0.338
   3   3p1/2  1/2   1   3      -2.07198560         6325.728    -0.338
   3   3p3/2  3/2  -2   3      -2.01036552         3598.269     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.485
                                      (S)             0.488
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000099

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20212851     -2312158.584    -0.990
   4   1s1/2  1/2  -1   2    -430.20212692      2312158.607     0.990
                                                      0.023    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799304      -209108.075    -0.998
   4   2s1/2  1/2  -1   3     -48.04786436       209108.785     0.998
                                                      0.710    -0.000

   4   2p3/2 -3/2  -2   9     -40.10256524       -35186.287    -0.998
   4   2p3/2 -1/2  -2   3     -40.10253152       -11730.353    -0.333
   4   2p1/2 -1/2   1   5     -40.73608705       -61881.261     0.331
   4   2p3/2  1/2  -2   3     -40.10249780        11727.213     0.333
   4   2p1/2  1/2   1   3     -40.73612004        61884.279    -0.332
   4   2p3/2  3/2  -2   2     -40.10246408        35186.407     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48786401       -29938.399    -1.000
   4   3s1/2  1/2  -1   3      -4.48755973        29938.110     1.000
                                                     -0.290     0.000

   4   3p3/2 -3/2  -2  13      -2.38095856        -4283.999    -1.000
   4   3p3/2 -1/2  -2   4      -2.38085948        -1432.674    -0.330
   4   3p1/2 -1/2   1   5      -2.45745778        -7556.858     0.330
   4   3p3/2  1/2  -2   3      -2.38076066         1423.356     0.337
   4   3p1/2  1/2   1   3      -2.45755703         7566.242    -0.336
   4   3p3/2  3/2  -2   3      -2.38066209         4283.934     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.442
                                      (S)             0.444
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000039

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218712     -1761353.384    -0.992
   5   1s1/2  1/2  -1   2    -355.65218600      1761353.388     0.992
                                                      0.004    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531750      -154128.529    -0.999
   5   2s1/2  1/2  -1   2     -38.16532562       154128.478     0.999
                                                     -0.051     0.000

   5   2p3/2 -3/2  -2  10     -31.29790357       -25845.780    -0.998
   5   2p3/2 -1/2  -2   3     -31.29790555        -8615.157    -0.333
   5   2p1/2 -1/2   1   5     -31.72089450       -45066.963     0.332
   5   2p3/2  1/2  -2   7     -31.29790753         8615.360     0.333
   5   2p1/2  1/2   1   2     -31.72089257        45066.770    -0.332
   5   2p3/2  3/2  -2   2     -31.29790951        25845.771     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523600       -21263.517    -1.000
   5   3s1/2  1/2  -1   3      -3.39525965        21263.528     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109742        -2976.140    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110505         -991.651    -0.334
   5   3p1/2 -1/2   1   5      -1.70940716        -5204.179     0.334
   5   3p3/2  1/2  -2   3      -1.66111268          992.444     0.333
   5   3p1/2  1/2   1   3      -1.70939950         5203.383    -0.333
   5   3p3/2  3/2  -2   3      -1.66112032         2976.144     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.035
                                      (S)            -0.036
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000006

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968169     -2023733.650    -0.991
   6   1s1/2  1/2  -1   1    -392.05968156      2023733.657     0.991
                                                      0.008    -0.000

   6   2s1/2 -1/2  -1   7     -43.01577200      -180157.952    -0.998
   6   2s1/2  1/2  -1   2     -43.01572444       180158.217     0.998
                                                      0.265    -0.000

   6   2p3/2 -3/2  -2   9     -35.61974086       -30275.925    -0.998
   6   2p3/2 -1/2  -2   4     -35.61972839       -10092.591    -0.333
   6   2p1/2 -1/2   1   5     -36.14000487       -53012.612     0.332
   6   2p3/2  1/2  -2   3     -35.61971591        10091.374     0.333
   6   2p1/2  1/2   1   3     -36.14001708        53013.783    -0.332
   6   2p3/2  3/2  -2   2     -35.61970344        30275.970     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95780235       -25419.205    -1.000
   6   3s1/2  1/2  -1   3      -3.95767847        25419.116     1.000
                                                     -0.089     0.000

   6   3p3/2 -3/2  -2  14      -2.03872719        -3606.840    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868669        -1204.279    -0.331
   6   3p1/2 -1/2   1   5      -2.10023120        -6333.032     0.331
   6   3p3/2  1/2  -2   3      -2.03864625         1200.286     0.335
   6   3p1/2  1/2   1   3      -2.10027177         6337.045    -0.335
   6   3p3/2  3/2  -2   3      -2.03860587         3606.820     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.184
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22275148     -2312162.716    -0.990
   7   1s1/2  1/2  -1   2    -430.22275531      2312162.607     0.990
                                                     -0.108     0.000

   7   2s1/2 -1/2  -1   7     -48.06678542      -209112.064    -0.998
   7   2s1/2  1/2  -1   3     -48.06743503       209108.455     0.998
                                                     -3.609     0.000

   7   2p3/2 -3/2  -2   9     -40.12154648       -35187.138    -0.998
   7   2p3/2 -1/2  -2   3     -40.12171610       -11721.052    -0.333
   7   2p1/2 -1/2   1   5     -40.75548324       -61891.212     0.332
   7   2p3/2  1/2  -2   3     -40.12188582        11736.856     0.332
   7   2p1/2  1/2   1   3     -40.75531727        61876.027    -0.331
   7   2p3/2  3/2  -2   3     -40.12205562        35186.528     0.998
                                                      0.009     0.000

   7   3s1/2 -1/2  -1  11      -4.50425384       -29954.427    -1.000
   7   3s1/2  1/2  -1   3      -4.50577355        29956.006     1.000
                                                      1.579    -0.000

   7   3p3/2 -3/2  -2  14      -2.39647062        -4288.384    -1.000
   7   3p3/2 -1/2  -2   4      -2.39695652        -1406.970    -0.350
   7   3p1/2 -1/2   1   5      -2.47426131        -7592.059     0.350
   7   3p3/2  1/2  -2   3      -2.39744862         1453.376     0.316
   7   3p1/2  1/2   1   3      -2.47376693         7545.295    -0.316
   7   3p3/2  3/2  -2   3      -2.39794719         4288.741     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -2.129
                                      (S)            -2.138
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000139


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362527700
                  INT       -0.0362527700     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000060355
                  INT       -0.0000060355     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000012608
                  INT        0.0000012608     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037345797
                  INT       -0.0037345797     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003774367
                  INT       -0.0003774367     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003438
                  INT        0.0000003438     RAT   1.0000000000
 IT   3  charge   DNS        0.0111555192
                  INT        0.0111555192     RAT   1.0000000000
 IT   3  spin     DNS       -0.0004607812
                  INT       -0.0004607812     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000080057
                  INT        0.0000080057     RAT   1.0000000000
 IT   4  charge   DNS        0.0115464589
                  INT        0.0115464589     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003497788
                  INT       -0.0003497788     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007578
                  INT        0.0000007578     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637670307
                  INT       -0.0637670307     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000820797
                  INT       -0.0000820797     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000041372
                  INT       -0.0000041372     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686299873
                  INT       -0.0686299873     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000027366
                  INT       -0.0000027366     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000163087
                  INT       -0.0000163087     RAT   1.0000000000
 IT   7  charge   DNS       -0.0619991182
                  INT       -0.0619991182     RAT   1.0000000000
 IT   7  spin     DNS        0.0006810058
                  INT        0.0006810058     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000931395
                  INT       -0.0000931395     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199910170
 <SCF>:     TOTDOSEF    25.4205358178  TOTDOSEFX   25.4205358178

 <CHRDNS>:  TOTNOS       9.0199910170  DQ          -0.0000089830
 <CHRDNS>:  TOTDOS      25.4205358178  TOTDOSX     25.4205358178


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000898 els.
 E_F CORRECTION      0.00000035
 NEW FERMI ENERGY    0.70186270


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0003  -0.0000  -0.00000  0.00000    -0.13 s     -0.00
  p    1.2469   1.5299    0.0049  -0.0001   0.00006 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0063   0.0001  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0014   0.0001  -0.00002  0.00000   -0.00
 sum   3.0174   2.9558    0.0130   0.0000  -0.00008 -0.00000    -0.13 v+c   -0.13
 E_band         1.28329387 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0004  -0.0001  -0.00000  0.00000    -0.34 s      0.22
  p    1.9443   0.6502    0.0032  -0.0001  -0.00002 -0.00000    -0.00 ns    -0.00
  d   16.1423   2.6149   -0.0729  -0.0022   0.00549 -0.00000     0.01 cor    0.22
  f    0.3566   0.0667    0.0013   0.0001  -0.00001  0.00000   -0.00
 sum  18.5484   3.8940   -0.0680  -0.0023   0.00546 -0.00001    -0.34 v+c   -0.12
 E_band         2.24110665 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0004  -0.0001  -0.00000  0.00000    -0.52 s      0.49
  p    1.7972   0.7175    0.0039  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   13.7331   3.5963   -0.0016  -0.0050   0.00115  0.00008     0.04 cor    0.48
  f    0.3465   0.0635    0.0013   0.0001  -0.00001  0.00000   -0.00
 sum  15.9784   4.9839    0.0039  -0.0052   0.00113  0.00007    -0.48 v+c    0.00
 E_band         2.88499716 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0004  -0.0001  -0.00000  0.00000    -0.48 s      0.44
  p    1.7423   0.7619    0.0041  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   11.5751   4.5954    0.0305  -0.0052   0.00019  0.00005     0.04 cor    0.44
  f    0.3353   0.0606    0.0013   0.0001  -0.00001  0.00000   -0.00
 sum  13.7537   6.0596    0.0362  -0.0054   0.00018  0.00005    -0.44 v+c   -0.00
 E_band         3.50638486 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0011  -0.0000  -0.00000  0.00000    -0.02 s     -0.04
  p    1.3904   0.7388    0.0039  -0.0001  -0.00008  0.00000     0.00 ns     0.00
  d    9.9741   2.5881    0.0396   0.0001  -0.00180 -0.00001    -0.00 cor   -0.04
  f    0.2859   0.0697    0.0005  -0.0000   0.00000 -0.00000    0.00
 sum  11.8359   3.9448    0.0450  -0.0001  -0.00188 -0.00001    -0.02 v+c   -0.05
 E_band         2.14751481 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0011  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    1.3435   0.7949    0.0041  -0.0001  -0.00008  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0617  -0.0007  -0.00208 -0.00002    -0.00 cor    0.18
  f    0.2742   0.0666    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0673  -0.0009  -0.00216 -0.00002    -0.14 v+c    0.04
 E_band         2.78727749 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0012   0.0002  -0.00000 -0.00000     1.19 s     -2.14
  p    1.3430   0.8247    0.0040   0.0002  -0.00008 -0.00000    -0.01 ns     0.01
  d   22.8755   4.6099    0.1618   0.0222   0.00734 -0.00040    -0.25 cor   -2.13
  f    0.2630   0.0637    0.0005  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6801   6.1145    0.1674   0.0226   0.00727 -0.00040     0.93 v+c   -1.20
 E_band         3.44093541 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0023           -0.00008
 E_band         4.88218661 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785494962154     
 <SCF>:   QEL    21.894006531826609     
 <SCF>:   QEL    22.983928727512701     
 <SCF>:   QEL    24.059624034057176     
 <SCF>:   QEL    21.944835920910339     
 <SCF>:   QEL    23.034457863117165     
 <SCF>:   QEL    24.114506109047095     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295689

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  3.7632D-05     B =  1.1682D-05
     rms-error for type  2:  V =  2.7138D-05     B =  2.1067D-05
     rms-error for type  3:  V =  7.7169D-05     B =  8.8834D-06
     rms-error for type  4:  V =  2.2645D-05     B =  1.1125D-04
     rms-error for type  5:  V =  2.1771D-05     B =  1.1213D-04
     rms-error for type  6:  V =  4.1437D-05     B =  2.2422D-04
     rms-error for type  7:  V =  8.3950D-05     B =  1.3911D-04
     iter. 113     average:  V =  8.3950D-05     B =  2.2422D-04

     execution time for last iteration        13.229 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 113 ERR 0.839E-04 0.224E-03 EF  0.70186  0.00000 D  25.421 M   0.0023  -0.0001
     ETOT      -3094.24295689    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386474     2     2    core     -
          Al     1  13   2  s  1/2      -6.750904     2     4    core     -
          Al     1  13   2  p  1/2      -3.993956
          Al     1  13   2  p  3/2      -3.961637     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613020     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123210     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679109
          Ti     2  22   2  p  3/2     -31.256106     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629756     6    18    core     -

          V      3  23   1  s  1/2    -392.025284     2     2    core     -
          V      3  23   2  s  1/2     -42.980578     2     4    core     -
          V      3  23   2  p  1/2     -36.104946
          V      3  23   2  p  3/2     -35.584653     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202216     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047956     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736138
          Cr     4  24   2  p  3/2     -40.102549     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380811     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652185     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165314     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720886
          Ti     5  22   2  p  3/2     -31.297899     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395246     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059686     2     2    core     -
          V      6  23   2  s  1/2     -43.015742     2     4    core     -
          V      6  23   2  p  1/2     -36.140006
          V      6  23   2  p  3/2     -35.619717     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222833     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067133     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755430
          Cr     7  24   2  p  3/2     -40.121830     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505013     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474008
          Cr     7  24   3  p  3/2      -2.397209     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647427      -345271.036    -0.997
   1   1s1/2  1/2  -1   2    -109.38647312       345271.036     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090449       -23335.477    -1.000
   1   2s1/2  1/2  -1   2      -6.75090342        23335.475     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96163801        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96163759        -1181.203    -0.333
   1   2p1/2 -1/2   1   6      -3.99395566        -6004.504     0.333
   1   2p3/2  1/2  -2   6      -3.96163716         1181.125     0.333
   1   2p1/2  1/2   1   2      -3.99395609         6004.582    -0.333
   1   2p3/2  3/2  -2   2      -3.96163674         3543.492     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    -355.61302015     -1761355.868    -0.992
   2   1s1/2  1/2  -1   1    -355.61301955      1761355.873     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322939      -154130.228    -0.999
   2   2s1/2  1/2  -1   2     -38.12319139       154130.434     0.999
                                                      0.205    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612092       -25846.575    -0.998
   2   2p3/2 -1/2  -2   4     -31.25611083        -8616.047    -0.333
   2   2p1/2 -1/2   1   5     -31.67910399       -45067.822     0.332
   2   2p3/2  1/2  -2   3     -31.25610074         8615.014     0.333
   2   2p1/2  1/2   1   3     -31.67911388        45068.820    -0.332
   2   2p3/2  3/2  -2   2     -31.25609065        25846.609     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36145733       -21216.338    -1.000
   2   3s1/2  1/2  -1   3      -3.36134463        21216.315     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.62981178        -2965.145    -1.000
   2   3p3/2 -1/2  -2   4      -1.62977449         -990.321    -0.331
   2   3p1/2 -1/2   1   5      -1.67780683        -5183.101     0.331
   2   3p3/2  1/2  -2   3      -1.62973725          986.453     0.335
   2   3p1/2  1/2   1   3      -1.67784411         5186.975    -0.335
   2   3p3/2  3/2  -2   3      -1.62970008         2965.138     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:  0.00000094

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02528394     -2023733.200    -0.991
   3   1s1/2  1/2  -1   1    -392.02528313      2023733.215     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.98063183      -180157.735    -0.998
   3   2s1/2  1/2  -1   3     -42.98052368       180158.330     0.998
                                                      0.595    -0.000

   3   2p3/2 -3/2  -2   9     -35.58469567       -30276.079    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466725       -10093.429    -0.333
   3   2p1/2 -1/2   1   5     -36.10493198       -53012.198     0.332
   3   2p3/2  1/2  -2   3     -35.58463883        10090.658     0.333
   3   2p1/2  1/2   1   3     -36.10495981        53014.868    -0.332
   3   2p3/2  3/2  -2   2     -35.58461042        30276.179     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92804712       -25384.440    -1.000
   3   3s1/2  1/2  -1   3      -3.92776566        25384.254     1.000
                                                     -0.186     0.000

   3   3p3/2 -3/2  -2  14      -2.01066100        -3598.319    -1.000
   3   3p3/2 -1/2  -2   4      -2.01056892        -1203.998    -0.329
   3   3p1/2 -1/2   1   5      -2.07188634        -6315.955     0.329
   3   3p3/2  1/2  -2   3      -2.01047710         1194.926     0.337
   3   3p1/2  1/2   1   3      -2.07197843         6325.069    -0.337
   3   3p3/2  3/2  -2   3      -2.01038556         3598.275     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.422
                                      (S)             0.424
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000086

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20221682     -2312158.680    -0.990
   4   1s1/2  1/2  -1   2    -430.20221547      2312158.700     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.04801119      -209108.241    -0.998
   4   2s1/2  1/2  -1   3     -48.04790098       209108.850     0.998
                                                      0.608    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259211       -35186.323    -0.998
   4   2p3/2 -1/2  -2   3     -40.10256322       -11730.137    -0.333
   4   2p1/2 -1/2   1   5     -40.73612410       -61881.526     0.331
   4   2p3/2  1/2  -2   3     -40.10253434        11727.447     0.333
   4   2p1/2  1/2   1   3     -40.73615235        61884.111    -0.332
   4   2p3/2  3/2  -2   2     -40.10250547        35186.426     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48784228       -29938.394    -1.000
   4   3s1/2  1/2  -1   3      -4.48758168        29938.146     1.000
                                                     -0.248     0.000

   4   3p3/2 -3/2  -2  13      -2.38093752        -4283.998    -1.000
   4   3p3/2 -1/2  -2   4      -2.38085269        -1432.000    -0.330
   4   3p1/2 -1/2   1   5      -2.45746513        -7557.545     0.330
   4   3p3/2  1/2  -2   3      -2.38076805         1424.019     0.336
   4   3p1/2  1/2   1   3      -2.45755013         7565.581    -0.336
   4   3p3/2  3/2  -2   3      -2.38068360         4283.942     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.378
                                      (S)             0.380
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000033

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218525     -1761353.396    -0.992
   5   1s1/2  1/2  -1   2    -355.65218425      1761353.400     0.992
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530951      -154128.532    -0.999
   5   2s1/2  1/2  -1   2     -38.16531814       154128.479     0.999
                                                     -0.053     0.000

   5   2p3/2 -3/2  -2  10     -31.29789601       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789814        -8615.150    -0.333
   5   2p1/2 -1/2   1   5     -31.72088727       -45066.973     0.332
   5   2p3/2  1/2  -2   7     -31.29790027         8615.368     0.333
   5   2p1/2  1/2   1   2     -31.72088519        45066.764    -0.332
   5   2p3/2  3/2  -2   2     -31.29790240        25845.772     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523338       -21263.504    -1.000
   5   3s1/2  1/2  -1   3      -3.39525863        21263.514     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109507        -2976.138    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110326         -991.622    -0.334
   5   3p1/2 -1/2   1   5      -1.70940588        -5204.204     0.334
   5   3p3/2  1/2  -2   3      -1.66111145          992.472     0.333
   5   3p1/2  1/2   1   3      -1.70939767         5203.350    -0.333
   5   3p3/2  3/2  -2   3      -1.66111964         2976.141     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000009

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968625     -2023733.670    -0.991
   6   1s1/2  1/2  -1   1    -392.05968616      2023733.678     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01576590      -180157.962    -0.998
   6   2s1/2  1/2  -1   2     -43.01571796       180158.229     0.998
                                                      0.267    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973565       -30275.928    -0.998
   6   2p3/2 -1/2  -2   4     -35.61972308       -10092.596    -0.333
   6   2p1/2 -1/2   1   5     -36.13999954       -53012.614     0.332
   6   2p3/2  1/2  -2   3     -35.61971052        10091.371     0.333
   6   2p1/2  1/2   1   3     -36.14001184        53013.793    -0.332
   6   2p3/2  3/2  -2   2     -35.61969795        30275.973     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95780110       -25419.189    -1.000
   6   3s1/2  1/2  -1   3      -3.95767637        25419.099     1.000
                                                     -0.089     0.000

   6   3p3/2 -3/2  -2  14      -2.03872625        -3606.837    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868550        -1204.291    -0.331
   6   3p1/2 -1/2   1   5      -2.10022970        -6333.013     0.331
   6   3p3/2  1/2  -2   3      -2.03864480         1200.272     0.335
   6   3p1/2  1/2   1   3      -2.10027052         6337.052    -0.335
   6   3p3/2  3/2  -2   3      -2.03860416         3606.817     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.184
                                      (S)             0.185
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000033

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22283179     -2312162.797    -0.990
   7   1s1/2  1/2  -1   2    -430.22283510      2312162.703     0.990
                                                     -0.094     0.000

   7   2s1/2 -1/2  -1   7     -48.06685142      -209111.933    -0.998
   7   2s1/2  1/2  -1   3     -48.06741473       209108.803     0.998
                                                     -3.130     0.000

   7   2p3/2 -3/2  -2   9     -40.12160948       -35187.123    -0.998
   7   2p3/2 -1/2  -2   3     -40.12175659       -11722.108    -0.333
   7   2p1/2 -1/2   1   5     -40.75550190       -61890.251     0.332
   7   2p3/2  1/2  -2   3     -40.12190376        11735.812     0.332
   7   2p1/2  1/2   1   3     -40.75535798        61877.083    -0.331
   7   2p3/2  3/2  -2   3     -40.12205099        35186.594     0.998
                                                      0.008     0.000

   7   3s1/2 -1/2  -1  11      -4.50435442       -29954.532    -1.000
   7   3s1/2  1/2  -1   3      -4.50567233        29955.902     1.000
                                                      1.370    -0.000

   7   3p3/2 -3/2  -2  14      -2.39656872        -4288.408    -1.000
   7   3p3/2 -1/2  -2   4      -2.39699081        -1409.891    -0.348
   7   3p1/2 -1/2   1   5      -2.47422700        -7589.115     0.348
   7   3p3/2  1/2  -2   3      -2.39741759         1450.133     0.318
   7   3p1/2  1/2   1   3      -2.47379825         7548.563    -0.318
   7   3p3/2  3/2  -2   3      -2.39784921         4288.718     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -1.846
                                      (S)            -1.854
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362527379
                  INT       -0.0362527379     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000050345
                  INT       -0.0000050345     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010834
                  INT        0.0000010834     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037350066
                  INT       -0.0037350066     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003256205
                  INT       -0.0003256205     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003477
                  INT        0.0000003477     RAT   1.0000000000
 IT   3  charge   DNS        0.0111559179
                  INT        0.0111559179     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003967336
                  INT       -0.0003967336     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000069239
                  INT        0.0000069239     RAT   1.0000000000
 IT   4  charge   DNS        0.0115473139
                  INT        0.0115473139     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003008128
                  INT       -0.0003008128     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000006989
                  INT        0.0000006989     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637666087
                  INT       -0.0637666087     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000700911
                  INT       -0.0000700911     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000036161
                  INT       -0.0000036161     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686294839
                  INT       -0.0686294839     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000031711
                  INT       -0.0000031711     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000137623
                  INT       -0.0000137623     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620006867
                  INT       -0.0620006867     RAT   1.0000000000
 IT   7  spin     DNS        0.0005903605
                  INT        0.0005903605     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000804824
                  INT       -0.0000804824     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199741750
 <SCF>:     TOTDOSEF    25.4205291501  TOTDOSEFX   25.4205291501

 <CHRDNS>:  TOTNOS       9.0199741750  DQ          -0.0000258250
 <CHRDNS>:  TOTDOS      25.4205291501  TOTDOSX     25.4205291501


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00002583 els.
 E_F CORRECTION      0.00000102
 NEW FERMI ENERGY    0.70186372


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0003  -0.0000  -0.00000  0.00000    -0.11 s     -0.00
  p    1.2469   1.5299    0.0042  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0055   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0012   0.0001  -0.00002  0.00000   -0.00
 sum   3.0174   2.9558    0.0112   0.0000  -0.00007 -0.00000    -0.11 v+c   -0.11
 E_band         1.28329611 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0003  -0.0001  -0.00000  0.00000    -0.29 s      0.19
  p    1.9443   0.6502    0.0028  -0.0001  -0.00002 -0.00000    -0.00 ns    -0.00
  d   16.1424   2.6149   -0.0626  -0.0019   0.00474 -0.00000     0.00 cor    0.19
  f    0.3566   0.0667    0.0011   0.0000  -0.00001  0.00000   -0.00
 sum  18.5485   3.8940   -0.0584  -0.0020   0.00471 -0.00001    -0.29 v+c   -0.11
 E_band         2.24110864 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0003  -0.0001  -0.00000  0.00000    -0.45 s      0.42
  p    1.7972   0.7175    0.0034  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   13.7333   3.5963   -0.0010  -0.0043   0.00098  0.00007     0.03 cor    0.42
  f    0.3465   0.0635    0.0011   0.0000  -0.00001  0.00000   -0.00
 sum  15.9786   4.9839    0.0038  -0.0045   0.00097  0.00006    -0.42 v+c    0.01
 E_band         2.88499824 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0003  -0.0001  -0.00000  0.00000    -0.41 s      0.38
  p    1.7423   0.7619    0.0036  -0.0001  -0.00001 -0.00000    -0.00 ns    -0.00
  d   11.5752   4.5954    0.0264  -0.0044   0.00017  0.00004     0.03 cor    0.38
  f    0.3353   0.0606    0.0011   0.0000  -0.00001  0.00000   -0.00
 sum  13.7537   6.0596    0.0313  -0.0046   0.00016  0.00004    -0.38 v+c    0.00
 E_band         3.50638736 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0009  -0.0000  -0.00000  0.00000    -0.01 s     -0.04
  p    1.3904   0.7388    0.0034  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0342   0.0001  -0.00155 -0.00001    -0.00 cor   -0.04
  f    0.2859   0.0697    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  11.8359   3.9448    0.0390  -0.0000  -0.00162 -0.00001    -0.01 v+c   -0.05
 E_band         2.14751737 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0010  -0.0000  -0.00000  0.00000    -0.14 s      0.19
  p    1.3435   0.7949    0.0035  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d   15.7073   3.5845    0.0524  -0.0008  -0.00177 -0.00001    -0.00 cor    0.18
  f    0.2742   0.0666    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  17.5162   5.0345    0.0573  -0.0009  -0.00184 -0.00001    -0.14 v+c    0.05
 E_band         2.78728186 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0010   0.0002  -0.00000 -0.00000     1.03 s     -1.85
  p    1.3430   0.8247    0.0034   0.0002  -0.00007 -0.00000    -0.00 ns     0.01
  d   22.8754   4.6099    0.1397   0.0193   0.00639 -0.00035    -0.22 cor   -1.85
  f    0.2630   0.0637    0.0004  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6800   6.1145    0.1445   0.0196   0.00632 -0.00035     0.81 v+c   -1.04
 E_band         3.44094393 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0020           -0.00007
 E_band         4.88219316 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785184817449     
 <SCF>:   QEL    21.894005142427826     
 <SCF>:   QEL    22.983924576641506     
 <SCF>:   QEL    24.059621161738750     
 <SCF>:   QEL    21.944834655332311     
 <SCF>:   QEL    23.034458710178441     
 <SCF>:   QEL    24.114515491599334     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98392  -0.01608   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11452   0.11452  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295683

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  3.5322D-05     B =  1.1420D-05
     rms-error for type  2:  V =  1.5559D-05     B =  1.5398D-05
     rms-error for type  3:  V =  9.8813D-05     B =  8.6240D-06
     rms-error for type  4:  V =  1.2112D-05     B =  9.7315D-05
     rms-error for type  5:  V =  3.6018D-05     B =  1.1112D-04
     rms-error for type  6:  V =  2.3504D-05     B =  2.1123D-04
     rms-error for type  7:  V =  1.3689D-04     B =  1.1978D-04
     iter. 114     average:  V =  1.3689D-04     B =  2.1123D-04

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 114 ERR 0.137E-03 0.211E-03 EF  0.70186  0.00000 D  25.421 M   0.0020  -0.0001
     ETOT      -3094.24295683    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386474     2     2    core     -
          Al     1  13   2  s  1/2      -6.750904     2     4    core     -
          Al     1  13   2  p  1/2      -3.993956
          Al     1  13   2  p  3/2      -3.961638     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613012     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123208     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679106
          Ti     2  22   2  p  3/2     -31.256103     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361401     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629756     6    18    core     -

          V      3  23   1  s  1/2    -392.025275     2     2    core     -
          V      3  23   2  s  1/2     -42.980575     2     4    core     -
          V      3  23   2  p  1/2     -36.104942
          V      3  23   2  p  3/2     -35.584649     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202207     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047953     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736134
          Cr     4  24   2  p  3/2     -40.102545     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457507
          Cr     4  24   3  p  3/2      -2.380811     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652185     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165314     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720887
          Ti     5  22   2  p  3/2     -31.297900     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395246     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661108     6    18    core     -

          V      6  23   1  s  1/2    -392.059687     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140007
          V      6  23   2  p  3/2     -35.619718     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222828     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067132     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755429
          Cr     7  24   2  p  3/2     -40.121829     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505014     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474008
          Cr     7  24   3  p  3/2      -2.397209     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647465      -345271.036    -0.997
   1   1s1/2  1/2  -1   2    -109.38647350       345271.037     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090464       -23335.477    -1.000
   1   2s1/2  1/2  -1   2      -6.75090357        23335.475     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96163818        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96163775        -1181.203    -0.333
   1   2p1/2 -1/2   1   6      -3.99395583        -6004.504     0.333
   1   2p3/2  1/2  -2   6      -3.96163732         1181.125     0.333
   1   2p1/2  1/2   1   2      -3.99395626         6004.583    -0.333
   1   2p3/2  3/2  -2   2      -3.96163690         3543.492     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    -355.61301275     -1761355.861    -0.992
   2   1s1/2  1/2  -1   1    -355.61301214      1761355.867     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322670      -154130.220    -0.999
   2   2s1/2  1/2  -1   2     -38.12318886       154130.425     0.999
                                                      0.205    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611773       -25846.573    -0.998
   2   2p3/2 -1/2  -2   4     -31.25610768        -8616.044    -0.333
   2   2p1/2 -1/2   1   5     -31.67910084       -45067.820     0.332
   2   2p3/2  1/2  -2   3     -31.25609763         8615.016     0.333
   2   2p1/2  1/2   1   3     -31.67911070        45068.814    -0.332
   2   2p3/2  3/2  -2   2     -31.25608758        25846.607     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36145712       -21216.336    -1.000
   2   3s1/2  1/2  -1   3      -3.36134490        21216.313     1.000
                                                     -0.023     0.000

   2   3p3/2 -3/2  -2  14      -1.62981159        -2965.144    -1.000
   2   3p3/2 -1/2  -2   4      -1.62977445         -990.313    -0.331
   2   3p1/2 -1/2   1   5      -1.67780695        -5183.109     0.331
   2   3p3/2  1/2  -2   3      -1.62973738          986.461     0.335
   2   3p1/2  1/2   1   3      -1.67784407         5186.967    -0.335
   2   3p3/2  3/2  -2   3      -1.62970036         2965.138     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.186
                                      (S)             0.187
  *********************************************************


          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   8    -392.02527575     -2023733.192    -0.991
   3   1s1/2  1/2  -1   1    -392.02527494      2023733.208     0.991
                                                      0.016    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062844      -180157.727    -0.998
   3   2s1/2  1/2  -1   3     -42.98052072       180158.319     0.998
                                                      0.592    -0.000

   3   2p3/2 -3/2  -2   9     -35.58469176       -30276.077    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466345       -10093.423    -0.333
   3   2p1/2 -1/2   1   5     -36.10492826       -53012.200     0.332
   3   2p3/2  1/2  -2   3     -35.58463515        10090.662     0.333
   3   2p1/2  1/2   1   3     -36.10495597        53014.859    -0.332
   3   2p3/2  3/2  -2   2     -35.58460685        30276.177     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92804652       -25384.436    -1.000
   3   3s1/2  1/2  -1   3      -3.92776620        25384.251     1.000
                                                     -0.185     0.000

   3   3p3/2 -3/2  -2  14      -2.01066044        -3598.318    -1.000
   3   3p3/2 -1/2  -2   4      -2.01056873        -1203.979    -0.329
   3   3p1/2 -1/2   1   5      -2.07188651        -6315.973     0.329
   3   3p3/2  1/2  -2   3      -2.01047729         1194.944     0.337
   3   3p1/2  1/2   1   3      -2.07197823         6325.050    -0.337
   3   3p3/2  3/2  -2   3      -2.01038612         3598.275     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.420
                                      (S)             0.423
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000086

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20220770     -2312158.671    -0.990
   4   1s1/2  1/2  -1   2    -430.20220635      2312158.690     0.990
                                                      0.020    -0.000

   4   2s1/2 -1/2  -1   7     -48.04800796      -209108.230    -0.998
   4   2s1/2  1/2  -1   3     -48.04789814       209108.837     0.998
                                                      0.606    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258824       -35186.321    -0.998
   4   2p3/2 -1/2  -2   3     -40.10255946       -11730.131    -0.333
   4   2p1/2 -1/2   1   5     -40.73612038       -61881.525     0.331
   4   2p3/2  1/2  -2   3     -40.10253068        11727.451     0.333
   4   2p1/2  1/2   1   3     -40.73614853        61884.101    -0.332
   4   2p3/2  3/2  -2   2     -40.10250190        35186.423     0.998
                                                     -0.002    -0.000

   4   3s1/2 -1/2  -1  11      -4.48784186       -29938.391    -1.000
   4   3s1/2  1/2  -1   3      -4.48758217        29938.144     1.000
                                                     -0.247     0.000

   4   3p3/2 -3/2  -2  13      -2.38093711        -4283.997    -1.000
   4   3p3/2 -1/2  -2   4      -2.38085258        -1431.985    -0.330
   4   3p1/2 -1/2   1   5      -2.45746530        -7557.558     0.330
   4   3p3/2  1/2  -2   3      -2.38076823         1424.033     0.336
   4   3p1/2  1/2   1   3      -2.45755001         7565.566    -0.336
   4   3p3/2  3/2  -2   3      -2.38068408         4283.942     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.377
                                      (S)             0.379
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000033

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218571     -1761353.396    -0.992
   5   1s1/2  1/2  -1   2    -355.65218471      1761353.399     0.992
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1   8     -38.16531015      -154128.532    -0.999
   5   2s1/2  1/2  -1   2     -38.16531877       154128.479     0.999
                                                     -0.053     0.000

   5   2p3/2 -3/2  -2  10     -31.29789665       -25845.781    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789878        -8615.150    -0.333
   5   2p1/2 -1/2   1   5     -31.72088790       -45066.973     0.332
   5   2p3/2  1/2  -2   7     -31.29790091         8615.368     0.333
   5   2p1/2  1/2   1   2     -31.72088582        45066.764    -0.332
   5   2p3/2  3/2  -2   2     -31.29790304        25845.772     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523354       -21263.504    -1.000
   5   3s1/2  1/2  -1   3      -3.39525880        21263.515     1.000
                                                      0.011    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109523        -2976.138    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110341         -991.622    -0.334
   5   3p1/2 -1/2   1   5      -1.70940604        -5204.204     0.334
   5   3p3/2  1/2  -2   3      -1.66111160          992.472     0.333
   5   3p1/2  1/2   1   3      -1.70939783         5203.350    -0.333
   5   3p3/2  3/2  -2   3      -1.66111980         2976.141     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000009

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05968686     -2023733.669    -0.991
   6   1s1/2  1/2  -1   1    -392.05968678      2023733.677     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01576671      -180157.963    -0.998
   6   2s1/2  1/2  -1   2     -43.01571918       180158.228     0.998
                                                      0.265    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973648       -30275.928    -0.998
   6   2p3/2 -1/2  -2   4     -35.61972403       -10092.591    -0.333
   6   2p1/2 -1/2   1   5     -36.14000059       -53012.618     0.332
   6   2p3/2  1/2  -2   3     -35.61971157        10091.376     0.333
   6   2p1/2  1/2   1   3     -36.14001279        53013.788    -0.332
   6   2p3/2  3/2  -2   2     -35.61969911        30275.973     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95780082       -25419.190    -1.000
   6   3s1/2  1/2  -1   3      -3.95767716        25419.102     1.000
                                                     -0.089     0.000

   6   3p3/2 -3/2  -2  14      -2.03872595        -3606.837    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868554        -1204.274    -0.331
   6   3p1/2 -1/2   1   5      -2.10023010        -6333.031     0.331
   6   3p3/2  1/2  -2   3      -2.03864519         1200.289     0.335
   6   3p1/2  1/2   1   3      -2.10027057         6337.036    -0.335
   6   3p3/2  3/2  -2   3      -2.03860490         3606.817     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.183
                                      (S)             0.184
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22282625     -2312162.789    -0.990
   7   1s1/2  1/2  -1   2    -430.22282956      2312162.695     0.990
                                                     -0.094     0.000

   7   2s1/2 -1/2  -1   7     -48.06685099      -209111.923    -0.998
   7   2s1/2  1/2  -1   3     -48.06741361       209108.797     0.998
                                                     -3.126     0.000

   7   2p3/2 -3/2  -2   9     -40.12160847       -35187.121    -0.998
   7   2p3/2 -1/2  -2   3     -40.12175539       -11722.115    -0.333
   7   2p1/2 -1/2   1   5     -40.75550049       -61890.239     0.332
   7   2p3/2  1/2  -2   3     -40.12190238        11735.803     0.332
   7   2p1/2  1/2   1   3     -40.75535675        61877.088    -0.331
   7   2p3/2  3/2  -2   3     -40.12204944        35186.593     0.998
                                                      0.008     0.000

   7   3s1/2 -1/2  -1  11      -4.50435555       -29954.536    -1.000
   7   3s1/2  1/2  -1   3      -4.50567181        29955.904     1.000
                                                      1.368    -0.000

   7   3p3/2 -3/2  -2  14      -2.39656973        -4288.408    -1.000
   7   3p3/2 -1/2  -2   4      -2.39699130        -1409.915    -0.348
   7   3p1/2 -1/2   1   5      -2.47422693        -7589.092     0.348
   7   3p3/2  1/2  -2   3      -2.39741754         1450.106     0.318
   7   3p1/2  1/2   1   3      -2.47379872         7548.591    -0.318
   7   3p3/2  3/2  -2   3      -2.39784861         4288.718     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -1.844
                                      (S)            -1.852
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000120


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362532571
                  INT       -0.0362532571     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000050829
                  INT       -0.0000050829     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000010829
                  INT        0.0000010829     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037345357
                  INT       -0.0037345357     RAT   1.0000000000
 IT   2  spin     DNS       -0.0003250911
                  INT       -0.0003250911     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000003246
                  INT        0.0000003246     RAT   0.9999999999
 IT   3  charge   DNS        0.0111542652
                  INT        0.0111542652     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003963456
                  INT       -0.0003963456     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000069128
                  INT        0.0000069128     RAT   1.0000000000
 IT   4  charge   DNS        0.0115448433
                  INT        0.0115448433     RAT   1.0000000000
 IT   4  spin     DNS       -0.0003006978
                  INT       -0.0003006978     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000007017
                  INT        0.0000007017     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637682189
                  INT       -0.0637682189     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000702043
                  INT       -0.0000702043     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000036138
                  INT       -0.0000036138     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686316143
                  INT       -0.0686316143     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000034153
                  INT       -0.0000034153     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000137648
                  INT       -0.0000137648     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620027004
                  INT       -0.0620027004     RAT   1.0000000000
 IT   7  spin     DNS        0.0005891872
                  INT        0.0005891872     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000804053
                  INT       -0.0000804053     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200018194
 <SCF>:     TOTDOSEF    25.4204580050  TOTDOSEFX   25.4204580050

 <CHRDNS>:  TOTNOS       9.0200018194  DQ           0.0000018194
 <CHRDNS>:  TOTDOS      25.4204580050  TOTDOSX     25.4204580050


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000182 els.
 E_F CORRECTION     -0.00000007
 NEW FERMI ENERGY    0.70186365


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0003  -0.0000  -0.00000  0.00000    -0.11 s     -0.00
  p    1.2469   1.5299    0.0042  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0054   0.0001  -0.00010 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0012   0.0001  -0.00002  0.00000   -0.00
 sum   3.0174   2.9558    0.0112   0.0000  -0.00007 -0.00000    -0.11 v+c   -0.11
 E_band         1.28329576 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0003  -0.0001  -0.00000  0.00000    -0.29 s      0.19
  p    1.9442   0.6502    0.0027  -0.0001  -0.00002 -0.00000    -0.00 ns    -0.00
  d   16.1417   2.6149   -0.0626  -0.0019   0.00474 -0.00000     0.00 cor    0.19
  f    0.3567   0.0667    0.0011   0.0000  -0.00001  0.00000   -0.00
 sum  18.5478   3.8940   -0.0584  -0.0020   0.00471 -0.00001    -0.29 v+c   -0.11
 E_band         2.24110939 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0003  -0.0001  -0.00000  0.00000    -0.45 s      0.42
  p    1.7971   0.7175    0.0033  -0.0002  -0.00001 -0.00000    -0.00 ns    -0.00
  d   13.7327   3.5963   -0.0011  -0.0043   0.00099  0.00007     0.03 cor    0.42
  f    0.3465   0.0635    0.0011   0.0000  -0.00001  0.00000   -0.00
 sum  15.9779   4.9839    0.0037  -0.0045   0.00097  0.00006    -0.42 v+c    0.01
 E_band         2.88499855 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0003  -0.0001  -0.00000  0.00000    -0.41 s      0.38
  p    1.7423   0.7619    0.0035  -0.0001  -0.00001 -0.00000    -0.00 ns    -0.00
  d   11.5748   4.5954    0.0263  -0.0044   0.00017  0.00004     0.03 cor    0.38
  f    0.3353   0.0606    0.0011   0.0000  -0.00001  0.00000   -0.00
 sum  13.7534   6.0596    0.0312  -0.0046   0.00016  0.00004    -0.38 v+c   -0.00
 E_band         3.50638705 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0009  -0.0000  -0.00000  0.00000    -0.01 s     -0.04
  p    1.3904   0.7388    0.0034  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    9.9741   2.5881    0.0342   0.0001  -0.00155 -0.00001    -0.00 cor   -0.04
  f    0.2859   0.0697    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  11.8358   3.9448    0.0389  -0.0000  -0.00162 -0.00001    -0.01 v+c   -0.05
 E_band         2.14751711 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0010  -0.0000  -0.00000  0.00000    -0.14 s      0.18
  p    1.3435   0.7949    0.0035  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0524  -0.0008  -0.00177 -0.00001    -0.00 cor    0.18
  f    0.2742   0.0666    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0573  -0.0009  -0.00184 -0.00001    -0.14 v+c    0.05
 E_band         2.78728134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0010   0.0002  -0.00000 -0.00000     1.03 s     -1.85
  p    1.3430   0.8247    0.0034   0.0002  -0.00007 -0.00000    -0.00 ns     0.01
  d   22.8760   4.6099    0.1396   0.0193   0.00638 -0.00035    -0.22 cor   -1.84
  f    0.2630   0.0637    0.0004  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6805   6.1145    0.1444   0.0196   0.00631 -0.00035     0.81 v+c   -1.04
 E_band         3.44094223 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0020           -0.00007
 E_band         4.88219231 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785159970981     
 <SCF>:   QEL    21.894006780350121     
 <SCF>:   QEL    22.983925986233032     
 <SCF>:   QEL    24.059621598101526     
 <SCF>:   QEL    21.944835131284773     
 <SCF>:   QEL    23.034458772511851     
 <SCF>:   QEL    24.114512592326403     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295686

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  3.2869D-05     B =  1.1338D-05
     rms-error for type  2:  V =  2.9036D-05     B =  1.4180D-05
     rms-error for type  3:  V =  8.5481D-05     B =  8.8423D-06
     rms-error for type  4:  V =  1.2811D-05     B =  9.7650D-05
     rms-error for type  5:  V =  2.4080D-05     B =  1.1150D-04
     rms-error for type  6:  V =  2.8510D-05     B =  2.0972D-04
     rms-error for type  7:  V =  1.0474D-04     B =  1.1962D-04
     iter. 115     average:  V =  1.0474D-04     B =  2.0972D-04

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 115 ERR 0.105E-03 0.210E-03 EF  0.70186 -0.00000 D  25.420 M   0.0020  -0.0001
     ETOT      -3094.24295686    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386475     2     2    core     -
          Al     1  13   2  s  1/2      -6.750908     2     4    core     -
          Al     1  13   2  p  1/2      -3.993959
          Al     1  13   2  p  3/2      -3.961641     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613040     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123216     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679116
          Ti     2  22   2  p  3/2     -31.256113     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361400     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677825
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025304     2     2    core     -
          V      3  23   2  s  1/2     -42.980583     2     4    core     -
          V      3  23   2  p  1/2     -36.104953
          V      3  23   2  p  3/2     -35.584660     6    10    core     -
          V      3  23   3  s  1/2      -3.927906     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202249     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047965     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736150
          Cr     4  24   2  p  3/2     -40.102560     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487712     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457508
          Cr     4  24   3  p  3/2      -2.380811     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652186     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165310     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720883
          Ti     5  22   2  p  3/2     -31.297896     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059693     2     2    core     -
          V      6  23   2  s  1/2     -43.015741     2     4    core     -
          V      6  23   2  p  1/2     -36.140006
          V      6  23   2  p  3/2     -35.619717     6    10    core     -
          V      6  23   3  s  1/2      -3.957738     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222876     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067148     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755449
          Cr     7  24   2  p  3/2     -40.121849     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505014     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474009
          Cr     7  24   3  p  3/2      -2.397210     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647580      -345271.035    -0.997
   1   1s1/2  1/2  -1   2    -109.38647476       345271.035     0.997
                                                      0.001    -0.000

   1   2s1/2 -1/2  -1  12      -6.75090809       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75090712        23335.477     1.000
                                                     -0.001     0.000

   1   2p3/2 -3/2  -2  18      -3.96164142        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96164103        -1181.200    -0.333
   1   2p1/2 -1/2   1   6      -3.99395915        -6004.508     0.333
   1   2p3/2  1/2  -2   6      -3.96164064         1181.129     0.333
   1   2p1/2  1/2   1   2      -3.99395954         6004.579    -0.333
   1   2p3/2  3/2  -2   2      -3.96164026         3543.492     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    -355.61304041     -1761355.889    -0.992
   2   1s1/2  1/2  -1   1    -355.61303986      1761355.894     0.992
                                                      0.005    -0.000

   2   2s1/2 -1/2  -1   8     -38.12323290      -154130.264    -0.999
   2   2s1/2  1/2  -1   2     -38.12319888       154130.448     0.999
                                                      0.184    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612640       -25846.582    -0.998
   2   2p3/2 -1/2  -2   4     -31.25611737        -8615.995    -0.333
   2   2p1/2 -1/2   1   5     -31.67911168       -45067.885     0.332
   2   2p3/2  1/2  -2   3     -31.25610833         8615.070     0.333
   2   2p1/2  1/2   1   3     -31.67912054        45068.778    -0.332
   2   2p3/2  3/2  -2   2     -31.25609930        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36145077       -21216.339    -1.000
   2   3s1/2  1/2  -1   3      -3.36134990        21216.318     1.000
                                                     -0.021     0.000

   2   3p3/2 -3/2  -2  14      -1.62980534        -2965.145    -1.000
   2   3p3/2 -1/2  -2   4      -1.62977197         -990.117    -0.331
   2   3p1/2 -1/2   1   5      -1.67780821        -5183.307     0.331
   2   3p3/2  1/2  -2   3      -1.62973865          986.655     0.335
   2   3p1/2  1/2   1   3      -1.67784158         5186.774    -0.335
   2   3p3/2  3/2  -2   3      -1.62970537         2965.139     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.167
                                      (S)             0.168
  *********************************************************


          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   8    -392.02530408     -2023733.222    -0.991
   3   1s1/2  1/2  -1   1    -392.02530335      2023733.237     0.991
                                                      0.014    -0.000

   3   2s1/2 -1/2  -1   7     -42.98063210      -180157.790    -0.998
   3   2s1/2  1/2  -1   3     -42.98053411       180158.329     0.998
                                                      0.539    -0.000

   3   2p3/2 -3/2  -2   9     -35.58469862       -30276.090    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467287       -10093.301    -0.333
   3   2p1/2 -1/2   1   5     -36.10494037       -53012.335     0.332
   3   2p3/2  1/2  -2   3     -35.58464713        10090.790     0.333
   3   2p1/2  1/2   1   3     -36.10496558        53014.754    -0.332
   3   2p3/2  3/2  -2   2     -35.58462138        30276.181     0.998
                                                     -0.001    -0.000

   3   3s1/2 -1/2  -1  10      -3.92803327       -25384.431    -1.000
   3   3s1/2  1/2  -1   3      -3.92777829        25384.262     1.000
                                                     -0.169     0.000

   3   3p3/2 -3/2  -2  14      -2.01064758        -3598.317    -1.000
   3   3p3/2 -1/2  -2   4      -2.01056418        -1203.566    -0.330
   3   3p1/2 -1/2   1   5      -2.07189015        -6316.389     0.329
   3   3p3/2  1/2  -2   3      -2.01048100         1195.348     0.337
   3   3p1/2  1/2   1   3      -2.07197358         6324.646    -0.337
   3   3p3/2  3/2  -2   3      -2.01039805         3598.277     1.000
                                                     -0.001     0.000

  ---------------------------------------------------------
                                                      0.382
                                      (S)             0.384
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000078

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20225011     -2312158.719    -0.990
   4   1s1/2  1/2  -1   1    -430.20224888      2312158.737     0.990
                                                      0.018    -0.000

   4   2s1/2 -1/2  -1   7     -48.04801532      -209108.312    -0.998
   4   2s1/2  1/2  -1   3     -48.04791467       209108.868     0.998
                                                      0.556    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259991       -35186.338    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257354       -11730.023    -0.333
   4   2p1/2 -1/2   1   5     -40.73613711       -61881.657     0.331
   4   2p3/2  1/2  -2   3     -40.10254716        11727.567     0.333
   4   2p1/2  1/2   1   3     -40.73616291        61884.017    -0.332
   4   2p3/2  3/2  -2   2     -40.10252079        35186.432     0.998
                                                     -0.001    -0.000

   4   3s1/2 -1/2  -1  11      -4.48783108       -29938.385    -1.000
   4   3s1/2  1/2  -1   3      -4.48759316        29938.158     1.000
                                                     -0.227     0.000

   4   3p3/2 -3/2  -2  13      -2.38092670        -4283.996    -1.000
   4   3p3/2 -1/2  -2   4      -2.38084928        -1431.649    -0.331
   4   3p1/2 -1/2   1   5      -2.45746905        -7557.898     0.330
   4   3p3/2  1/2  -2   3      -2.38077201         1424.363     0.336
   4   3p1/2  1/2   1   3      -2.45754665         7565.235    -0.336
   4   3p3/2  3/2  -2   3      -2.38069490         4283.945     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.345
                                      (S)             0.347
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000030

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218621     -1761353.405    -0.992
   5   1s1/2  1/2  -1   2    -355.65218528      1761353.408     0.992
                                                      0.003    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530581      -154128.536    -0.999
   5   2s1/2  1/2  -1   2     -38.16531434       154128.483     0.999
                                                     -0.052     0.000

   5   2p3/2 -3/2  -2  10     -31.29789267       -25845.783    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789478        -8615.151    -0.333
   5   2p1/2 -1/2   1   5     -31.72088392       -45066.975     0.332
   5   2p3/2  1/2  -2   7     -31.29789690         8615.368     0.333
   5   2p1/2  1/2   1   2     -31.72088186        45066.767    -0.332
   5   2p3/2  3/2  -2   2     -31.29789902        25845.774     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523258       -21263.496    -1.000
   5   3s1/2  1/2  -1   3      -3.39525762        21263.506     1.000
                                                      0.010    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109446        -2976.136    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110259         -991.624    -0.334
   5   3p1/2 -1/2   1   5      -1.70940513        -5204.198     0.334
   5   3p3/2  1/2  -2   3      -1.66111072          992.468     0.333
   5   3p1/2  1/2   1   3      -1.70939698         5203.350    -0.333
   5   3p3/2  3/2  -2   3      -1.66111886         2976.140     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.039
                                      (S)            -0.039
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000009

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05969342     -2023733.684    -0.991
   6   1s1/2  1/2  -1   1    -392.05969335      2023733.691     0.991
                                                      0.007    -0.000

   6   2s1/2 -1/2  -1   7     -43.01576376      -180157.980    -0.998
   6   2s1/2  1/2  -1   2     -43.01571854       180158.232     0.998
                                                      0.252    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973456       -30275.932    -0.998
   6   2p3/2 -1/2  -2   4     -35.61972271       -10092.562    -0.333
   6   2p1/2 -1/2   1   5     -36.13999993       -53012.652     0.332
   6   2p3/2  1/2  -2   3     -35.61971086        10091.407     0.333
   6   2p1/2  1/2   1   3     -36.14001154        53013.765    -0.332
   6   2p3/2  3/2  -2   2     -35.61969901        30275.975     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95779717       -25419.181    -1.000
   6   3s1/2  1/2  -1   3      -3.95767955        25419.096     1.000
                                                     -0.084     0.000

   6   3p3/2 -3/2  -2  14      -2.03872252        -3606.835    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868410        -1204.175    -0.332
   6   3p1/2 -1/2   1   5      -2.10023060        -6333.128     0.331
   6   3p3/2  1/2  -2   3      -2.03864572         1200.386     0.335
   6   3p1/2  1/2   1   3      -2.10026909         6336.936    -0.335
   6   3p3/2  3/2  -2   3      -2.03860740         3606.817     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.174
                                      (S)             0.175
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000031

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22287442     -2312162.833    -0.990
   7   1s1/2  1/2  -1   2    -430.22287741      2312162.748     0.990
                                                     -0.085     0.000

   7   2s1/2 -1/2  -1   7     -48.06689215      -209111.847    -0.998
   7   2s1/2  1/2  -1   3     -48.06740464       209109.000     0.998
                                                     -2.848     0.000

   7   2p3/2 -3/2  -2   9     -40.12164782       -35187.112    -0.998
   7   2p3/2 -1/2  -2   3     -40.12178165       -11722.729    -0.333
   7   2p1/2 -1/2   1   5     -40.75551407       -61889.680     0.332
   7   2p3/2  1/2  -2   3     -40.12191554        11735.197     0.332
   7   2p1/2  1/2   1   3     -40.75538313        61877.701    -0.331
   7   2p3/2  3/2  -2   3     -40.12204948        35186.631     0.998
                                                      0.007     0.000

   7   3s1/2 -1/2  -1  11      -4.50441459       -29954.604    -1.000
   7   3s1/2  1/2  -1   3      -4.50561374        29955.850     1.000
                                                      1.246    -0.000

   7   3p3/2 -3/2  -2  14      -2.39662711        -4288.424    -1.000
   7   3p3/2 -1/2  -2   4      -2.39701156        -1411.620    -0.347
   7   3p1/2 -1/2   1   5      -2.47420761        -7587.376     0.346
   7   3p3/2  1/2  -2   3      -2.39739989         1448.235     0.320
   7   3p1/2  1/2   1   3      -2.47381749         7550.479    -0.319
   7   3p3/2  3/2  -2   3      -2.39779222         4288.706     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -1.680
                                      (S)            -1.687
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000109


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362531486
                  INT       -0.0362531486     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000045568
                  INT       -0.0000045568     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000009838
                  INT        0.0000009838     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037347603
                  INT       -0.0037347603     RAT   1.0000000000
 IT   2  spin     DNS       -0.0002955034
                  INT       -0.0002955034     RAT   1.0000000000
 IT   2  orbital  DNS        0.0000002969
                  INT        0.0000002969     RAT   1.0000000000
 IT   3  charge   DNS        0.0111548997
                  INT        0.0111548997     RAT   1.0000000000
 IT   3  spin     DNS       -0.0003603507
                  INT       -0.0003603507     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000062957
                  INT        0.0000062957     RAT   1.0000000000
 IT   4  charge   DNS        0.0115458268
                  INT        0.0115458268     RAT   1.0000000000
 IT   4  spin     DNS       -0.0002731043
                  INT       -0.0002731043     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000006323
                  INT        0.0000006323     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637676783
                  INT       -0.0637676783     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000635337
                  INT       -0.0000635337     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000033007
                  INT       -0.0000033007     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686310126
                  INT       -0.0686310126     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000031386
                  INT       -0.0000031386     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000124341
                  INT       -0.0000124341     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620034560
                  INT       -0.0620034560     RAT   1.0000000000
 IT   7  spin     DNS        0.0005370506
                  INT        0.0005370506     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000731804
                  INT       -0.0000731804     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199878619
 <SCF>:     TOTDOSEF    25.4204390288  TOTDOSEFX   25.4204390288

 <CHRDNS>:  TOTNOS       9.0199878619  DQ          -0.0000121381
 <CHRDNS>:  TOTDOS      25.4204390288  TOTDOSX     25.4204390288


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001214 els.
 E_F CORRECTION      0.00000048
 NEW FERMI ENERGY    0.70186413


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0003  -0.0000  -0.00000  0.00000    -0.10 s     -0.00
  p    1.2469   1.5299    0.0038  -0.0001   0.00005 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0050   0.0001  -0.00009 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0011   0.0000  -0.00002  0.00000   -0.00
 sum   3.0174   2.9558    0.0102   0.0000  -0.00006 -0.00000    -0.10 v+c   -0.10
 E_band         1.28329694 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0003  -0.0000  -0.00000  0.00000    -0.26 s      0.17
  p    1.9443   0.6502    0.0025  -0.0001  -0.00002 -0.00000    -0.00 ns    -0.00
  d   16.1420   2.6149   -0.0569  -0.0017   0.00431 -0.00000     0.00 cor    0.17
  f    0.3566   0.0667    0.0010   0.0000  -0.00001  0.00000   -0.00
 sum  18.5480   3.8940   -0.0531  -0.0018   0.00429 -0.00001    -0.26 v+c   -0.10
 E_band         2.24110897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0003  -0.0001  -0.00000  0.00000    -0.40 s      0.38
  p    1.7971   0.7175    0.0031  -0.0001  -0.00001 -0.00000    -0.00 ns    -0.00
  d   13.7329   3.5963   -0.0010  -0.0039   0.00090  0.00006     0.03 cor    0.38
  f    0.3465   0.0635    0.0010   0.0000  -0.00001  0.00000   -0.00
 sum  15.9781   4.9839    0.0034  -0.0041   0.00088  0.00006    -0.38 v+c    0.01
 E_band         2.88500017 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0003  -0.0001  -0.00000  0.00000    -0.37 s      0.35
  p    1.7423   0.7619    0.0032  -0.0001  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5749   4.5954    0.0240  -0.0040   0.00015  0.00004     0.03 cor    0.35
  f    0.3353   0.0606    0.0010   0.0000  -0.00001  0.00000   -0.00
 sum  13.7535   6.0596    0.0285  -0.0042   0.00014  0.00004    -0.34 v+c    0.00
 E_band         3.50638960 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0009  -0.0000  -0.00000  0.00000    -0.00 s     -0.04
  p    1.3904   0.7388    0.0031  -0.0001  -0.00007  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0311   0.0001  -0.00141 -0.00001    -0.00 cor   -0.04
  f    0.2859   0.0697    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  11.8358   3.9448    0.0354  -0.0000  -0.00147 -0.00001    -0.01 v+c   -0.04
 E_band         2.14751856 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0009  -0.0000  -0.00000  0.00000    -0.13 s      0.17
  p    1.3435   0.7949    0.0032  -0.0001  -0.00007  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0474  -0.0007  -0.00161 -0.00001    -0.00 cor    0.17
  f    0.2742   0.0666    0.0004  -0.0000   0.00000 -0.00000    0.00
 sum  17.5162   5.0345    0.0519  -0.0009  -0.00167 -0.00001    -0.13 v+c    0.05
 E_band         2.78728334 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0009   0.0002  -0.00000 -0.00000     0.94 s     -1.69
  p    1.3430   0.8247    0.0031   0.0002  -0.00006 -0.00000    -0.00 ns     0.01
  d   22.8758   4.6099    0.1270   0.0175   0.00581 -0.00031    -0.20 cor   -1.68
  f    0.2630   0.0637    0.0004  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6803   6.1145    0.1314   0.0179   0.00575 -0.00032     0.74 v+c   -0.94
 E_band         3.44094292 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4204   9.0200             0.0018           -0.00006
 E_band         4.88219537 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785394776731     
 <SCF>:   QEL    21.894003723247113     
 <SCF>:   QEL    22.983926364924368     
 <SCF>:   QEL    24.059622559583566     
 <SCF>:   QEL    21.944835393040240     
 <SCF>:   QEL    23.034459119698646     
 <SCF>:   QEL    24.114509860173527     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295683

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  2.4070D-05     B =  1.0360D-05
     rms-error for type  2:  V =  1.7330D-05     B =  8.8113D-06
     rms-error for type  3:  V =  7.6000D-05     B =  8.6589D-06
     rms-error for type  4:  V =  2.9595D-06     B =  8.8581D-05
     rms-error for type  5:  V =  1.8474D-05     B =  1.0697D-04
     rms-error for type  6:  V =  2.9102D-05     B =  1.9648D-04
     rms-error for type  7:  V =  7.6472D-05     B =  1.0806D-04
     iter. 116     average:  V =  7.6472D-05     B =  1.9648D-04

     execution time for last iteration        13.240 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 116 ERR 0.765E-04 0.196E-03 EF  0.70186  0.00000 D  25.420 M   0.0018  -0.0001
     ETOT      -3094.24295683    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750915     2     4    core     -
          Al     1  13   2  p  1/2      -3.993967
          Al     1  13   2  p  3/2      -3.961648     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613124     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123243     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679149
          Ti     2  22   2  p  3/2     -31.256146     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361400     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025390     2     2    core     -
          V      3  23   2  s  1/2     -42.980612     2     4    core     -
          V      3  23   2  p  1/2     -36.104988
          V      3  23   2  p  3/2     -35.584695     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202373     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048003     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736198
          Cr     4  24   2  p  3/2     -40.102608     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652186     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165299     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720873
          Ti     5  22   2  p  3/2     -31.297886     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395243     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709400
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059709     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140003
          V      6  23   2  p  3/2     -35.619714     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223011     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067196     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755506
          Cr     7  24   2  p  3/2     -40.121906     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505017     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647880      -345271.032    -0.997
   1   1s1/2  1/2  -1   2    -109.38647838       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75091563       -23335.483    -1.000
   1   2s1/2  1/2  -1   2      -6.75091525        23335.483     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96164852        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96164838        -1181.178    -0.333
   1   2p1/2 -1/2   1   6      -3.99396674        -6004.531     0.333
   1   2p3/2  1/2  -2   2      -3.96164823         1181.151     0.333
   1   2p1/2  1/2   1   2      -3.99396688         6004.558    -0.333
   1   2p3/2  3/2  -2   2      -3.96164808         3543.493     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    -355.61312420     -1761355.971    -0.992
   2   1s1/2  1/2  -1   1    -355.61312408      1761355.972     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12324772      -154130.429    -0.999
   2   2s1/2  1/2  -1   2     -38.12323764       154130.484     0.999
                                                      0.055    -0.000

   2   2p3/2 -3/2  -2  10     -31.25614976       -25846.617    -0.998
   2   2p3/2 -1/2  -2   3     -31.25614709        -8615.677    -0.333
   2   2p1/2 -1/2   1   5     -31.67914815       -45068.241     0.332
   2   2p3/2  1/2  -2   7     -31.25614442         8615.404     0.333
   2   2p1/2  1/2   1   2     -31.67915077        45068.505    -0.332
   2   2p3/2  3/2  -2   2     -31.25614175        25846.626     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36141455       -21216.347    -1.000
   2   3s1/2  1/2  -1   3      -3.36138488        21216.339     1.000
                                                     -0.008     0.000

   2   3p3/2 -3/2  -2  14      -1.62976945        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975968         -988.889    -0.333
   2   3p1/2 -1/2   1   5      -1.67781945        -5184.541     0.333
   2   3p3/2  1/2  -2   3      -1.62974991          987.875     0.334
   2   3p1/2  1/2   1   3      -1.67782923         5185.558    -0.334
   2   3p3/2  3/2  -2   3      -1.62974015         2965.143     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000023

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02539034     -2023733.312    -0.991
   3   1s1/2  1/2  -1   1    -392.02539017      2023733.317     0.991
                                                      0.005    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062953      -180158.068    -0.998
   3   2s1/2  1/2  -1   2     -42.98059359       180158.266     0.998
                                                      0.198    -0.000

   3   2p3/2 -3/2  -2   9     -35.58470899       -30276.144    -0.998
   3   2p3/2 -1/2  -2   3     -35.58469955       -10092.514    -0.333
   3   2p1/2 -1/2   1   5     -36.10498369       -53013.146     0.332
   3   2p3/2  1/2  -2   3     -35.58469012        10091.594     0.333
   3   2p1/2  1/2   1   3     -36.10499292        53014.032    -0.332
   3   2p3/2  3/2  -2   2     -35.58468069        30276.178     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92795214       -25384.394    -1.000
   3   3s1/2  1/2  -1   3      -3.92785886        25384.329     1.000
                                                     -0.064     0.000

   3   3p3/2 -3/2  -2  14      -2.01056827        -3598.307    -1.000
   3   3p3/2 -1/2  -2   3      -2.01053785        -1200.938    -0.332
   3   3p1/2 -1/2   1   5      -2.07191635        -6319.035     0.332
   3   3p3/2  1/2  -2   3      -2.01050746         1197.935     0.335
   3   3p1/2  1/2   1   3      -2.07194684         6322.052    -0.334
   3   3p3/2  3/2  -2   3      -2.01047710         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.138
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000028

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20237318     -2312158.860    -0.990
   4   1s1/2  1/2  -1   1    -430.20237287      2312158.864     0.990
                                                      0.005    -0.000

   4   2s1/2 -1/2  -1   7     -48.04801685      -209108.673    -0.998
   4   2s1/2  1/2  -1   2     -48.04798919       209108.825     0.998
                                                      0.152    -0.000

   4   2p3/2 -3/2  -2   9     -40.10261864       -35186.411    -0.998
   4   2p3/2 -1/2  -2   3     -40.10261140       -11729.145    -0.333
   4   2p1/2 -1/2   1   5     -40.73619466       -61882.580     0.332
   4   2p3/2  1/2  -2   2     -40.10260416        11728.471     0.333
   4   2p1/2  1/2   1   2     -40.73620175        61883.228    -0.332
   4   2p3/2  3/2  -2   2     -40.10259691        35186.436     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48774633       -29938.321    -1.000
   4   3s1/2  1/2  -1   3      -4.48768062        29938.262     1.000
                                                     -0.059     0.000

   4   3p3/2 -3/2  -2  13      -2.38084434        -4283.981    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082296        -1429.000    -0.332
   4   3p1/2 -1/2   1   5      -2.45749856        -7560.575     0.332
   4   3p3/2  1/2  -2   3      -2.38080159         1426.985     0.334
   4   3p1/2  1/2   1   3      -2.45752001         7562.603    -0.334
   4   3p3/2  3/2  -2   3      -2.38078023         4283.968     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.098
                                      (S)             0.098
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000008

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218631     -1761353.428    -0.992
   5   1s1/2  1/2  -1   1    -355.65218572      1761353.429     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16529349      -154128.550    -0.999
   5   2s1/2  1/2  -1   2     -38.16530519       154128.482     0.999
                                                     -0.068     0.000

   5   2p3/2 -3/2  -2  10     -31.29788141       -25845.787    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788441        -8615.107    -0.333
   5   2p1/2 -1/2   1   5     -31.72087448       -45067.024     0.332
   5   2p3/2  1/2  -2   2     -31.29788742         8615.414     0.333
   5   2p1/2  1/2   1   2     -31.72087155        45066.728    -0.332
   5   2p3/2  3/2  -2   2     -31.29789042        25845.775     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522576       -21263.474    -1.000
   5   3s1/2  1/2  -1   3      -3.39526069        21263.483     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108807        -2976.132    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109956         -991.448    -0.334
   5   3p1/2 -1/2   1   5      -1.70940541        -5204.365     0.334
   5   3p3/2  1/2  -2   3      -1.66111106          992.642     0.333
   5   3p1/2  1/2   1   3      -1.70939389         5203.169    -0.332
   5   3p3/2  3/2  -2   3      -1.66112257         2976.135     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000022

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05970898     -2023733.721    -0.991
   6   1s1/2  1/2  -1   1    -392.05970906      2023733.726     0.991
                                                      0.006    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575853      -180158.009    -0.998
   6   2s1/2  1/2  -1   2     -43.01571476       180158.253     0.998
                                                      0.244    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973130       -30275.940    -0.998
   6   2p3/2 -1/2  -2   4     -35.61971985       -10092.545    -0.333
   6   2p1/2 -1/2   1   5     -36.13999761       -53012.683     0.332
   6   2p3/2  1/2  -2   3     -35.61970840        10091.429     0.333
   6   2p1/2  1/2   1   3     -36.14000882        53013.758    -0.332
   6   2p3/2  3/2  -2   2     -35.61969695        30275.981     0.998
                                                     -0.001    -0.000

   6   3s1/2 -1/2  -1  10      -3.95779416       -25419.160    -1.000
   6   3s1/2  1/2  -1   3      -3.95768070        25419.078     1.000
                                                     -0.082     0.000

   6   3p3/2 -3/2  -2  14      -2.03871988        -3606.832    -1.000
   6   3p3/2 -1/2  -2   4      -2.03868287        -1204.104    -0.332
   6   3p1/2 -1/2   1   5      -2.10023071        -6333.192     0.331
   6   3p3/2  1/2  -2   3      -2.03864591         1200.454     0.335
   6   3p1/2  1/2   1   3      -2.10026780         6336.861    -0.335
   6   3p3/2  3/2  -2   3      -2.03860899         3606.813     1.000
                                                     -0.000     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:  0.00000027

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22301023     -2312162.941    -0.990
   7   1s1/2  1/2  -1   1    -430.22301145      2312162.907     0.990
                                                     -0.034     0.000

   7   2s1/2 -1/2  -1   7     -48.06709568      -209111.152    -0.998
   7   2s1/2  1/2  -1   3     -48.06729550       209110.042     0.998
                                                     -1.110     0.000

   7   2p3/2 -3/2  -2   9     -40.12182740       -35187.006    -0.998
   7   2p3/2 -1/2  -2   3     -40.12187961       -11726.540    -0.333
   7   2p1/2 -1/2   1   5     -40.75553198       -61886.102     0.332
   7   2p3/2  1/2  -2   3     -40.12193182        11731.403     0.332
   7   2p1/2  1/2   1   3     -40.75548092        61881.430    -0.331
   7   2p3/2  3/2  -2   2     -40.12198404        35186.818     0.998
                                                      0.003     0.000

   7   3s1/2 -1/2  -1  11      -4.50478403       -29955.010    -1.000
   7   3s1/2  1/2  -1   3      -4.50525094        29955.500     1.000
                                                      0.490    -0.000

   7   3p3/2 -3/2  -2  14      -2.39698618        -4288.515    -1.000
   7   3p3/2 -1/2  -2   3      -2.39713675        -1422.460    -0.338
   7   3p1/2 -1/2   1   5      -2.47408851        -7576.464     0.338
   7   3p3/2  1/2  -2   3      -2.39728791         1436.711     0.328
   7   3p1/2  1/2   1   3      -2.47393664         7562.102    -0.328
   7   3p3/2  3/2  -2   3      -2.39743967         4288.626     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.651
                                      (S)            -0.654
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000042


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362534924
                  INT       -0.0362534924     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000019320
                  INT       -0.0000019320     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000003480
                  INT        0.0000003480     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037351965
                  INT       -0.0037351965     RAT   1.0000000000
 IT   2  spin     DNS       -0.0001044490
                  INT       -0.0001044490     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000675
                  INT       -0.0000000675     RAT   1.0000000001
 IT   3  charge   DNS        0.0111541611
                  INT        0.0111541611     RAT   1.0000000000
 IT   3  spin     DNS       -0.0001287914
                  INT       -0.0001287914     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000023304
                  INT        0.0000023304     RAT   1.0000000000
 IT   4  charge   DNS        0.0115452605
                  INT        0.0115452605     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000993596
                  INT       -0.0000993596     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000005251
                  INT        0.0000005251     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637683333
                  INT       -0.0637683333     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000234638
                  INT       -0.0000234638     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000014358
                  INT       -0.0000014358     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686320762
                  INT       -0.0686320762     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000101892
                  INT       -0.0000101892     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000032947
                  INT       -0.0000032947     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620088662
                  INT       -0.0620088662     RAT   1.0000000000
 IT   7  spin     DNS        0.0001990481
                  INT        0.0001990481     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000274009
                  INT       -0.0000274009     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199818244
 <SCF>:     TOTDOSEF    25.4204629703  TOTDOSEFX   25.4204629703

 <CHRDNS>:  TOTNOS       9.0199818244  DQ          -0.0000181756
 <CHRDNS>:  TOTDOS      25.4204629703  TOTDOSX     25.4204629703


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00001818 els.
 E_F CORRECTION      0.00000071
 NEW FERMI ENERGY    0.70186484


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.04 s     -0.00
  p    1.2469   1.5299    0.0013  -0.0000   0.00002 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0018   0.0000  -0.00003 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0004   0.0000  -0.00001  0.00000   -0.00
 sum   3.0174   2.9558    0.0036   0.0000  -0.00002 -0.00000    -0.04 v+c   -0.04
 E_band         1.28329777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.05
  p    1.9442   0.6502    0.0008  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1416   2.6149   -0.0205  -0.0006   0.00162 -0.00000     0.00 cor    0.05
  f    0.3567   0.0667    0.0004   0.0000  -0.00000  0.00000   -0.00
 sum  18.5476   3.8940   -0.0192  -0.0006   0.00161 -0.00000    -0.08 v+c   -0.04
 E_band         2.24110495 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.14 s      0.14
  p    1.7971   0.7175    0.0010  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7327   3.5963   -0.0002  -0.0014   0.00037  0.00002     0.01 cor    0.14
  f    0.3465   0.0635    0.0004   0.0000  -0.00000  0.00000   -0.00
 sum  15.9779   4.9839    0.0013  -0.0015   0.00036  0.00002    -0.13 v+c    0.00
 E_band         2.88499889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.12 s      0.10
  p    1.7423   0.7619    0.0011  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5748   4.5954    0.0079  -0.0012   0.00014  0.00001     0.01 cor    0.10
  f    0.3353   0.0606    0.0004   0.0000  -0.00000  0.00000   -0.00
 sum  13.7533   6.0596    0.0095  -0.0013   0.00013  0.00001    -0.11 v+c   -0.01
 E_band         3.50638921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0003   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.3904   0.7388    0.0010  -0.0000  -0.00002 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0115   0.0002  -0.00050 -0.00001    -0.00 cor   -0.06
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8358   3.9448    0.0129   0.0002  -0.00052 -0.00001     0.03 v+c   -0.03
 E_band         2.14752097 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0003  -0.0000  -0.00000  0.00000    -0.11 s      0.17
  p    1.3435   0.7949    0.0011  -0.0001  -0.00002  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0139  -0.0010  -0.00052  0.00001     0.01 cor    0.17
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0155  -0.0011  -0.00054  0.00001    -0.11 v+c    0.06
 E_band         2.78728642 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0003   0.0001  -0.00000 -0.00000     0.36 s     -0.65
  p    1.3429   0.8247    0.0011   0.0001  -0.00002 -0.00000    -0.00 ns     0.00
  d   22.8764   4.6099    0.0472   0.0067   0.00225 -0.00012    -0.08 cor   -0.65
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6809   6.1145    0.0487   0.0069   0.00223 -0.00012     0.28 v+c   -0.37
 E_band         3.44095408 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4205   9.0200             0.0007           -0.00002
 E_band         4.88219996 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955783225997129     
 <SCF>:   QEL    21.893993852336276     
 <SCF>:   QEL    22.983922020638946     
 <SCF>:   QEL    24.059617508980367     
 <SCF>:   QEL    21.944836748255849     
 <SCF>:   QEL    23.034460182099959     
 <SCF>:   QEL    24.114521204357274     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89399  -0.10601   0.00000    1  -0.01075   0.00753
       3   721  23  22.98392  -0.01608   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11452   0.11452  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295674

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.4979D-05     B =  1.3159D-05
     rms-error for type  2:  V =  9.8299D-05     B =  3.0522D-05
     rms-error for type  3:  V =  7.3250D-05     B =  1.7774D-05
     rms-error for type  4:  V =  2.8570D-05     B =  4.7352D-05
     rms-error for type  5:  V =  3.6468D-05     B =  1.2476D-04
     rms-error for type  6:  V =  9.8302D-06     B =  1.3447D-04
     rms-error for type  7:  V =  1.7008D-04     B =  4.1927D-05
     iter. 117     average:  V =  1.7008D-04     B =  1.3447D-04

     execution time for last iteration        13.249 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 117 ERR 0.170E-03 0.134E-03 EF  0.70186  0.00000 D  25.420 M   0.0007  -0.0000
     ETOT      -3094.24295674    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750920     2     4    core     -
          Al     1  13   2  p  1/2      -3.993971
          Al     1  13   2  p  3/2      -3.961653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613142     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123247     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679155
          Ti     2  22   2  p  3/2     -31.256152     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025407     2     2    core     -
          V      3  23   2  s  1/2     -42.980615     2     4    core     -
          V      3  23   2  p  1/2     -36.104994
          V      3  23   2  p  3/2     -35.584700     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202406     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048011     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736209
          Cr     4  24   2  p  3/2     -40.102618     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652188     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165296     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720870
          Ti     5  22   2  p  3/2     -31.297883     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059719     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140004
          V      6  23   2  p  3/2     -35.619715     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223057     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067213     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755527
          Cr     7  24   2  p  3/2     -40.121926     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474013
          Cr     7  24   3  p  3/2      -2.397214     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648102      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648073       345271.031     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092044       -23335.485    -1.000
   1   2s1/2  1/2  -1   2      -6.75092018        23335.485     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165308        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165298        -1181.174    -0.333
   1   2p1/2 -1/2   1   6      -3.99397138        -6004.536     0.333
   1   2p3/2  1/2  -2   2      -3.96165287         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397149         6004.554    -0.333
   1   2p3/2  3/2  -2   2      -3.96165277         3543.493     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    -355.61314222     -1761355.990    -0.992
   2   1s1/2  1/2  -1   1    -355.61314218      1761355.991     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12324972      -154130.466    -0.999
   2   2s1/2  1/2  -1   2     -38.12324464       154130.493     0.999
                                                      0.028    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615370       -25846.625    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615236        -8615.611    -0.333
   2   2p1/2 -1/2   1   5     -31.67915483       -45068.316     0.332
   2   2p3/2  1/2  -2   2     -31.25615101         8615.474     0.333
   2   2p1/2  1/2   1   2     -31.67915615        45068.449    -0.332
   2   2p3/2  3/2  -2   2     -31.25614967        25846.630     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140660       -21216.345    -1.000
   2   3s1/2  1/2  -1   3      -3.36139184        21216.340     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.62976166        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975682         -988.633    -0.333
   2   3p1/2 -1/2   1   5      -1.67782152        -5184.798     0.333
   2   3p3/2  1/2  -2   3      -1.62975199          988.130     0.334
   2   3p1/2  1/2   1   3      -1.67782637         5185.302    -0.333
   2   3p3/2  3/2  -2   3      -1.62974716         2965.144     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02540747     -2023733.333    -0.991
   3   1s1/2  1/2  -1   1    -392.02540739      2023733.336     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062709      -180158.126    -0.998
   3   2s1/2  1/2  -1   2     -42.98060347       180158.256     0.998
                                                      0.130    -0.000

   3   2p3/2 -3/2  -2   9     -35.58470929       -30276.156    -0.998
   3   2p3/2 -1/2  -2   3     -35.58470310       -10092.357    -0.333
   3   2p1/2 -1/2   1   5     -36.10499055       -53013.308     0.332
   3   2p3/2  1/2  -2   2     -35.58469691        10091.754     0.333
   3   2p1/2  1/2   1   2     -36.10499661        53013.890    -0.332
   3   2p3/2  3/2  -2   2     -35.58469072        30276.178     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92793542       -25384.380    -1.000
   3   3s1/2  1/2  -1   3      -3.92787423        25384.337     1.000
                                                     -0.043     0.000

   3   3p3/2 -3/2  -2  14      -2.01055208        -3598.304    -1.000
   3   3p3/2 -1/2  -2   3      -2.01053215        -1200.418    -0.332
   3   3p1/2 -1/2   1   5      -2.07192109        -6319.555     0.332
   3   3p3/2  1/2  -2   3      -2.01051223         1198.450     0.334
   3   3p1/2  1/2   1   3      -2.07194107         6321.533    -0.334
   3   3p3/2  3/2  -2   3      -2.01049232         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.090
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20240567     -2312158.899    -0.990
   4   1s1/2  1/2  -1   1    -430.20240550      2312158.902     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802052      -209108.741    -0.998
   4   2s1/2  1/2  -1   2     -48.04800161       209108.845     0.998
                                                      0.104    -0.000

   4   2p3/2 -3/2  -2   9     -40.10262589       -35186.425    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262094       -11729.042    -0.333
   4   2p1/2 -1/2   1   5     -40.73620669       -61882.701     0.332
   4   2p3/2  1/2  -2   2     -40.10261599        11728.581     0.333
   4   2p1/2  1/2   1   2     -40.73621153        61883.144    -0.332
   4   2p3/2  3/2  -2   2     -40.10261104        35186.443     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773619       -29938.312    -1.000
   4   3s1/2  1/2  -1   3      -4.48769130        29938.271     1.000
                                                     -0.041     0.000

   4   3p3/2 -3/2  -2  13      -2.38083457        -4283.979    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081997        -1428.680    -0.333
   4   3p1/2 -1/2   1   5      -2.45750234        -7560.898     0.332
   4   3p3/2  1/2  -2   3      -2.38080538         1427.304     0.334
   4   3p1/2  1/2   1   3      -2.45751700         7562.283    -0.334
   4   3p3/2  3/2  -2   3      -2.38079079         4283.970     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.067
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218865     -1761353.439    -0.992
   5   1s1/2  1/2  -1   1    -355.65218814      1761353.440     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528982      -154128.556    -0.999
   5   2s1/2  1/2  -1   2     -38.16530148       154128.488     0.999
                                                     -0.067     0.000

   5   2p3/2 -3/2  -2  10     -31.29787823       -25845.788    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788123        -8615.107    -0.333
   5   2p1/2 -1/2   1   5     -31.72087134       -45067.027     0.332
   5   2p3/2  1/2  -2   2     -31.29788424         8615.414     0.333
   5   2p1/2  1/2   1   2     -31.72086840        45066.731    -0.332
   5   2p3/2  3/2  -2   2     -31.29788724        25845.777     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522496       -21263.465    -1.000
   5   3s1/2  1/2  -1   3      -3.39525983        21263.473     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108748        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109897         -991.448    -0.334
   5   3p1/2 -1/2   1   5      -1.70940478        -5204.361     0.334
   5   3p3/2  1/2  -2   3      -1.66111046          992.641     0.333
   5   3p1/2  1/2   1   3      -1.70939327         5203.166    -0.332
   5   3p3/2  3/2  -2   3      -1.66112196         2976.133     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.058
                                      (S)            -0.058
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000022

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971900     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05971908      2023733.742     0.991
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575584      -180158.039    -0.998
   6   2s1/2  1/2  -1   2     -43.01571790       180158.251     0.998
                                                      0.211    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973020       -30275.946    -0.998
   6   2p3/2 -1/2  -2   4     -35.61972027       -10092.472    -0.333
   6   2p1/2 -1/2   1   5     -36.13999962       -53012.761     0.332
   6   2p3/2  1/2  -2   3     -35.61971035        10091.504     0.333
   6   2p1/2  1/2   1   3     -36.14000933        53013.693    -0.332
   6   2p3/2  3/2  -2   2     -35.61970043        30275.982     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95778643       -25419.150    -1.000
   6   3s1/2  1/2  -1   3      -3.95768814        25419.079     1.000
                                                     -0.071     0.000

   6   3p3/2 -3/2  -2  14      -2.03871242        -3606.830    -1.000
   6   3p3/2 -1/2  -2   3      -2.03868038        -1203.858    -0.332
   6   3p1/2 -1/2   1   5      -2.10023314        -6333.437     0.332
   6   3p3/2  1/2  -2   3      -2.03864836         1200.697     0.335
   6   3p1/2  1/2   1   3      -2.10026526         6336.615    -0.334
   6   3p3/2  3/2  -2   3      -2.03861638         3606.814     1.000
                                                     -0.000     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:  0.00000024

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22305662     -2312162.978    -0.990
   7   1s1/2  1/2  -1   1    -430.22305744      2312162.955     0.990
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -48.06714418      -209111.038    -0.998
   7   2s1/2  1/2  -1   3     -48.06728146       209110.276     0.998
                                                     -0.763     0.000

   7   2p3/2 -3/2  -2   9     -40.12187247       -35186.990    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190834       -11727.305    -0.333
   7   2p1/2 -1/2   1   5     -40.75554481       -61885.395     0.332
   7   2p3/2  1/2  -2   3     -40.12194421        11730.646     0.332
   7   2p1/2  1/2   1   3     -40.75550973        61882.186    -0.331
   7   2p3/2  3/2  -2   2     -40.12198008        35186.861     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  11      -4.50485783       -29955.100    -1.000
   7   3s1/2  1/2  -1   3      -4.50517860        29955.437     1.000
                                                      0.338    -0.000

   7   3p3/2 -3/2  -2  14      -2.39705774        -4288.536    -1.000
   7   3p3/2 -1/2  -2   3      -2.39716130        -1424.659    -0.337
   7   3p1/2 -1/2   1   5      -2.47406506        -7574.254     0.337
   7   3p3/2  1/2  -2   3      -2.39726514         1434.448     0.330
   7   3p1/2  1/2   1   3      -2.47396073         7564.388    -0.329
   7   3p3/2  3/2  -2   3      -2.39736926         4288.612     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.446
                                      (S)            -0.448
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000029


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362537721
                  INT       -0.0362537721     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000013328
                  INT       -0.0000013328     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002292
                  INT        0.0000002292     RAT   0.9999999999
 IT   2  charge   DNS       -0.0037347311
                  INT       -0.0037347311     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000681976
                  INT       -0.0000681976     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001238
                  INT       -0.0000001238     RAT   0.9999999999
 IT   3  charge   DNS        0.0111537072
                  INT        0.0111537072     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000855523
                  INT       -0.0000855523     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015865
                  INT        0.0000015865     RAT   1.0000000000
 IT   4  charge   DNS        0.0115444007
                  INT        0.0115444007     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000659652
                  INT       -0.0000659652     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003858
                  INT        0.0000003858     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637689923
                  INT       -0.0637689923     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000153904
                  INT       -0.0000153904     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000010327
                  INT       -0.0000010327     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686331158
                  INT       -0.0686331158     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000089818
                  INT       -0.0000089818     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000018084
                  INT       -0.0000018084     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620108981
                  INT       -0.0620108981     RAT   1.0000000000
 IT   7  spin     DNS        0.0001350751
                  INT        0.0001350751     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000185442
                  INT       -0.0000185442     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199912342
 <SCF>:     TOTDOSEF    25.4203288225  TOTDOSEFX   25.4203288225

 <CHRDNS>:  TOTNOS       9.0199912342  DQ          -0.0000087658
 <CHRDNS>:  TOTDOS      25.4203288225  TOTDOSX     25.4203288225


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000877 els.
 E_F CORRECTION      0.00000034
 NEW FERMI ENERGY    0.70186519


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.03 s     -0.00
  p    1.2469   1.5299    0.0009  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0012   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.0174   2.9558    0.0024   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28329859 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    1.9442   0.6502    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1413   2.6149   -0.0139  -0.0003   0.00110 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5473   3.8940   -0.0131  -0.0003   0.00110 -0.00000    -0.05 v+c   -0.02
 E_band         2.24110723 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    1.7970   0.7175    0.0006  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7325   3.5963   -0.0002  -0.0009   0.00026  0.00001     0.01 cor    0.09
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9776   4.9839    0.0007  -0.0009   0.00025  0.00001    -0.09 v+c    0.00
 E_band         2.88500271 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.07
  p    1.7422   0.7619    0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5746   4.5954    0.0053  -0.0008   0.00009  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7531   6.0596    0.0063  -0.0009   0.00009  0.00001    -0.07 v+c   -0.00
 E_band         3.50639306 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.3904   0.7388    0.0007  -0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0079   0.0002  -0.00034 -0.00001    -0.00 cor   -0.06
  f    0.2859   0.0697    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0088   0.0002  -0.00035 -0.00001     0.03 v+c   -0.03
 E_band         2.14752283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000  0.00000    -0.10 s      0.14
  p    1.3435   0.7949    0.0007  -0.0000  -0.00002  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0083  -0.0009  -0.00033  0.00001     0.01 cor    0.14
  f    0.2742   0.0666    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0093  -0.0010  -0.00035  0.00001    -0.09 v+c    0.06
 E_band         2.78728816 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.24 s     -0.45
  p    1.3429   0.8247    0.0007   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8766   4.6099    0.0318   0.0046   0.00154 -0.00008    -0.05 cor   -0.45
  f    0.2630   0.0637    0.0001  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6810   6.1145    0.0328   0.0047   0.00153 -0.00008     0.19 v+c   -0.25
 E_band         3.44094603 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0005           -0.00001
 E_band         4.88220181 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955783668114661     
 <SCF>:   QEL    21.893995939135255     
 <SCF>:   QEL    22.983927449032567     
 <SCF>:   QEL    24.059621919609750     
 <SCF>:   QEL    21.944839133163821     
 <SCF>:   QEL    23.034461408065958     
 <SCF>:   QEL    24.114503499373630     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295674

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.0299D-05     B =  1.2367D-05
     rms-error for type  2:  V =  9.7701D-05     B =  4.0512D-05
     rms-error for type  3:  V =  2.6164D-05     B =  1.9769D-05
     rms-error for type  4:  V =  1.7100D-05     B =  3.4679D-05
     rms-error for type  5:  V =  2.3760D-05     B =  1.1948D-04
     rms-error for type  6:  V =  2.8494D-05     B =  1.1138D-04
     rms-error for type  7:  V =  3.8253D-05     B =  2.9082D-05
     iter. 118     average:  V =  9.7701D-05     B =  1.1948D-04

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 118 ERR 0.977E-04 0.119E-03 EF  0.70187  0.00000 D  25.420 M   0.0005  -0.0000
     ETOT      -3094.24295674    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750921     2     4    core     -
          Al     1  13   2  p  1/2      -3.993972
          Al     1  13   2  p  3/2      -3.961653     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613146     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123249     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679157
          Ti     2  22   2  p  3/2     -31.256153     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025412     2     2    core     -
          V      3  23   2  s  1/2     -42.980617     2     4    core     -
          V      3  23   2  p  1/2     -36.104995
          V      3  23   2  p  3/2     -35.584702     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202411     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048012     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736211
          Cr     4  24   2  p  3/2     -40.102620     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652189     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165295     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720870
          Ti     5  22   2  p  3/2     -31.297883     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059720     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140004
          V      6  23   2  p  3/2     -35.619715     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223061     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067213     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755528
          Cr     7  24   2  p  3/2     -40.121927     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648086      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648059       345271.030     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092090       -23335.485    -1.000
   1   2s1/2  1/2  -1   2      -6.75092065        23335.484     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165348        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165339        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397180        -6004.536     0.333
   1   2p3/2  1/2  -2   2      -3.96165329         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397190         6004.553    -0.333
   1   2p3/2  3/2  -2   2      -3.96165320         3543.493     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    -355.61314623     -1761355.994    -0.992
   2   1s1/2  1/2  -1   1    -355.61314619      1761355.994     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325111      -154130.470    -0.999
   2   2s1/2  1/2  -1   2     -38.12324617       154130.497     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615538       -25846.626    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615407        -8615.610    -0.333
   2   2p1/2 -1/2   1   5     -31.67915660       -45068.319     0.332
   2   2p3/2  1/2  -2   2     -31.25615276         8615.476     0.333
   2   2p1/2  1/2   1   2     -31.67915788        45068.449    -0.332
   2   2p3/2  3/2  -2   2     -31.25615146        25846.631     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140664       -21216.346    -1.000
   2   3s1/2  1/2  -1   3      -3.36139228        21216.341     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.62976170        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975700         -988.626    -0.333
   2   3p1/2 -1/2   1   5      -1.67782183        -5184.805     0.333
   2   3p3/2  1/2  -2   3      -1.62975229          988.137     0.333
   2   3p1/2  1/2   1   3      -1.67782654         5185.295    -0.333
   2   3p3/2  3/2  -2   3      -1.62974759         2965.144     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:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02541174     -2023733.337    -0.991
   3   1s1/2  1/2  -1   1    -392.02541167      2023733.340     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062857      -180158.131    -0.998
   3   2s1/2  1/2  -1   2     -42.98060511       180158.261     0.998
                                                      0.130    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471109       -30276.157    -0.998
   3   2p3/2 -1/2  -2   3     -35.58470495       -10092.356    -0.333
   3   2p1/2 -1/2   1   5     -36.10499246       -53013.312     0.332
   3   2p3/2  1/2  -2   2     -35.58469880        10091.756     0.333
   3   2p1/2  1/2   1   2     -36.10499848        53013.890    -0.332
   3   2p3/2  3/2  -2   2     -35.58469265        30276.179     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92793527       -25384.381    -1.000
   3   3s1/2  1/2  -1   3      -3.92787449        25384.338     1.000
                                                     -0.043     0.000

   3   3p3/2 -3/2  -2  14      -2.01055192        -3598.304    -1.000
   3   3p3/2 -1/2  -2   3      -2.01053212        -1200.412    -0.332
   3   3p1/2 -1/2   1   5      -2.07192121        -6319.562     0.332
   3   3p3/2  1/2  -2   3      -2.01051234         1198.457     0.334
   3   3p1/2  1/2   1   3      -2.07194105         6321.527    -0.334
   3   3p3/2  3/2  -2   3      -2.01049257         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.089
                                      (S)             0.090
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000018

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20241113     -2312158.906    -0.990
   4   1s1/2  1/2  -1   1    -430.20241095      2312158.909     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802272      -209108.744    -0.998
   4   2s1/2  1/2  -1   2     -48.04800223       209108.857     0.998
                                                      0.113    -0.000

   4   2p3/2 -3/2  -2   9     -40.10262836       -35186.426    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262300       -11729.061    -0.333
   4   2p1/2 -1/2   1   5     -40.73620838       -61882.686     0.332
   4   2p3/2  1/2  -2   2     -40.10261764        11728.563     0.333
   4   2p1/2  1/2   1   2     -40.73621362        61883.165    -0.332
   4   2p3/2  3/2  -2   2     -40.10261229        35186.445     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773800       -29938.314    -1.000
   4   3s1/2  1/2  -1   3      -4.48768946        29938.269     1.000
                                                     -0.045     0.000

   4   3p3/2 -3/2  -2  13      -2.38083633        -4283.980    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082056        -1428.735    -0.333
   4   3p1/2 -1/2   1   5      -2.45750176        -7560.842     0.332
   4   3p3/2  1/2  -2   3      -2.38080479         1427.249     0.334
   4   3p1/2  1/2   1   3      -2.45751759         7562.339    -0.334
   4   3p3/2  3/2  -2   3      -2.38078904         4283.970     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.072
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218941     -1761353.441    -0.992
   5   1s1/2  1/2  -1   1    -355.65218892      1761353.442     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528974      -154128.556    -0.999
   5   2s1/2  1/2  -1   2     -38.16530122       154128.490     0.999
                                                     -0.066     0.000

   5   2p3/2 -3/2  -2  10     -31.29787821       -25845.789    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788117        -8615.110    -0.333
   5   2p1/2 -1/2   1   5     -31.72087124       -45067.025     0.332
   5   2p3/2  1/2  -2   2     -31.29788413         8615.412     0.333
   5   2p1/2  1/2   1   2     -31.72086834        45066.734    -0.332
   5   2p3/2  3/2  -2   2     -31.29788709        25845.777     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522519       -21263.464    -1.000
   5   3s1/2  1/2  -1   3      -3.39525954        21263.473     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108771        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109903         -991.457    -0.334
   5   3p1/2 -1/2   1   5      -1.70940466        -5204.352     0.334
   5   3p3/2  1/2  -2   3      -1.66111035          992.632     0.333
   5   3p1/2  1/2   1   3      -1.70939333         5203.175    -0.332
   5   3p3/2  3/2  -2   3      -1.66112168         2976.133     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000022

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05971997     -2023733.740    -0.991
   6   1s1/2  1/2  -1   1    -392.05972005      2023733.744     0.991
                                                      0.005    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575489      -180158.045    -0.998
   6   2s1/2  1/2  -1   2     -43.01571840       180158.248     0.998
                                                      0.203    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972951       -30275.947    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971997       -10092.454    -0.333
   6   2p1/2 -1/2   1   5     -36.13999970       -53012.780     0.332
   6   2p3/2  1/2  -2   3     -35.61971043        10091.523     0.333
   6   2p1/2  1/2   1   3     -36.14000904        53013.676    -0.332
   6   2p3/2  3/2  -2   2     -35.61970088        30275.982     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95778448       -25419.148    -1.000
   6   3s1/2  1/2  -1   3      -3.95768995        25419.079     1.000
                                                     -0.068     0.000

   6   3p3/2 -3/2  -2  14      -2.03871054        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867972        -1203.797    -0.332
   6   3p1/2 -1/2   1   5      -2.10023370        -6333.498     0.332
   6   3p3/2  1/2  -2   3      -2.03864893         1200.757     0.335
   6   3p1/2  1/2   1   3      -2.10026459         6336.554    -0.334
   6   3p3/2  3/2  -2   3      -2.03861817         3606.814     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.139
                                      (S)             0.139
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000023

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22306041     -2312162.984    -0.990
   7   1s1/2  1/2  -1   1    -430.22306121      2312162.961     0.990
                                                     -0.023     0.000

   7   2s1/2 -1/2  -1   7     -48.06714598      -209111.036    -0.998
   7   2s1/2  1/2  -1   3     -48.06728014       209110.291     0.998
                                                     -0.746     0.000

   7   2p3/2 -3/2  -2   9     -40.12187432       -35186.990    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190937       -11727.344    -0.333
   7   2p1/2 -1/2   1   5     -40.75554507       -61885.361     0.332
   7   2p3/2  1/2  -2   3     -40.12194443        11730.608     0.332
   7   2p1/2  1/2   1   3     -40.75551079        61882.225    -0.331
   7   2p3/2  3/2  -2   2     -40.12197949        35186.864     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  11      -4.50486088       -29955.101    -1.000
   7   3s1/2  1/2  -1   3      -4.50517443        29955.431     1.000
                                                      0.330    -0.000

   7   3p3/2 -3/2  -2  14      -2.39706075        -4288.536    -1.000
   7   3p3/2 -1/2  -2   3      -2.39716199        -1424.767    -0.337
   7   3p1/2 -1/2   1   5      -2.47406338        -7574.143     0.337
   7   3p3/2  1/2  -2   3      -2.39726350         1434.337     0.330
   7   3p1/2  1/2   1   3      -2.47396139         7564.499    -0.329
   7   3p3/2  3/2  -2   3      -2.39736528         4288.611     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.437
                                      (S)            -0.438
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362539009
                  INT       -0.0362539009     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000012085
                  INT       -0.0000012085     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002248
                  INT        0.0000002248     RAT   1.0000000002
 IT   2  charge   DNS       -0.0037343740
                  INT       -0.0037343740     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000671622
                  INT       -0.0000671622     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000882
                  INT       -0.0000000882     RAT   0.9999999999
 IT   3  charge   DNS        0.0111534999
                  INT        0.0111534999     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000841550
                  INT       -0.0000841550     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000015674
                  INT        0.0000015674     RAT   1.0000000000
 IT   4  charge   DNS        0.0115439586
                  INT        0.0115439586     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000643656
                  INT       -0.0000643656     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003408
                  INT        0.0000003408     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637693396
                  INT       -0.0637693396     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000147041
                  INT       -0.0000147041     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000010029
                  INT       -0.0000010029     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686336080
                  INT       -0.0686336080     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000078205
                  INT       -0.0000078205     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000018111
                  INT       -0.0000018111     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620116291
                  INT       -0.0620116291     RAT   1.0000000000
 IT   7  spin     DNS        0.0001335579
                  INT        0.0001335579     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000181676
                  INT       -0.0000181676     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199966254
 <SCF>:     TOTDOSEF    25.4202626425  TOTDOSEFX   25.4202626425

 <CHRDNS>:  TOTNOS       9.0199966254  DQ          -0.0000033746
 <CHRDNS>:  TOTDOS      25.4202626425  TOTDOSX     25.4202626425


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000337 els.
 E_F CORRECTION      0.00000013
 NEW FERMI ENERGY    0.70186532


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0009  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0012   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0003   0.0000  -0.00001  0.00000   -0.00
 sum   3.0174   2.9558    0.0023   0.0000  -0.00002 -0.00000    -0.03 v+c   -0.03
 E_band         1.28329889 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.02
  p    1.9442   0.6502    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1412   2.6149   -0.0136  -0.0003   0.00108 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0128  -0.0003   0.00108 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111126 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.09 s      0.09
  p    1.7970   0.7175    0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0001  -0.0009   0.00024  0.00001     0.01 cor    0.09
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0008  -0.0009   0.00024  0.00001    -0.08 v+c    0.00
 E_band         2.88500478 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.07
  p    1.7422   0.7619    0.0007  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0054  -0.0009   0.00008  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0064  -0.0009   0.00007  0.00001    -0.07 v+c   -0.00
 E_band         3.50639457 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.3903   0.7388    0.0007  -0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0078   0.0002  -0.00034 -0.00001    -0.00 cor   -0.06
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0087   0.0002  -0.00035 -0.00001     0.03 v+c   -0.03
 E_band         2.14752354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000  0.00000    -0.09 s      0.14
  p    1.3435   0.7949    0.0007  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0083  -0.0009  -0.00033  0.00001     0.01 cor    0.14
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0093  -0.0009  -0.00035  0.00001    -0.09 v+c    0.05
 E_band         2.78728907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.24 s     -0.44
  p    1.3429   0.8247    0.0007   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8766   4.6098    0.0312   0.0045   0.00151 -0.00008    -0.05 cor   -0.44
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6811   6.1145    0.0322   0.0046   0.00150 -0.00008     0.19 v+c   -0.25
 E_band         3.44094148 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0004           -0.00001
 E_band         4.88220243 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955783887296251     
 <SCF>:   QEL    21.894002100370251     
 <SCF>:   QEL    22.983930149183909     
 <SCF>:   QEL    24.059623711929806     
 <SCF>:   QEL    21.944839749396365     
 <SCF>:   QEL    23.034462308077401     
 <SCF>:   QEL    24.114495524034083     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295675

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  3.0778D-05     B =  1.2095D-05
     rms-error for type  2:  V =  3.8664D-05     B =  3.9867D-05
     rms-error for type  3:  V =  1.3659D-05     B =  1.8699D-05
     rms-error for type  4:  V =  2.0935D-05     B =  3.2045D-05
     rms-error for type  5:  V =  4.2268D-05     B =  1.1650D-04
     rms-error for type  6:  V =  5.1447D-05     B =  1.0861D-04
     rms-error for type  7:  V =  1.1497D-04     B =  2.8936D-05
     iter. 119     average:  V =  1.1497D-04     B =  1.1650D-04

     execution time for last iteration        13.237 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 119 ERR 0.115E-03 0.117E-03 EF  0.70187  0.00000 D  25.420 M   0.0004  -0.0000
     ETOT      -3094.24295675    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750921     2     4    core     -
          Al     1  13   2  p  1/2      -3.993972
          Al     1  13   2  p  3/2      -3.961654     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613151     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123250     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679159
          Ti     2  22   2  p  3/2     -31.256155     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025417     2     2    core     -
          V      3  23   2  s  1/2     -42.980619     2     4    core     -
          V      3  23   2  p  1/2     -36.104998
          V      3  23   2  p  3/2     -35.584704     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202418     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736214
          Cr     4  24   2  p  3/2     -40.102623     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652189     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165295     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720869
          Ti     5  22   2  p  3/2     -31.297882     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059721     2     2    core     -
          V      6  23   2  s  1/2     -43.015736     2     4    core     -
          V      6  23   2  p  1/2     -36.140004
          V      6  23   2  p  3/2     -35.619715     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223068     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067215     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755531
          Cr     7  24   2  p  3/2     -40.121930     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648092      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648067       345271.030     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75092140       -23335.485    -1.000
   1   2s1/2  1/2  -1   2      -6.75092118        23335.485     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165394        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165386        -1181.172    -0.333
   1   2p1/2 -1/2   1   6      -3.99397228        -6004.537     0.333
   1   2p3/2  1/2  -2   2      -3.96165377         1181.157     0.333
   1   2p1/2  1/2   1   2      -3.99397237         6004.553    -0.333
   1   2p3/2  3/2  -2   2      -3.96165369         3543.493     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    -355.61315118     -1761355.999    -0.992
   2   1s1/2  1/2  -1   1    -355.61315114      1761355.999     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325234      -154130.478    -0.999
   2   2s1/2  1/2  -1   2     -38.12324805       154130.501     0.999
                                                      0.023    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615704       -25846.628    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615590        -8615.601    -0.333
   2   2p1/2 -1/2   1   5     -31.67915863       -45068.330     0.332
   2   2p3/2  1/2  -2   6     -31.25615477         8615.485     0.333
   2   2p1/2  1/2   1   2     -31.67915974        45068.443    -0.332
   2   2p3/2  3/2  -2   2     -31.25615364        25846.632     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140563       -21216.347    -1.000
   2   3s1/2  1/2  -1   3      -3.36139319        21216.342     1.000
                                                     -0.005     0.000

   2   3p3/2 -3/2  -2  14      -1.62976071        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975664         -988.593    -0.333
   2   3p1/2 -1/2   1   5      -1.67782211        -5184.839     0.333
   2   3p3/2  1/2  -2   3      -1.62975257          988.170     0.333
   2   3p1/2  1/2   1   3      -1.67782619         5185.262    -0.333
   2   3p3/2  3/2  -2   3      -1.62974851         2965.144     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   8    -392.02541699     -2023733.342    -0.991
   3   1s1/2  1/2  -1   1    -392.02541693      2023733.345     0.991
                                                      0.003    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062948      -180158.143    -0.998
   3   2s1/2  1/2  -1   2     -42.98060771       180158.263     0.998
                                                      0.120    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471256       -30276.159    -0.998
   3   2p3/2 -1/2  -2   3     -35.58470686       -10092.335    -0.333
   3   2p1/2 -1/2   1   5     -36.10499485       -53013.336     0.332
   3   2p3/2  1/2  -2   2     -35.58470116        10091.778     0.333
   3   2p1/2  1/2   1   2     -36.10500043        53013.871    -0.332
   3   2p3/2  3/2  -2   2     -35.58469545        30276.180     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92793302       -25384.381    -1.000
   3   3s1/2  1/2  -1   3      -3.92787666        25384.341     1.000
                                                     -0.040     0.000

   3   3p3/2 -3/2  -2  14      -2.01054972        -3598.304    -1.000
   3   3p3/2 -1/2  -2   3      -2.01053137        -1200.341    -0.332
   3   3p1/2 -1/2   1   5      -2.07192190        -6319.635     0.332
   3   3p3/2  1/2  -2   3      -2.01051303         1198.528     0.334
   3   3p1/2  1/2   1   3      -2.07194030         6321.456    -0.334
   3   3p3/2  3/2  -2   3      -2.01049470         3598.295     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.083
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000016

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20241835     -2312158.914    -0.990
   4   1s1/2  1/2  -1   1    -430.20241819      2312158.917     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802400      -209108.758    -0.998
   4   2s1/2  1/2  -1   2     -48.04800512       209108.862     0.998
                                                      0.104    -0.000

   4   2p3/2 -3/2  -2   9     -40.10263037       -35186.429    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262544       -11729.043    -0.333
   4   2p1/2 -1/2   1   5     -40.73621128       -61882.709     0.332
   4   2p3/2  1/2  -2   2     -40.10262050        11728.583     0.333
   4   2p1/2  1/2   1   2     -40.73621611        61883.151    -0.332
   4   2p3/2  3/2  -2   2     -40.10261556        35186.447     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773611       -29938.313    -1.000
   4   3s1/2  1/2  -1   3      -4.48769138        29938.272     1.000
                                                     -0.041     0.000

   4   3p3/2 -3/2  -2  13      -2.38083451        -4283.980    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081997        -1428.677    -0.333
   4   3p1/2 -1/2   1   5      -2.45750241        -7560.901     0.332
   4   3p3/2  1/2  -2   3      -2.38080544         1427.307     0.334
   4   3p1/2  1/2   1   3      -2.45751700         7562.280    -0.334
   4   3p3/2  3/2  -2   3      -2.38079092         4283.970     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.066
                                      (S)             0.066
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65218966     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65218918      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16528920      -154128.557    -0.999
   5   2s1/2  1/2  -1   2     -38.16530062       154128.491     0.999
                                                     -0.066     0.000

   5   2p3/2 -3/2  -2  10     -31.29787773       -25845.789    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788068        -8615.110    -0.333
   5   2p1/2 -1/2   1   5     -31.72087073       -45067.025     0.332
   5   2p3/2  1/2  -2   2     -31.29788362         8615.412     0.333
   5   2p1/2  1/2   1   2     -31.72086785        45066.735    -0.332
   5   2p3/2  3/2  -2   2     -31.29788656        25845.778     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522515       -21263.463    -1.000
   5   3s1/2  1/2  -1   3      -3.39525931        21263.472     1.000
                                                      0.009    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108770        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109896         -991.460    -0.334
   5   3p1/2 -1/2   1   5      -1.70940452        -5204.349     0.334
   5   3p3/2  1/2  -2   3      -1.66111022          992.629     0.333
   5   3p1/2  1/2   1   3      -1.70939325         5203.178    -0.332
   5   3p3/2  3/2  -2   3      -1.66112148         2976.133     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.057
                                      (S)            -0.057
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000022

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972091     -2023733.742    -0.991
   6   1s1/2  1/2  -1   1    -392.05972099      2023733.746     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575432      -180158.048    -0.998
   6   2s1/2  1/2  -1   2     -43.01571827       180158.249     0.998
                                                      0.201    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972911       -30275.948    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971968       -10092.448    -0.333
   6   2p1/2 -1/2   1   5     -36.13999953       -53012.786     0.332
   6   2p3/2  1/2  -2   3     -35.61971025        10091.529     0.333
   6   2p1/2  1/2   1   3     -36.14000876        53013.671    -0.332
   6   2p3/2  3/2  -2   2     -35.61970083        30275.982     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95778380       -25419.146    -1.000
   6   3s1/2  1/2  -1   3      -3.95769042        25419.078     1.000
                                                     -0.068     0.000

   6   3p3/2 -3/2  -2  14      -2.03870990        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867945        -1203.779    -0.332
   6   3p1/2 -1/2   1   5      -2.10023381        -6333.516     0.332
   6   3p3/2  1/2  -2   3      -2.03864904         1200.775     0.335
   6   3p1/2  1/2   1   3      -2.10026432         6336.535    -0.334
   6   3p3/2  3/2  -2   3      -2.03861865         3606.814     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.137
                                      (S)             0.138
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000022

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22306750     -2312162.990    -0.990
   7   1s1/2  1/2  -1   1    -430.22306825      2312162.969     0.990
                                                     -0.021     0.000

   7   2s1/2 -1/2  -1   7     -48.06715258      -209111.021    -0.998
   7   2s1/2  1/2  -1   3     -48.06727768       209110.326     0.998
                                                     -0.695     0.000

   7   2p3/2 -3/2  -2   9     -40.12188050       -35186.988    -0.998
   7   2p3/2 -1/2  -2   3     -40.12191318       -11727.455    -0.333
   7   2p1/2 -1/2   1   5     -40.75554659       -61885.259     0.332
   7   2p3/2  1/2  -2   3     -40.12194587        11730.499     0.333
   7   2p1/2  1/2   1   3     -40.75551462        61882.335    -0.331
   7   2p3/2  3/2  -2   2     -40.12197856        35186.871     0.998
                                                      0.002     0.000

   7   3s1/2 -1/2  -1  11      -4.50487145       -29955.112    -1.000
   7   3s1/2  1/2  -1   3      -4.50516382        29955.420     1.000
                                                      0.308    -0.000

   7   3p3/2 -3/2  -2  14      -2.39707105        -4288.539    -1.000
   7   3p3/2 -1/2  -2   3      -2.39716547        -1425.087    -0.336
   7   3p1/2 -1/2   1   5      -2.47405991        -7573.821     0.336
   7   3p3/2  1/2  -2   3      -2.39726012         1434.010     0.330
   7   3p1/2  1/2   1   3      -2.47396481         7564.829    -0.330
   7   3p3/2  3/2  -2   3      -2.39735500         4288.608     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.407
                                      (S)            -0.409
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362539393
                  INT       -0.0362539393     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010998
                  INT       -0.0000010998     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000002068
                  INT        0.0000002068     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037343670
                  INT       -0.0037343670     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000618817
                  INT       -0.0000618817     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000869
                  INT       -0.0000000869     RAT   1.0000000004
 IT   3  charge   DNS        0.0111533862
                  INT        0.0111533862     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000776478
                  INT       -0.0000776478     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000014564
                  INT        0.0000014564     RAT   1.0000000000
 IT   4  charge   DNS        0.0115438049
                  INT        0.0115438049     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000593366
                  INT       -0.0000593366     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000003270
                  INT        0.0000003270     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637694361
                  INT       -0.0637694361     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000134574
                  INT       -0.0000134574     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000009457
                  INT       -0.0000009457     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686337318
                  INT       -0.0686337318     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000076852
                  INT       -0.0000076852     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000015724
                  INT       -0.0000015724     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117743
                  INT       -0.0620117743     RAT   1.0000000000
 IT   7  spin     DNS        0.0001242542
                  INT        0.0001242542     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000168598
                  INT       -0.0000168598     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199980244
 <SCF>:     TOTDOSEF    25.4202540848  TOTDOSEFX   25.4202540848

 <CHRDNS>:  TOTNOS       9.0199980244  DQ          -0.0000019756
 <CHRDNS>:  TOTDOS      25.4202540848  TOTDOSX     25.4202540848


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000198 els.
 E_F CORRECTION      0.00000008
 NEW FERMI ENERGY    0.70186540


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0008  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0011   0.0000  -0.00002 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00001  0.00000   -0.00
 sum   3.0174   2.9558    0.0021   0.0000  -0.00002 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329908 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1051   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0126  -0.0003   0.00100 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0118  -0.0003   0.00100 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7970   0.7175    0.0006  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0001  -0.0008   0.00022  0.00001     0.01 cor    0.08
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0008  -0.0009   0.00022  0.00001    -0.08 v+c    0.01
 E_band         2.88500487 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    1.7422   0.7619    0.0006  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0050  -0.0008   0.00007  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0059  -0.0008   0.00007  0.00001    -0.07 v+c   -0.00
 E_band         3.50639474 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002   0.0000  -0.00000 -0.00000     0.03 s     -0.06
  p    1.3903   0.7388    0.0006  -0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0072   0.0002  -0.00031 -0.00001    -0.00 cor   -0.06
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0081   0.0002  -0.00032 -0.00001     0.03 v+c   -0.03
 E_band         2.14752368 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000  0.00000    -0.09 s      0.14
  p    1.3435   0.7949    0.0007  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0074  -0.0009  -0.00030  0.00001     0.01 cor    0.14
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0084  -0.0009  -0.00032  0.00001    -0.08 v+c    0.05
 E_band         2.78728934 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.22 s     -0.41
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8766   4.6098    0.0289   0.0042   0.00141 -0.00007    -0.05 cor   -0.41
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6811   6.1145    0.0298   0.0043   0.00140 -0.00007     0.18 v+c   -0.23
 E_band         3.44094211 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0004           -0.00001
 E_band         4.88220289 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955783938806393     
 <SCF>:   QEL    21.894002176570591     
 <SCF>:   QEL    22.983929885833476     
 <SCF>:   QEL    24.059623475599142     
 <SCF>:   QEL    21.944839573690313     
 <SCF>:   QEL    23.034462241890793     
 <SCF>:   QEL    24.114496367518466     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295675

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  3.0298D-05     B =  1.1911D-05
     rms-error for type  2:  V =  3.7227D-05     B =  4.0369D-05
     rms-error for type  3:  V =  1.5566D-05     B =  1.8436D-05
     rms-error for type  4:  V =  2.0969D-05     B =  3.0406D-05
     rms-error for type  5:  V =  3.7923D-05     B =  1.1514D-04
     rms-error for type  6:  V =  4.8477D-05     B =  1.0624D-04
     rms-error for type  7:  V =  1.0213D-04     B =  2.6870D-05
     iter. 120     average:  V =  1.0213D-04     B =  1.1514D-04

     execution time for last iteration        13.245 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 120 ERR 0.102E-03 0.115E-03 EF  0.70187  0.00000 D  25.420 M   0.0004  -0.0000
     ETOT      -3094.24295675    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613167     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123255     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679165
          Ti     2  22   2  p  3/2     -31.256161     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025434     2     2    core     -
          V      3  23   2  s  1/2     -42.980624     2     4    core     -
          V      3  23   2  p  1/2     -36.105004
          V      3  23   2  p  3/2     -35.584711     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202444     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048021     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736222
          Cr     4  24   2  p  3/2     -40.102631     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652193     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165293     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720868
          Ti     5  22   2  p  3/2     -31.297881     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661104     6    18    core     -

          V      6  23   1  s  1/2    -392.059728     2     2    core     -
          V      6  23   2  s  1/2     -43.015736     2     4    core     -
          V      6  23   2  p  1/2     -36.140005
          V      6  23   2  p  3/2     -35.619715     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223095     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067223     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755541
          Cr     7  24   2  p  3/2     -40.121939     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648131      -345271.029    -0.997
   1   1s1/2  1/2  -1   1    -109.38648118       345271.029     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75092482       -23335.485    -1.000
   1   2s1/2  1/2  -1   2      -6.75092471        23335.485     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165707        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165704        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397550        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165700         1181.161     0.333
   1   2p1/2  1/2   1   2      -3.99397554         6004.548    -0.333
   1   2p3/2  3/2  -2   1      -3.96165696         3543.493     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    -355.61316684     -1761356.015    -0.992
   2   1s1/2  1/2  -1   1    -355.61316684      1761356.015     0.992
                                                     -0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325509      -154130.506    -0.999
   2   2s1/2  1/2  -1   2     -38.12325398       154130.512     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.25616132       -25846.634    -0.998
   2   2p3/2 -1/2  -2   3     -31.25616102        -8615.560    -0.333
   2   2p1/2 -1/2   1   5     -31.67916467       -45068.380     0.332
   2   2p3/2  1/2  -2   2     -31.25616073         8615.530     0.333
   2   2p1/2  1/2   1   2     -31.67916496        45068.409    -0.332
   2   2p3/2  3/2  -2   1     -31.25616044        25846.635     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140061       -21216.346    -1.000
   2   3s1/2  1/2  -1   2      -3.36139757        21216.344     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975580        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975483         -988.432    -0.333
   2   3p1/2 -1/2   1   5      -1.67782341        -5185.000     0.333
   2   3p3/2  1/2  -2   2      -1.62975386          988.331     0.333
   2   3p1/2  1/2   1   2      -1.67782438         5185.102    -0.333
   2   3p3/2  3/2  -2   2      -1.62975289         2965.144     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02543421     -2023733.360    -0.991
   3   1s1/2  1/2  -1   1    -392.02543421      2023733.362     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98063035      -180158.190    -0.998
   3   2s1/2  1/2  -1   2     -42.98061761       180158.260     0.998
                                                      0.071    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471570       -30276.169    -0.998
   3   2p3/2 -1/2  -2   3     -35.58471236       -10092.221    -0.333
   3   2p1/2 -1/2   1   5     -36.10500279       -53013.456     0.332
   3   2p3/2  1/2  -2   7     -35.58470903        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10500606        53013.769    -0.332
   3   2p3/2  3/2  -2   2     -35.58470570        30276.181     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792106       -25384.376    -1.000
   3   3s1/2  1/2  -1   3      -3.92788815        25384.351     1.000
                                                     -0.024     0.000

   3   3p3/2 -3/2  -2  14      -2.01053806        -3598.303    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052736        -1199.962    -0.333
   3   3p1/2 -1/2   1   5      -2.07192554        -6320.016     0.333
   3   3p3/2  1/2  -2   3      -2.01051666         1198.905     0.334
   3   3p1/2  1/2   1   3      -2.07193627         6321.078    -0.334
   3   3p3/2  3/2  -2   3      -2.01050597         3598.297     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20244424     -2312158.945    -0.990
   4   1s1/2  1/2  -1   1    -430.20244418      2312158.947     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802621      -209108.816    -0.998
   4   2s1/2  1/2  -1   2     -48.04801556       209108.875     0.998
                                                      0.059    -0.000

   4   2p3/2 -3/2  -2   9     -40.10263559       -35186.442    -0.998
   4   2p3/2 -1/2  -2   3     -40.10263281       -11728.945    -0.333
   4   2p1/2 -1/2   1   5     -40.73622097       -61882.820     0.332
   4   2p3/2  1/2  -2   3     -40.10263003        11728.686     0.333
   4   2p1/2  1/2   1   2     -40.73622369        61883.069    -0.332
   4   2p3/2  3/2  -2   2     -40.10262725        35186.452     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772632       -29938.304    -1.000
   4   3s1/2  1/2  -1   3      -4.48770115        29938.280     1.000
                                                     -0.024     0.000

   4   3p3/2 -3/2  -2  13      -2.38082505        -4283.978    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081688        -1428.377    -0.333
   4   3p1/2 -1/2   1   5      -2.45750570        -7561.203     0.333
   4   3p3/2  1/2  -2   3      -2.38080872         1427.607     0.333
   4   3p1/2  1/2   1   3      -2.45751390         7561.979    -0.333
   4   3p3/2  3/2  -2   3      -2.38080055         4283.972     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.037
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219343     -1761353.452    -0.992
   5   1s1/2  1/2  -1   1    -355.65219305      1761353.452     0.992
                                                      0.000     0.000

   5   2s1/2 -1/2  -1   8     -38.16528841      -154128.559    -0.999
   5   2s1/2  1/2  -1   2     -38.16529851       154128.501     0.999
                                                     -0.058     0.000

   5   2p3/2 -3/2  -2  10     -31.29787725       -25845.790    -0.998
   5   2p3/2 -1/2  -2   3     -31.29787986        -8615.128    -0.333
   5   2p1/2 -1/2   1   5     -31.72086962       -45067.011     0.332
   5   2p3/2  1/2  -2   7     -31.29788247         8615.395     0.333
   5   2p1/2  1/2   1   2     -31.72086707        45066.754    -0.332
   5   2p3/2  3/2  -2   2     -31.29788508        25845.780     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522674       -21263.460    -1.000
   5   3s1/2  1/2  -1   3      -3.39525699        21263.467     1.000
                                                      0.007    -0.000

   5   3p3/2 -3/2  -2  15      -1.66108934        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109931         -991.526    -0.334
   5   3p1/2 -1/2   1   5      -1.70940359        -5204.281     0.334
   5   3p3/2  1/2  -2   3      -1.66110929          992.562     0.333
   5   3p1/2  1/2   1   3      -1.70939359         5203.243    -0.333
   5   3p3/2  3/2  -2   3      -1.66111927         2976.132     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.050
                                      (S)            -0.051
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000020

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972768     -2023733.755    -0.991
   6   1s1/2  1/2  -1   1    -392.05972777      2023733.758     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575212      -180158.068    -0.998
   6   2s1/2  1/2  -1   2     -43.01571969       180158.249     0.998
                                                      0.181    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972799       -30275.952    -0.998
   6   2p3/2 -1/2  -2   3     -35.61971951       -10092.403    -0.333
   6   2p1/2 -1/2   1   5     -36.14000036       -53012.836     0.332
   6   2p3/2  1/2  -2   3     -35.61971104        10091.576     0.333
   6   2p1/2  1/2   1   2     -36.14000866        53013.631    -0.332
   6   2p3/2  3/2  -2   2     -35.61970256        30275.983     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777885       -25419.138    -1.000
   6   3s1/2  1/2  -1   3      -3.95769491        25419.077     1.000
                                                     -0.061     0.000

   6   3p3/2 -3/2  -2  14      -2.03870513        -3606.828    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867777        -1203.626    -0.332
   6   3p1/2 -1/2   1   5      -2.10023519        -6333.668     0.332
   6   3p3/2  1/2  -2   3      -2.03865044         1200.927     0.334
   6   3p1/2  1/2   1   3      -2.10026261         6336.381    -0.334
   6   3p3/2  3/2  -2   3      -2.03862313         3606.814     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.123
                                      (S)             0.124
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000020

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22309479     -2312163.016    -0.990
   7   1s1/2  1/2  -1   1    -430.22309523      2312163.003     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06718412      -209110.927    -0.998
   7   2s1/2  1/2  -1   2     -48.06726152       209110.496     0.998
                                                     -0.431     0.000

   7   2p3/2 -3/2  -2   9     -40.12190908       -35186.975    -0.998
   7   2p3/2 -1/2  -2   4     -40.12192930       -11728.038    -0.333
   7   2p1/2 -1/2   1   5     -40.75555055       -61884.718     0.332
   7   2p3/2  1/2  -2   3     -40.12194952        11729.921     0.333
   7   2p1/2  1/2   1   3     -40.75553078        61882.909    -0.332
   7   2p3/2  3/2  -2   2     -40.12196974        35186.902     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492702       -29955.168    -1.000
   7   3s1/2  1/2  -1   3      -4.50510805        29955.359     1.000
                                                      0.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712514        -4288.551    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718366        -1426.771    -0.335
   7   3p1/2 -1/2   1   5      -2.47404168        -7572.123     0.335
   7   3p3/2  1/2  -2   3      -2.39724226         1432.296     0.331
   7   3p1/2  1/2   1   3      -2.47398280         7566.555    -0.331
   7   3p3/2  3/2  -2   3      -2.39730096         4288.595     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.252
                                      (S)            -0.253
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000016


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362538961
                  INT       -0.0362538961     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004797
                  INT       -0.0000004797     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001138
                  INT        0.0000001138     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037344850
                  INT       -0.0037344850     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000347643
                  INT       -0.0000347643     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000635
                  INT       -0.0000000635     RAT   0.9999999996
 IT   3  charge   DNS        0.0111535885
                  INT        0.0111535885     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000437684
                  INT       -0.0000437684     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008692
                  INT        0.0000008692     RAT   1.0000000000
 IT   4  charge   DNS        0.0115441612
                  INT        0.0115441612     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000330269
                  INT       -0.0000330269     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002425
                  INT        0.0000002425     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637692154
                  INT       -0.0637692154     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000068856
                  INT       -0.0000068856     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006368
                  INT       -0.0000006368     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686334375
                  INT       -0.0686334375     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000064320
                  INT       -0.0000064320     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000003990
                  INT       -0.0000003990     RAT   0.9999999999
 IT   7  charge   DNS       -0.0620116153
                  INT       -0.0620116153     RAT   1.0000000000
 IT   7  spin     DNS        0.0000758692
                  INT        0.0000758692     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000100253
                  INT       -0.0000100253     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199930430
 <SCF>:     TOTDOSEF    25.4202437456  TOTDOSEFX   25.4202437456

 <CHRDNS>:  TOTNOS       9.0199930430  DQ          -0.0000069570
 <CHRDNS>:  TOTDOS      25.4202437456  TOTDOSX     25.4202437456


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000696 els.
 E_F CORRECTION      0.00000027
 NEW FERMI ENERGY    0.70186567


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0004  -0.0000   0.00001 -0.00000    -0.00 ns    -0.00
  d    1.3225   0.3134    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0012   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329994 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.9442   0.6502    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1412   2.6149   -0.0071  -0.0001   0.00059 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5472   3.8940   -0.0067  -0.0001   0.00059 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111231 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7324   3.5963    0.0002  -0.0005   0.00013  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9775   4.9839    0.0007  -0.0005   0.00013  0.00001    -0.04 v+c    0.01
 E_band         2.88500538 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5746   4.5954    0.0030  -0.0004   0.00005  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0035  -0.0005   0.00005  0.00001    -0.03 v+c    0.00
 E_band         3.50639542 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.3903   0.7388    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9739   2.5881    0.0043   0.0002  -0.00018 -0.00001    -0.00 cor   -0.05
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0048   0.0002  -0.00019 -0.00001     0.03 v+c   -0.02
 E_band         2.14752369 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.12
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7074   3.5845    0.0030  -0.0008  -0.00014  0.00001     0.01 cor    0.12
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5162   5.0345    0.0035  -0.0008  -0.00015  0.00001    -0.07 v+c    0.05
 E_band         2.78729002 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.25
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8765   4.6098    0.0170   0.0026   0.00089 -0.00004    -0.03 cor   -0.25
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6810   6.1145    0.0175   0.0027   0.00088 -0.00005     0.11 v+c   -0.14
 E_band         3.44094470 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4202   9.0200             0.0002           -0.00001
 E_band         4.88220443 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955784846677995     
 <SCF>:   QEL    21.894002403178515     
 <SCF>:   QEL    22.983929252553143     
 <SCF>:   QEL    24.059622652553767     
 <SCF>:   QEL    21.944837876115056     
 <SCF>:   QEL    23.034461181179907     
 <SCF>:   QEL    24.114500779320458     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295674

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.3834D-05     B =  9.4743D-06
     rms-error for type  2:  V =  3.4870D-05     B =  3.9654D-05
     rms-error for type  3:  V =  2.2488D-05     B =  1.5197D-05
     rms-error for type  4:  V =  2.0955D-05     B =  2.1235D-05
     rms-error for type  5:  V =  1.1715D-05     B =  9.8444D-05
     rms-error for type  6:  V =  2.8701D-05     B =  9.0957D-05
     rms-error for type  7:  V =  2.9439D-05     B =  1.4617D-05
     iter. 121     average:  V =  3.4870D-05     B =  9.8444D-05

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 121 ERR 0.349E-04 0.984E-04 EF  0.70187  0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295674    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613161     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123253     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679162
          Ti     2  22   2  p  3/2     -31.256159     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025428     2     2    core     -
          V      3  23   2  s  1/2     -42.980622     2     4    core     -
          V      3  23   2  p  1/2     -36.105002
          V      3  23   2  p  3/2     -35.584708     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202437     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048018     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736219
          Cr     4  24   2  p  3/2     -40.102628     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652194     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165294     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720869
          Ti     5  22   2  p  3/2     -31.297882     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059728     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140005
          V      6  23   2  p  3/2     -35.619716     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223089     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067221     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755539
          Cr     7  24   2  p  3/2     -40.121937     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474013
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648117      -345271.029    -0.997
   1   1s1/2  1/2  -1   1    -109.38648104       345271.029     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75092478       -23335.485    -1.000
   1   2s1/2  1/2  -1   2      -6.75092467        23335.484     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165703        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165699        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397546        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165695         1181.161     0.333
   1   2p1/2  1/2   1   2      -3.99397550         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165691         3543.493     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    -355.61316121     -1761356.010    -0.992
   2   1s1/2  1/2  -1   1    -355.61316121      1761356.010     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325319      -154130.499    -0.999
   2   2s1/2  1/2  -1   2     -38.12325200       154130.506     0.999
                                                      0.006    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615901       -25846.632    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615870        -8615.560    -0.333
   2   2p1/2 -1/2   1   5     -31.67916229       -45068.376     0.332
   2   2p3/2  1/2  -2   2     -31.25615838         8615.528     0.333
   2   2p1/2  1/2   1   2     -31.67916260        45068.407    -0.332
   2   2p3/2  3/2  -2   2     -31.25615807        25846.633     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140076       -21216.345    -1.000
   2   3s1/2  1/2  -1   2      -3.36139749        21216.343     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975596        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975491         -988.436    -0.333
   2   3p1/2 -1/2   1   5      -1.67782341        -5184.996     0.333
   2   3p3/2  1/2  -2   2      -1.62975387          988.327     0.333
   2   3p1/2  1/2   1   2      -1.67782446         5185.105    -0.333
   2   3p3/2  3/2  -2   2      -1.62975282         2965.144     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02542849     -2023733.355    -0.991
   3   1s1/2  1/2  -1   1    -392.02542849      2023733.357     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062833      -180158.183    -0.998
   3   2s1/2  1/2  -1   2     -42.98061564       180158.253     0.998
                                                      0.070    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471327       -30276.167    -0.998
   3   2p3/2 -1/2  -2   3     -35.58470995       -10092.220    -0.333
   3   2p1/2 -1/2   1   5     -36.10500036       -53013.454     0.332
   3   2p3/2  1/2  -2   7     -35.58470663        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10500361        53013.766    -0.332
   3   2p3/2  3/2  -2   2     -35.58470331        30276.179     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792106       -25384.374    -1.000
   3   3s1/2  1/2  -1   3      -3.92788827        25384.350     1.000
                                                     -0.024     0.000

   3   3p3/2 -3/2  -2  14      -2.01053807        -3598.303    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052740        -1199.960    -0.333
   3   3p1/2 -1/2   1   5      -2.07192561        -6320.017     0.333
   3   3p3/2  1/2  -2   3      -2.01051674         1198.907     0.334
   3   3p1/2  1/2   1   3      -2.07193631         6321.076    -0.334
   3   3p3/2  3/2  -2   3      -2.01050609         3598.297     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243697     -2312158.938    -0.990
   4   1s1/2  1/2  -1   1    -430.20243690      2312158.940     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802373      -209108.806    -0.998
   4   2s1/2  1/2  -1   2     -48.04801297       209108.866     0.998
                                                      0.060    -0.000

   4   2p3/2 -3/2  -2   9     -40.10263258       -35186.439    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262977       -11728.946    -0.333
   4   2p1/2 -1/2   1   5     -40.73621785       -61882.815     0.332
   4   2p3/2  1/2  -2   3     -40.10262696        11728.684     0.333
   4   2p1/2  1/2   1   2     -40.73622060        61883.067    -0.332
   4   2p3/2  3/2  -2   2     -40.10262415        35186.450     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772640       -29938.302    -1.000
   4   3s1/2  1/2  -1   3      -4.48770095        29938.278     1.000
                                                     -0.024     0.000

   4   3p3/2 -3/2  -2  13      -2.38082512        -4283.977    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081687        -1428.381    -0.333
   4   3p1/2 -1/2   1   5      -2.45750559        -7561.199     0.333
   4   3p3/2  1/2  -2   3      -2.38080862         1427.603     0.333
   4   3p1/2  1/2   1   3      -2.45751388         7561.982    -0.333
   4   3p3/2  3/2  -2   3      -2.38080036         4283.972     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.037
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219441     -1761353.452    -0.992
   5   1s1/2  1/2  -1   1    -355.65219404      1761353.452     0.992
                                                      0.000     0.000

   5   2s1/2 -1/2  -1   8     -38.16528951      -154128.558    -0.999
   5   2s1/2  1/2  -1   2     -38.16529931       154128.502     0.999
                                                     -0.056     0.000

   5   2p3/2 -3/2  -2  10     -31.29787834       -25845.790    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788087        -8615.132    -0.333
   5   2p1/2 -1/2   1   5     -31.72087055       -45067.008     0.332
   5   2p3/2  1/2  -2   7     -31.29788340         8615.391     0.333
   5   2p1/2  1/2   1   2     -31.72086808        45066.758    -0.332
   5   2p3/2  3/2  -2   2     -31.29788593        25845.780     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522747       -21263.461    -1.000
   5   3s1/2  1/2  -1   3      -3.39525680        21263.468     1.000
                                                      0.007    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109002        -2976.130    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109969         -991.542    -0.334
   5   3p1/2 -1/2   1   5      -1.70940367        -5204.266     0.334
   5   3p3/2  1/2  -2   3      -1.66110937          992.547     0.333
   5   3p1/2  1/2   1   3      -1.70939398         5203.259    -0.333
   5   3p3/2  3/2  -2   3      -1.66111905         2976.132     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.049
                                      (S)            -0.049
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000019

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972803     -2023733.754    -0.991
   6   1s1/2  1/2  -1   1    -392.05972811      2023733.758     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575254      -180158.070    -0.998
   6   2s1/2  1/2  -1   2     -43.01572072       180158.247     0.998
                                                      0.177    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972846       -30275.953    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972014       -10092.395    -0.333
   6   2p1/2 -1/2   1   5     -36.14000114       -53012.843     0.332
   6   2p3/2  1/2  -2   3     -35.61971182        10091.584     0.333
   6   2p1/2  1/2   1   2     -36.14000928        53013.624    -0.332
   6   2p3/2  3/2  -2   2     -35.61970350        30275.983     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777825       -25419.139    -1.000
   6   3s1/2  1/2  -1   3      -3.95769588        25419.079     1.000
                                                     -0.060     0.000

   6   3p3/2 -3/2  -2  14      -2.03870451        -3606.828    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867767        -1203.601    -0.332
   6   3p1/2 -1/2   1   5      -2.10023560        -6333.694     0.332
   6   3p3/2  1/2  -2   3      -2.03865084         1200.952     0.334
   6   3p1/2  1/2   1   3      -2.10026251         6336.357    -0.334
   6   3p3/2  3/2  -2   3      -2.03862404         3606.814     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.121
                                      (S)             0.121
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22308881     -2312163.009    -0.990
   7   1s1/2  1/2  -1   1    -430.22308925      2312162.996     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06718261      -209110.919    -0.998
   7   2s1/2  1/2  -1   2     -48.06726007       209110.488     0.998
                                                     -0.431     0.000

   7   2p3/2 -3/2  -2   9     -40.12190708       -35186.973    -0.998
   7   2p3/2 -1/2  -2   4     -40.12192731       -11728.037    -0.333
   7   2p1/2 -1/2   1   5     -40.75554854       -61884.715     0.332
   7   2p3/2  1/2  -2   3     -40.12194755        11729.921     0.333
   7   2p1/2  1/2   1   3     -40.75552875        61882.904    -0.332
   7   2p3/2  3/2  -2   2     -40.12196779        35186.900     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492733       -29955.168    -1.000
   7   3s1/2  1/2  -1   3      -4.50510853        29955.359     1.000
                                                      0.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712542        -4288.551    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718399        -1426.768    -0.335
   7   3p1/2 -1/2   1   5      -2.47404207        -7572.126     0.335
   7   3p3/2  1/2  -2   3      -2.39724265         1432.299     0.331
   7   3p1/2  1/2   1   3      -2.47398313         7566.552    -0.331
   7   3p3/2  3/2  -2   3      -2.39730141         4288.595     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.252
                                      (S)            -0.253
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000016


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362540642
                  INT       -0.0362540642     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004777
                  INT       -0.0000004777     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001148
                  INT        0.0000001148     RAT   1.0000000003
 IT   2  charge   DNS       -0.0037344625
                  INT       -0.0037344625     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000350266
                  INT       -0.0000350266     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000620
                  INT       -0.0000000620     RAT   1.0000000002
 IT   3  charge   DNS        0.0111528656
                  INT        0.0111528656     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000440137
                  INT       -0.0000440137     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008698
                  INT        0.0000008698     RAT   1.0000000000
 IT   4  charge   DNS        0.0115432085
                  INT        0.0115432085     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000331993
                  INT       -0.0000331993     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002377
                  INT        0.0000002377     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637697882
                  INT       -0.0637697882     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000069375
                  INT       -0.0000069375     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006342
                  INT       -0.0000006342     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686341566
                  INT       -0.0686341566     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000062703
                  INT       -0.0000062703     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000004370
                  INT       -0.0000004370     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119721
                  INT       -0.0620119721     RAT   1.0000000000
 IT   7  spin     DNS        0.0000760665
                  INT        0.0000760665     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000100575
                  INT       -0.0000100575     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200033147
 <SCF>:     TOTDOSEF    25.4202587296  TOTDOSEFX   25.4202587296

 <CHRDNS>:  TOTNOS       9.0200033147  DQ           0.0000033147
 <CHRDNS>:  TOTDOS      25.4202587296  TOTDOSX     25.4202587296


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000331 els.
 E_F CORRECTION     -0.00000013
 NEW FERMI ENERGY    0.70186554


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0012   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329952 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1051   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.9441   0.6502    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1410   2.6149   -0.0071  -0.0001   0.00060 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5469   3.8940   -0.0067  -0.0001   0.00059 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111146 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7322   3.5963    0.0002  -0.0005   0.00013  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9773   4.9839    0.0007  -0.0005   0.00013  0.00001    -0.04 v+c    0.01
 E_band         2.88500413 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0030  -0.0004   0.00005  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7529   6.0596    0.0035  -0.0005   0.00005  0.00001    -0.04 v+c    0.00
 E_band         3.50639322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.3903   0.7388    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0044   0.0002  -0.00018 -0.00000    -0.00 cor   -0.05
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0049   0.0002  -0.00019 -0.00001     0.03 v+c   -0.02
 E_band         2.14752296 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.12
  p    1.3434   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0030  -0.0008  -0.00015  0.00001     0.01 cor    0.12
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0036  -0.0008  -0.00015  0.00001    -0.07 v+c    0.05
 E_band         2.78728855 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.25
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8768   4.6099    0.0170   0.0026   0.00089 -0.00004    -0.03 cor   -0.25
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0175   0.0027   0.00088 -0.00005     0.11 v+c   -0.14
 E_band         3.44094904 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0002           -0.00001
 E_band         4.88220356 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955784566086832     
 <SCF>:   QEL    21.894001768132043     
 <SCF>:   QEL    22.983928163753742     
 <SCF>:   QEL    24.059619948380639     
 <SCF>:   QEL    21.944837240787681     
 <SCF>:   QEL    23.034459345795309     
 <SCF>:   QEL    24.114509375599184     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11451   0.11451   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295675

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.5363D-05     B =  9.0942D-06
     rms-error for type  2:  V =  3.0154D-05     B =  3.8730D-05
     rms-error for type  3:  V =  2.3007D-05     B =  1.4819D-05
     rms-error for type  4:  V =  2.7099D-05     B =  2.0933D-05
     rms-error for type  5:  V =  1.2823D-05     B =  9.5558D-05
     rms-error for type  6:  V =  1.1066D-05     B =  8.9547D-05
     rms-error for type  7:  V =  6.9976D-05     B =  1.4372D-05
     iter. 122     average:  V =  6.9976D-05     B =  9.5558D-05

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 122 ERR 0.700E-04 0.956E-04 EF  0.70187 -0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295675    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613159     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123252     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679161
          Ti     2  22   2  p  3/2     -31.256157     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025426     2     2    core     -
          V      3  23   2  s  1/2     -42.980621     2     4    core     -
          V      3  23   2  p  1/2     -36.105001
          V      3  23   2  p  3/2     -35.584707     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202434     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048017     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736218
          Cr     4  24   2  p  3/2     -40.102627     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652195     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165295     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720870
          Ti     5  22   2  p  3/2     -31.297883     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395242     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059728     2     2    core     -
          V      6  23   2  s  1/2     -43.015737     2     4    core     -
          V      6  23   2  p  1/2     -36.140006
          V      6  23   2  p  3/2     -35.619716     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038664     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223086     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067220     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755537
          Cr     7  24   2  p  3/2     -40.121936     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648110      -345271.029    -0.997
   1   1s1/2  1/2  -1   1    -109.38648097       345271.029     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75092476       -23335.484    -1.000
   1   2s1/2  1/2  -1   2      -6.75092465        23335.484     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165700        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165696        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397543        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165692         1181.161     0.333
   1   2p1/2  1/2   1   2      -3.99397547         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165688         3543.493     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    -355.61315869     -1761356.008    -0.992
   2   1s1/2  1/2  -1   1    -355.61315868      1761356.008     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325234      -154130.496    -0.999
   2   2s1/2  1/2  -1   2     -38.12325112       154130.503     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615798       -25846.632    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615766        -8615.561    -0.333
   2   2p1/2 -1/2   1   5     -31.67916123       -45068.375     0.332
   2   2p3/2  1/2  -2   2     -31.25615734         8615.528     0.333
   2   2p1/2  1/2   1   2     -31.67916155        45068.407    -0.332
   2   2p3/2  3/2  -2   2     -31.25615701        25846.633     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140084       -21216.344    -1.000
   2   3s1/2  1/2  -1   2      -3.36139746        21216.342     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975604        -2965.145    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975496         -988.438    -0.333
   2   3p1/2 -1/2   1   5      -1.67782341        -5184.994     0.333
   2   3p3/2  1/2  -2   2      -1.62975388          988.325     0.333
   2   3p1/2  1/2   1   2      -1.67782450         5185.107    -0.333
   2   3p3/2  3/2  -2   2      -1.62975280         2965.144     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02542594     -2023733.353    -0.991
   3   1s1/2  1/2  -1   1    -392.02542594      2023733.354     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062745      -180158.180    -0.998
   3   2s1/2  1/2  -1   2     -42.98061478       180158.250     0.998
                                                      0.070    -0.000

   3   2p3/2 -3/2  -2   9     -35.58471221       -30276.166    -0.998
   3   2p3/2 -1/2  -2   3     -35.58470889       -10092.219    -0.333
   3   2p1/2 -1/2   1   5     -36.10499930       -53013.453     0.332
   3   2p3/2  1/2  -2   7     -35.58470558        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10500254        53013.764    -0.332
   3   2p3/2  3/2  -2   2     -35.58470226        30276.178     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792108       -25384.373    -1.000
   3   3s1/2  1/2  -1   3      -3.92788834        25384.349     1.000
                                                     -0.024     0.000

   3   3p3/2 -3/2  -2  14      -2.01053809        -3598.302    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052744        -1199.959    -0.333
   3   3p1/2 -1/2   1   5      -2.07192567        -6320.018     0.333
   3   3p3/2  1/2  -2   3      -2.01051680         1198.908     0.334
   3   3p1/2  1/2   1   3      -2.07193635         6321.075    -0.334
   3   3p3/2  3/2  -2   3      -2.01050616         3598.297     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20243380     -2312158.935    -0.990
   4   1s1/2  1/2  -1   1    -430.20243373      2312158.936     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802274      -209108.802    -0.998
   4   2s1/2  1/2  -1   2     -48.04801191       209108.862     0.998
                                                      0.060    -0.000

   4   2p3/2 -3/2  -2   9     -40.10263134       -35186.438    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262851       -11728.946    -0.333
   4   2p1/2 -1/2   1   5     -40.73621656       -61882.813     0.332
   4   2p3/2  1/2  -2   3     -40.10262569        11728.683     0.333
   4   2p1/2  1/2   1   2     -40.73621932        61883.066    -0.332
   4   2p3/2  3/2  -2   2     -40.10262286        35186.449     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772652       -29938.302    -1.000
   4   3s1/2  1/2  -1   3      -4.48770095        29938.277     1.000
                                                     -0.024     0.000

   4   3p3/2 -3/2  -2  13      -2.38082525        -4283.977    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081695        -1428.383    -0.333
   4   3p1/2 -1/2   1   5      -2.45750562        -7561.196     0.333
   4   3p3/2  1/2  -2   3      -2.38080865         1427.601     0.333
   4   3p1/2  1/2   1   3      -2.45751396         7561.984    -0.333
   4   3p3/2  3/2  -2   3      -2.38080036         4283.972     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.037
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219487     -1761353.452    -0.992
   5   1s1/2  1/2  -1   1    -355.65219450      1761353.452     0.992
                                                      0.000     0.000

   5   2s1/2 -1/2  -1   8     -38.16529004      -154128.558    -0.999
   5   2s1/2  1/2  -1   2     -38.16529969       154128.503     0.999
                                                     -0.056     0.000

   5   2p3/2 -3/2  -2  10     -31.29787885       -25845.790    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788135        -8615.134    -0.333
   5   2p1/2 -1/2   1   5     -31.72087100       -45067.006     0.332
   5   2p3/2  1/2  -2   7     -31.29788384         8615.389     0.333
   5   2p1/2  1/2   1   2     -31.72086856        45066.760    -0.332
   5   2p3/2  3/2  -2   2     -31.29788634        25845.780     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522783       -21263.462    -1.000
   5   3s1/2  1/2  -1   3      -3.39525674        21263.469     1.000
                                                      0.007    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109036        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66109990         -991.549    -0.334
   5   3p1/2 -1/2   1   5      -1.70940373        -5204.259     0.334
   5   3p3/2  1/2  -2   3      -1.66110943          992.539     0.333
   5   3p1/2  1/2   1   3      -1.70939418         5203.267    -0.333
   5   3p3/2  3/2  -2   3      -1.66111897         2976.132     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.048
                                      (S)            -0.048
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000019

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972825     -2023733.753    -0.991
   6   1s1/2  1/2  -1   1    -392.05972834      2023733.757     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575280      -180158.070    -0.998
   6   2s1/2  1/2  -1   2     -43.01572127       180158.246     0.998
                                                      0.176    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972873       -30275.953    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972049       -10092.391    -0.333
   6   2p1/2 -1/2   1   5     -36.14000156       -53012.846     0.332
   6   2p3/2  1/2  -2   3     -35.61971225        10091.587     0.333
   6   2p1/2  1/2   1   2     -36.14000963        53013.620    -0.332
   6   2p3/2  3/2  -2   2     -35.61970400        30275.982     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777802       -25419.140    -1.000
   6   3s1/2  1/2  -1   3      -3.95769640        25419.080     1.000
                                                     -0.059     0.000

   6   3p3/2 -3/2  -2  14      -2.03870428        -3606.828    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867768        -1203.589    -0.332
   6   3p1/2 -1/2   1   5      -2.10023585        -6333.707     0.332
   6   3p3/2  1/2  -2   3      -2.03865110         1200.964     0.334
   6   3p1/2  1/2   1   3      -2.10026252         6336.345    -0.334
   6   3p3/2  3/2  -2   3      -2.03862454         3606.814     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.120
                                      (S)             0.120
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22308567     -2312163.006    -0.990
   7   1s1/2  1/2  -1   1    -430.22308610      2312162.993     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06718149      -209110.915    -0.998
   7   2s1/2  1/2  -1   2     -48.06725898       209110.484     0.998
                                                     -0.431     0.000

   7   2p3/2 -3/2  -2   9     -40.12190574       -35186.972    -0.998
   7   2p3/2 -1/2  -2   4     -40.12192598       -11728.036    -0.333
   7   2p1/2 -1/2   1   5     -40.75554720       -61884.714     0.332
   7   2p3/2  1/2  -2   3     -40.12194623        11729.921     0.333
   7   2p1/2  1/2   1   3     -40.75552740        61882.902    -0.332
   7   2p3/2  3/2  -2   2     -40.12196647        35186.899     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492714       -29955.167    -1.000
   7   3s1/2  1/2  -1   3      -4.50510842        29955.358     1.000
                                                      0.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712522        -4288.551    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718382        -1426.767    -0.335
   7   3p1/2 -1/2   1   5      -2.47404192        -7572.127     0.335
   7   3p3/2  1/2  -2   3      -2.39724251         1432.300     0.331
   7   3p1/2  1/2   1   3      -2.47398295         7566.551    -0.331
   7   3p3/2  3/2  -2   3      -2.39730129         4288.594     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.252
                                      (S)            -0.253
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000016


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362540243
                  INT       -0.0362540243     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004771
                  INT       -0.0000004771     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001152
                  INT        0.0000001152     RAT   0.9999999998
 IT   2  charge   DNS       -0.0037343928
                  INT       -0.0037343928     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000351511
                  INT       -0.0000351511     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000614
                  INT       -0.0000000614     RAT   1.0000000000
 IT   3  charge   DNS        0.0111530873
                  INT        0.0111530873     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000441327
                  INT       -0.0000441327     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008702
                  INT        0.0000008702     RAT   1.0000000000
 IT   4  charge   DNS        0.0115434502
                  INT        0.0115434502     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000332836
                  INT       -0.0000332836     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002355
                  INT        0.0000002355     RAT   0.9999999998
 IT   5  charge   DNS       -0.0637696683
                  INT       -0.0637696683     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000069634
                  INT       -0.0000069634     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006329
                  INT       -0.0000006329     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686340205
                  INT       -0.0686340205     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000061950
                  INT       -0.0000061950     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000004550
                  INT       -0.0000004550     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620120211
                  INT       -0.0620120211     RAT   1.0000000000
 IT   7  spin     DNS        0.0000761583
                  INT        0.0000761583     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000100729
                  INT       -0.0000100729     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200010176
 <SCF>:     TOTDOSEF    25.4202452084  TOTDOSEFX   25.4202452084

 <CHRDNS>:  TOTNOS       9.0200010176  DQ           0.0000010176
 <CHRDNS>:  TOTDOS      25.4202452084  TOTDOSX     25.4202452084


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000102 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.70186550


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0012   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329940 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1051   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.9441   0.6502    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1410   2.6149   -0.0071  -0.0001   0.00060 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0067  -0.0001   0.00059 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7322   3.5963    0.0002  -0.0005   0.00014  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9773   4.9839    0.0007  -0.0005   0.00013  0.00001    -0.04 v+c    0.01
 E_band         2.88500469 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0030  -0.0004   0.00005  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7529   6.0596    0.0035  -0.0005   0.00005  0.00001    -0.04 v+c    0.00
 E_band         3.50639403 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.3903   0.7388    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0044   0.0002  -0.00018 -0.00000    -0.00 cor   -0.05
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0049   0.0002  -0.00019 -0.00000     0.03 v+c   -0.02
 E_band         2.14752312 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.12
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0031  -0.0008  -0.00015  0.00001     0.01 cor    0.12
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0036  -0.0008  -0.00016  0.00001    -0.07 v+c    0.05
 E_band         2.78728893 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.25
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0170   0.0026   0.00089 -0.00004    -0.03 cor   -0.25
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6811   6.1145    0.0176   0.0027   0.00088 -0.00005     0.11 v+c   -0.14
 E_band         3.44094571 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4202   9.0200             0.0002           -0.00001
 E_band         4.88220326 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955784482809966     
 <SCF>:   QEL    21.894002436940685     
 <SCF>:   QEL    22.983929318169302     
 <SCF>:   QEL    24.059621751466342     
 <SCF>:   QEL    21.944837776938630     
 <SCF>:   QEL    23.034460350191551     
 <SCF>:   QEL    24.114503893883210     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295675

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.2531D-05     B =  8.9171D-06
     rms-error for type  2:  V =  2.8691D-05     B =  3.8295D-05
     rms-error for type  3:  V =  1.9163D-05     B =  1.4644D-05
     rms-error for type  4:  V =  1.9711D-05     B =  2.0791D-05
     rms-error for type  5:  V =  7.8671D-06     B =  9.4207D-05
     rms-error for type  6:  V =  1.4627D-05     B =  8.8877D-05
     rms-error for type  7:  V =  1.2659D-05     B =  1.4261D-05
     iter. 123     average:  V =  2.8691D-05     B =  9.4207D-05

     execution time for last iteration        13.236 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 123 ERR 0.287E-04 0.942E-04 EF  0.70187 -0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295675    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613153     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123250     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679159
          Ti     2  22   2  p  3/2     -31.256155     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025420     2     2    core     -
          V      3  23   2  s  1/2     -42.980619     2     4    core     -
          V      3  23   2  p  1/2     -36.104998
          V      3  23   2  p  3/2     -35.584705     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202426     2     2    core     -
          Cr     4  24   2  s  1/2     -48.048015     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736215
          Cr     4  24   2  p  3/2     -40.102624     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652196     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165296     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720871
          Ti     5  22   2  p  3/2     -31.297884     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395243     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709399
          Ti     5  22   3  p  3/2      -1.661105     6    18    core     -

          V      6  23   1  s  1/2    -392.059729     2     2    core     -
          V      6  23   2  s  1/2     -43.015738     2     4    core     -
          V      6  23   2  p  1/2     -36.140006
          V      6  23   2  p  3/2     -35.619717     6    10    core     -
          V      6  23   3  s  1/2      -3.957737     2    12    core     -
          V      6  23   3  p  1/2      -2.100249
          V      6  23   3  p  3/2      -2.038665     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223079     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067218     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755535
          Cr     7  24   2  p  3/2     -40.121934     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648097      -345271.029    -0.997
   1   1s1/2  1/2  -1   1    -109.38648085       345271.029     0.997
                                                     -0.000     0.000

   1   2s1/2 -1/2  -1  12      -6.75092474       -23335.484    -1.000
   1   2s1/2  1/2  -1   2      -6.75092463        23335.484     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165697        -3543.493    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165693        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397539        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165689         1181.161     0.333
   1   2p1/2  1/2   1   2      -3.99397543         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165685         3543.493     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    -355.61315271     -1761356.002    -0.992
   2   1s1/2  1/2  -1   1    -355.61315270      1761356.002     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12325033      -154130.489    -0.999
   2   2s1/2  1/2  -1   2     -38.12324902       154130.496     0.999
                                                      0.007    -0.000

   2   2p3/2 -3/2  -2  10     -31.25615553       -25846.630    -0.998
   2   2p3/2 -1/2  -2   3     -31.25615519        -8615.561    -0.333
   2   2p1/2 -1/2   1   5     -31.67915871       -45068.371     0.332
   2   2p3/2  1/2  -2   2     -31.25615484         8615.526     0.333
   2   2p1/2  1/2   1   2     -31.67915905        45068.405    -0.332
   2   2p3/2  3/2  -2   2     -31.25615450        25846.631     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140101       -21216.343    -1.000
   2   3s1/2  1/2  -1   2      -3.36139737        21216.341     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975622        -2965.144    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975505         -988.442    -0.333
   2   3p1/2 -1/2   1   5      -1.67782341        -5184.989     0.333
   2   3p3/2  1/2  -2   2      -1.62975388          988.321     0.333
   2   3p1/2  1/2   1   2      -1.67782458         5185.111    -0.333
   2   3p3/2  3/2  -2   2      -1.62975271         2965.144     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000001

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02541983     -2023733.347    -0.991
   3   1s1/2  1/2  -1   1    -392.02541983      2023733.348     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98062529      -180158.172    -0.998
   3   2s1/2  1/2  -1   2     -42.98061268       180158.242     0.998
                                                      0.070    -0.000

   3   2p3/2 -3/2  -2   9     -35.58470962       -30276.165    -0.998
   3   2p3/2 -1/2  -2   3     -35.58470632       -10092.218    -0.333
   3   2p1/2 -1/2   1   5     -36.10499670       -53013.450     0.332
   3   2p3/2  1/2  -2   7     -35.58470301        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10499993        53013.760    -0.332
   3   2p3/2  3/2  -2   2     -35.58469971        30276.176     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792107       -25384.372    -1.000
   3   3s1/2  1/2  -1   3      -3.92788846        25384.348     1.000
                                                     -0.024     0.000

   3   3p3/2 -3/2  -2  14      -2.01053808        -3598.302    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052748        -1199.957    -0.333
   3   3p1/2 -1/2   1   5      -2.07192574        -6320.019     0.333
   3   3p3/2  1/2  -2   3      -2.01051687         1198.910     0.334
   3   3p1/2  1/2   1   3      -2.07193637         6321.072    -0.334
   3   3p3/2  3/2  -2   3      -2.01050627         3598.297     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20242616     -2312158.927    -0.990
   4   1s1/2  1/2  -1   1    -430.20242609      2312158.929     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04802023      -209108.792    -0.998
   4   2s1/2  1/2  -1   2     -48.04800926       209108.852     0.998
                                                      0.061    -0.000

   4   2p3/2 -3/2  -2   9     -40.10262825       -35186.436    -0.998
   4   2p3/2 -1/2  -2   3     -40.10262539       -11728.947    -0.333
   4   2p1/2 -1/2   1   5     -40.73621335       -61882.807     0.332
   4   2p3/2  1/2  -2   3     -40.10262253        11728.680     0.333
   4   2p1/2  1/2   1   2     -40.73621615        61883.063    -0.332
   4   2p3/2  3/2  -2   2     -40.10261966        35186.446     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772671       -29938.300    -1.000
   4   3s1/2  1/2  -1   3      -4.48770081        29938.275     1.000
                                                     -0.025     0.000

   4   3p3/2 -3/2  -2  13      -2.38082542        -4283.977    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081702        -1428.388    -0.333
   4   3p1/2 -1/2   1   5      -2.45750558        -7561.191     0.333
   4   3p3/2  1/2  -2   3      -2.38080862         1427.595     0.333
   4   3p1/2  1/2   1   3      -2.45751402         7561.988    -0.333
   4   3p3/2  3/2  -2   3      -2.38080022         4283.971     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.037
                                      (S)             0.038
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219585     -1761353.451    -0.992
   5   1s1/2  1/2  -1   1    -355.65219550      1761353.452     0.992
                                                      0.000     0.000

   5   2s1/2 -1/2  -1   8     -38.16529119      -154128.558    -0.999
   5   2s1/2  1/2  -1   2     -38.16530050       154128.504     0.999
                                                     -0.054     0.000

   5   2p3/2 -3/2  -2  10     -31.29787999       -25845.790    -0.998
   5   2p3/2 -1/2  -2   3     -31.29788239        -8615.139    -0.333
   5   2p1/2 -1/2   1   5     -31.72087195       -45067.002     0.332
   5   2p3/2  1/2  -2   7     -31.29788480         8615.385     0.333
   5   2p1/2  1/2   1   2     -31.72086960        45066.765    -0.332
   5   2p3/2  3/2  -2   2     -31.29788721        25845.780     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39522862       -21263.463    -1.000
   5   3s1/2  1/2  -1   3      -3.39525651        21263.470     1.000
                                                      0.007    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109111        -2976.131    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110031         -991.567    -0.334
   5   3p1/2 -1/2   1   5      -1.70940381        -5204.242     0.334
   5   3p3/2  1/2  -2   3      -1.66110951          992.522     0.333
   5   3p1/2  1/2   1   3      -1.70939460         5203.285    -0.333
   5   3p3/2  3/2  -2   3      -1.66111871         2976.133     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.046
                                      (S)            -0.047
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000018

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972863     -2023733.752    -0.991
   6   1s1/2  1/2  -1   1    -392.05972871      2023733.756     0.991
                                                      0.004    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575325      -180158.072    -0.998
   6   2s1/2  1/2  -1   2     -43.01572241       180158.244     0.998
                                                      0.172    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972924       -30275.953    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972117       -10092.382    -0.333
   6   2p1/2 -1/2   1   5     -36.14000242       -53012.855     0.332
   6   2p3/2  1/2  -2   3     -35.61971311        10091.596     0.333
   6   2p1/2  1/2   1   2     -36.14001031        53013.611    -0.332
   6   2p3/2  3/2  -2   2     -35.61970505        30275.982     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95777737       -25419.140    -1.000
   6   3s1/2  1/2  -1   3      -3.95769754        25419.083     1.000
                                                     -0.058     0.000

   6   3p3/2 -3/2  -2  14      -2.03870361        -3606.828    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867759        -1203.560    -0.332
   6   3p1/2 -1/2   1   5      -2.10023636        -6333.736     0.332
   6   3p3/2  1/2  -2   3      -2.03865160         1200.993     0.334
   6   3p1/2  1/2   1   3      -2.10026244         6336.317    -0.334
   6   3p3/2  3/2  -2   3      -2.03862562         3606.815     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.117
                                      (S)             0.118
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000019

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22307882     -2312162.998    -0.990
   7   1s1/2  1/2  -1   1    -430.22307925      2312162.985     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06717943      -209110.906    -0.998
   7   2s1/2  1/2  -1   2     -48.06725700       209110.475     0.998
                                                     -0.432     0.000

   7   2p3/2 -3/2  -2   9     -40.12190315       -35186.970    -0.998
   7   2p3/2 -1/2  -2   4     -40.12192342       -11728.034    -0.333
   7   2p1/2 -1/2   1   5     -40.75554461       -61884.711     0.332
   7   2p3/2  1/2  -2   3     -40.12194368        11729.921     0.333
   7   2p1/2  1/2   1   3     -40.75552479        61882.898    -0.332
   7   2p3/2  3/2  -2   2     -40.12196395        35186.897     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492712       -29955.166    -1.000
   7   3s1/2  1/2  -1   3      -4.50510860        29955.357     1.000
                                                      0.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712517        -4288.551    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718384        -1426.764    -0.335
   7   3p1/2 -1/2   1   5      -2.47404201        -7572.130     0.335
   7   3p3/2  1/2  -2   3      -2.39724260         1432.303     0.331
   7   3p1/2  1/2   1   3      -2.47398297         7566.547    -0.331
   7   3p3/2  3/2  -2   3      -2.39730145         4288.594     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.253
                                      (S)            -0.254
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362540480
                  INT       -0.0362540480     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004758
                  INT       -0.0000004758     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001163
                  INT        0.0000001163     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037343465
                  INT       -0.0037343465     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000354526
                  INT       -0.0000354526     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000599
                  INT       -0.0000000599     RAT   1.0000000004
 IT   3  charge   DNS        0.0111529906
                  INT        0.0111529906     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000444214
                  INT       -0.0000444214     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008711
                  INT        0.0000008711     RAT   1.0000000000
 IT   4  charge   DNS        0.0115432966
                  INT        0.0115432966     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000334885
                  INT       -0.0000334885     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000002300
                  INT        0.0000002300     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637697756
                  INT       -0.0637697756     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000070261
                  INT       -0.0000070261     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000006299
                  INT       -0.0000006299     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686341610
                  INT       -0.0686341610     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000060134
                  INT       -0.0000060134     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000004985
                  INT       -0.0000004985     RAT   0.9999999999
 IT   7  charge   DNS       -0.0620121318
                  INT       -0.0620121318     RAT   1.0000000000
 IT   7  spin     DNS        0.0000763839
                  INT        0.0000763839     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000101104
                  INT       -0.0000101104     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200028729
 <SCF>:     TOTDOSEF    25.4202476828  TOTDOSEFX   25.4202476828

 <CHRDNS>:  TOTNOS       9.0200028729  DQ           0.0000028729
 <CHRDNS>:  TOTDOS      25.4202476828  TOTDOSX     25.4202476828


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000287 els.
 E_F CORRECTION     -0.00000011
 NEW FERMI ENERGY    0.70186539


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0012   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1051   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.9441   0.6502    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1410   2.6149   -0.0072  -0.0001   0.00060 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5469   3.8940   -0.0067  -0.0001   0.00060 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7322   3.5963    0.0002  -0.0005   0.00014  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9773   4.9839    0.0007  -0.0005   0.00014  0.00001    -0.04 v+c    0.00
 E_band         2.88500431 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0030  -0.0004   0.00005  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7529   6.0596    0.0036  -0.0005   0.00005  0.00001    -0.04 v+c    0.00
 E_band         3.50639365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.03 s     -0.05
  p    1.3903   0.7388    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0044   0.0002  -0.00018 -0.00000    -0.00 cor   -0.05
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0049   0.0002  -0.00019 -0.00000     0.03 v+c   -0.02
 E_band         2.14752278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.12
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0032  -0.0008  -0.00015  0.00001     0.01 cor    0.12
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0038  -0.0008  -0.00016  0.00001    -0.07 v+c    0.05
 E_band         2.78728843 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.25
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0171   0.0026   0.00089 -0.00004    -0.03 cor   -0.25
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0176   0.0027   0.00089 -0.00005     0.11 v+c   -0.14
 E_band         3.44094523 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4202   9.0200             0.0002           -0.00001
 E_band         4.88220249 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955784326506722     
 <SCF>:   QEL    21.894002675072581     
 <SCF>:   QEL    22.983929419523687     
 <SCF>:   QEL    24.059622076307701     
 <SCF>:   QEL    21.944837772812559     
 <SCF>:   QEL    23.034460191928375     
 <SCF>:   QEL    24.114503944234265     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89400  -0.10600   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295675

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.3577D-05     B =  8.4936D-06
     rms-error for type  2:  V =  2.5096D-05     B =  3.7249D-05
     rms-error for type  3:  V =  1.7643D-05     B =  1.4230D-05
     rms-error for type  4:  V =  1.8236D-05     B =  2.0454D-05
     rms-error for type  5:  V =  7.9049D-06     B =  9.0970D-05
     rms-error for type  6:  V =  1.3119D-05     B =  8.7259D-05
     rms-error for type  7:  V =  1.2360D-05     B =  1.4002D-05
     iter. 124     average:  V =  2.5096D-05     B =  9.0970D-05

     execution time for last iteration        13.236 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 124 ERR 0.251E-04 0.910E-04 EF  0.70187 -0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295675    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613088     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123227     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679132
          Ti     2  22   2  p  3/2     -31.256128     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361400     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025354     2     2    core     -
          V      3  23   2  s  1/2     -42.980596     2     4    core     -
          V      3  23   2  p  1/2     -36.104970
          V      3  23   2  p  3/2     -35.584677     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071932
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202343     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047987     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736180
          Cr     4  24   2  p  3/2     -40.102590     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652206     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165306     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297894     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059732     2     2    core     -
          V      6  23   2  s  1/2     -43.015746     2     4    core     -
          V      6  23   2  p  1/2     -36.140014
          V      6  23   2  p  3/2     -35.619725     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223005     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067196     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755506
          Cr     7  24   2  p  3/2     -40.121906     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505019     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474013
          Cr     7  24   3  p  3/2      -2.397214     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647989      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38647976       345271.030     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092467       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092455        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165676        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165672        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397517        -6004.539     0.333
   1   2p3/2  1/2  -2   6      -3.96165667         1181.160     0.333
   1   2p1/2  1/2   1   2      -3.99397521         6004.547    -0.333
   1   2p3/2  3/2  -2   2      -3.96165662         3543.492     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    -355.61308808     -1761355.944    -0.992
   2   1s1/2  1/2  -1   1    -355.61308801      1761355.944     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322858      -154130.411    -0.999
   2   2s1/2  1/2  -1   2     -38.12322631       154130.423     0.999
                                                      0.012    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612912       -25846.612    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612852        -8615.569    -0.333
   2   2p1/2 -1/2   1   5     -31.67913145       -45068.327     0.332
   2   2p3/2  1/2  -2   6     -31.25612791         8615.506     0.333
   2   2p1/2  1/2   1   2     -31.67913205        45068.387    -0.332
   2   2p3/2  3/2  -2   2     -31.25612730        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140286       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139627        21216.325     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975816        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975600         -988.493    -0.333
   2   3p1/2 -1/2   1   5      -1.67782332        -5184.932     0.333
   2   3p3/2  1/2  -2   3      -1.62975383          988.268     0.333
   2   3p1/2  1/2   1   3      -1.67782548         5185.157    -0.333
   2   3p3/2  3/2  -2   3      -1.62975167         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.010
                                      (S)             0.010
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02535380     -2023733.285    -0.991
   3   1s1/2  1/2  -1   1    -392.02535373      2023733.287     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060195      -180158.093    -0.998
   3   2s1/2  1/2  -1   2     -42.98058991       180158.159     0.998
                                                      0.066    -0.000

   3   2p3/2 -3/2  -2   9     -35.58468158       -30276.146    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467842       -10092.205    -0.333
   3   2p1/2 -1/2   1   5     -36.10496858       -53013.424     0.332
   3   2p3/2  1/2  -2   7     -35.58467526        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10497167        53013.721    -0.332
   3   2p3/2  3/2  -2   2     -35.58467210        30276.157     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792093       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788968        25384.332     1.000
                                                     -0.021     0.000

   3   3p3/2 -3/2  -2  14      -2.01053799        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052781        -1199.935    -0.333
   3   3p1/2 -1/2   1   5      -2.07192643        -6320.035     0.333
   3   3p3/2  1/2  -2   3      -2.01051763         1198.929     0.334
   3   3p1/2  1/2   1   3      -2.07193665         6321.045    -0.333
   3   3p3/2  3/2  -2   3      -2.01050745         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20234318     -2312158.842    -0.990
   4   1s1/2  1/2  -1   1    -430.20234305      2312158.844     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799286      -209108.682    -0.998
   4   2s1/2  1/2  -1   2     -48.04798031       209108.751     0.998
                                                      0.069    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259464       -35186.411    -0.998
   4   2p3/2 -1/2  -2   3     -40.10259135       -11728.959    -0.333
   4   2p1/2 -1/2   1   5     -40.73617839       -61882.745     0.332
   4   2p3/2  1/2  -2   7     -40.10258806        11728.652     0.333
   4   2p1/2  1/2   1   2     -40.73618160        61883.039    -0.332
   4   2p3/2  3/2  -2   2     -40.10258477        35186.422     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772856       -29938.280    -1.000
   4   3s1/2  1/2  -1   3      -4.48769895        29938.251     1.000
                                                     -0.029     0.000

   4   3p3/2 -3/2  -2  13      -2.38082720        -4283.973    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081760        -1428.443    -0.333
   4   3p1/2 -1/2   1   5      -2.45750487        -7561.126     0.333
   4   3p3/2  1/2  -2   3      -2.38080799         1427.537     0.334
   4   3p1/2  1/2   1   3      -2.45751452         7562.038    -0.333
   4   3p3/2  3/2  -2   3      -2.38079839         4283.967     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.042
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220591     -1761353.448    -0.992
   5   1s1/2  1/2  -1   1    -355.65220567      1761353.448     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530325      -154128.554    -0.999
   5   2s1/2  1/2  -1   2     -38.16530875       154128.522     0.999
                                                     -0.032     0.000

   5   2p3/2 -3/2  -2  10     -31.29789181       -25845.789    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789322        -8615.190    -0.333
   5   2p1/2 -1/2   1   5     -31.72088182       -45066.955     0.332
   5   2p3/2  1/2  -2   2     -31.29789464         8615.334     0.333
   5   2p1/2  1/2   1   2     -31.72088044        45066.815    -0.332
   5   2p3/2  3/2  -2   2     -31.29789605        25845.783     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523714       -21263.480    -1.000
   5   3s1/2  1/2  -1   3      -3.39525356        21263.484     1.000
                                                      0.004    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109919        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110460         -991.764    -0.334
   5   3p1/2 -1/2   1   5      -1.70940435        -5204.050     0.333
   5   3p3/2  1/2  -2   3      -1.66111000          992.326     0.333
   5   3p1/2  1/2   1   3      -1.70939893         5203.488    -0.333
   5   3p3/2  3/2  -2   3      -1.66111541         2976.135     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.027
                                      (S)            -0.027
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000010

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973203     -2023733.742    -0.991
   6   1s1/2  1/2  -1   1    -392.05973208      2023733.745     0.991
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575746      -180158.093    -0.998
   6   2s1/2  1/2  -1   2     -43.01573453       180158.221     0.998
                                                      0.128    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973399       -30275.956    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972799       -10092.281    -0.333
   6   2p1/2 -1/2   1   5     -36.14001126       -53012.950     0.332
   6   2p3/2  1/2  -2   2     -35.61972200        10091.696     0.333
   6   2p1/2  1/2   1   2     -36.14001713        53013.513    -0.332
   6   2p3/2  3/2  -2   2     -35.61971600        30275.977     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95776949       -25419.149    -1.000
   6   3s1/2  1/2  -1   3      -3.95771011        25419.106     1.000
                                                     -0.043     0.000

   6   3p3/2 -3/2  -2  14      -2.03869560        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867625        -1203.231    -0.332
   6   3p1/2 -1/2   1   5      -2.10024171        -6334.073     0.332
   6   3p3/2  1/2  -2   3      -2.03865691         1201.321     0.334
   6   3p1/2  1/2   1   3      -2.10026112         6335.993    -0.334
   6   3p3/2  3/2  -2   3      -2.03863758         3606.820     1.000
                                                     -0.000     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:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22300431     -2312162.917    -0.990
   7   1s1/2  1/2  -1   1    -430.22300474      2312162.904     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06715675      -209110.811    -0.998
   7   2s1/2  1/2  -1   2     -48.06723526       209110.374     0.998
                                                     -0.437     0.000

   7   2p3/2 -3/2  -2   9     -40.12187481       -35186.947    -0.998
   7   2p3/2 -1/2  -2   4     -40.12189532       -11728.015    -0.333
   7   2p1/2 -1/2   1   5     -40.75551627       -61884.681     0.332
   7   2p3/2  1/2  -2   3     -40.12191582        11729.925     0.333
   7   2p1/2  1/2   1   3     -40.75549622        61882.846    -0.332
   7   2p3/2  3/2  -2   2     -40.12193633        35186.873     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492664       -29955.157    -1.000
   7   3s1/2  1/2  -1   3      -4.50511051        29955.349     1.000
                                                      0.191    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712443        -4288.549    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718389        -1426.726    -0.335
   7   3p1/2 -1/2   1   5      -2.47404282        -7572.164     0.335
   7   3p3/2  1/2  -2   3      -2.39724345         1432.340     0.331
   7   3p1/2  1/2   1   3      -2.47398300         7566.507    -0.331
   7   3p3/2  3/2  -2   3      -2.39730309         4288.593     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.257
                                      (S)            -0.259
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362544132
                  INT       -0.0362544132     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004667
                  INT       -0.0000004667     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001285
                  INT        0.0000001285     RAT   1.0000000002
 IT   2  charge   DNS       -0.0037337516
                  INT       -0.0037337516     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000389046
                  INT       -0.0000389046     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000433
                  INT       -0.0000000433     RAT   1.0000000000
 IT   3  charge   DNS        0.0111516500
                  INT        0.0111516500     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000477684
                  INT       -0.0000477684     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008827
                  INT        0.0000008827     RAT   1.0000000000
 IT   4  charge   DNS        0.0115412178
                  INT        0.0115412178     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000358776
                  INT       -0.0000358776     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001680
                  INT        0.0000001680     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637712203
                  INT       -0.0637712203     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000077606
                  INT       -0.0000077606     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005957
                  INT       -0.0000005957     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686360549
                  INT       -0.0686360549     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000039620
                  INT       -0.0000039620     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000009951
                  INT       -0.0000009951     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620136806
                  INT       -0.0620136806     RAT   1.0000000000
 IT   7  spin     DNS        0.0000789836
                  INT        0.0000789836     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000105465
                  INT       -0.0000105465     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200278370
 <SCF>:     TOTDOSEF    25.4202530541  TOTDOSEFX   25.4202530541

 <CHRDNS>:  TOTNOS       9.0200278370  DQ           0.0000278370
 <CHRDNS>:  TOTDOS      25.4202530541  TOTDOSX     25.4202530541


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00002784 els.
 E_F CORRECTION     -0.00000110
 NEW FERMI ENERGY    0.70186429


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0013   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329605 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1051   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.9441   0.6502    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1404   2.6149   -0.0076  -0.0002   0.00062 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5463   3.8940   -0.0071  -0.0002   0.00062 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111057 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7317   3.5963    0.0000  -0.0005   0.00015  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9768   4.9839    0.0006  -0.0005   0.00015  0.00001    -0.05 v+c    0.00
 E_band         2.88500187 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5742   4.5954    0.0033  -0.0005   0.00005  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7526   6.0596    0.0039  -0.0005   0.00005  0.00001    -0.04 v+c    0.00
 E_band         3.50638903 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    1.3903   0.7388    0.0004  -0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0044   0.0001  -0.00019 -0.00000    -0.00 cor   -0.03
  f    0.2859   0.0697    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0049   0.0001  -0.00020 -0.00000     0.01 v+c   -0.01
 E_band         2.14751921 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.06 s      0.09
  p    1.3434   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7078   3.5845    0.0045  -0.0005  -0.00018  0.00001     0.00 cor    0.09
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5165   5.0345    0.0051  -0.0006  -0.00019  0.00001    -0.05 v+c    0.04
 E_band         2.78728322 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.26
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8773   4.6099    0.0179   0.0027   0.00091 -0.00005    -0.03 cor   -0.26
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6817   6.1145    0.0184   0.0027   0.00090 -0.00005     0.11 v+c   -0.14
 E_band         3.44094045 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0002           -0.00001
 E_band         4.88219484 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955783585109872     
 <SCF>:   QEL    21.894006701061759     
 <SCF>:   QEL    22.983932583975943     
 <SCF>:   QEL    24.059623375587964     
 <SCF>:   QEL    21.944837423067160     
 <SCF>:   QEL    23.034458199286888     
 <SCF>:   QEL    24.114504186245114     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295679

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.6354D-05     B =  3.8009D-06
     rms-error for type  2:  V =  3.0801D-05     B =  2.5502D-05
     rms-error for type  3:  V =  3.1047D-05     B =  1.0035D-05
     rms-error for type  4:  V =  1.2810D-05     B =  1.6881D-05
     rms-error for type  5:  V =  1.0281D-05     B =  5.4649D-05
     rms-error for type  6:  V =  1.0111D-05     B =  6.8806D-05
     rms-error for type  7:  V =  1.4711D-05     B =  1.1398D-05
     iter. 125     average:  V =  3.1047D-05     B =  6.8806D-05

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 125 ERR 0.310E-04 0.688E-04 EF  0.70186 -0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295679    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613083     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679130
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025349     2     2    core     -
          V      3  23   2  s  1/2     -42.980594     2     4    core     -
          V      3  23   2  p  1/2     -36.104968
          V      3  23   2  p  3/2     -35.584675     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202337     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047985     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736177
          Cr     4  24   2  p  3/2     -40.102587     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487714     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457510
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652206     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165306     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297894     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059732     2     2    core     -
          V      6  23   2  s  1/2     -43.015746     2     4    core     -
          V      6  23   2  p  1/2     -36.140014
          V      6  23   2  p  3/2     -35.619725     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222999     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067194     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755504
          Cr     7  24   2  p  3/2     -40.121903     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505019     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474013
          Cr     7  24   3  p  3/2      -2.397214     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648002      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38647989       345271.030     0.997
                                                     -0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092480       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092467        23335.479     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165688        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165684        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397529        -6004.538     0.333
   1   2p3/2  1/2  -2   6      -3.96165679         1181.160     0.333
   1   2p1/2  1/2   1   2      -3.99397533         6004.547    -0.333
   1   2p3/2  3/2  -2   2      -3.96165674         3543.492     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    -355.61308337     -1761355.940    -0.992
   2   1s1/2  1/2  -1   1    -355.61308329      1761355.940     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322695      -154130.405    -0.999
   2   2s1/2  1/2  -1   2     -38.12322456       154130.418     0.999
                                                      0.013    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612715       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612651        -8615.570    -0.333
   2   2p1/2 -1/2   1   5     -31.67912939       -45068.323     0.332
   2   2p3/2  1/2  -2   6     -31.25612587         8615.504     0.333
   2   2p1/2  1/2   1   2     -31.67913002        45068.386    -0.332
   2   2p3/2  3/2  -2   2     -31.25612523        25846.612     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140294       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139597        21216.324     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975825        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975596         -988.499    -0.333
   2   3p1/2 -1/2   1   5      -1.67782315        -5184.925     0.333
   2   3p3/2  1/2  -2   3      -1.62975367          988.261     0.333
   2   3p1/2  1/2   1   3      -1.67782544         5185.163    -0.333
   2   3p3/2  3/2  -2   3      -1.62975138         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.011
                                      (S)             0.011
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000005

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534885     -2023733.280    -0.991
   3   1s1/2  1/2  -1   1    -392.02534878      2023733.282     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060007      -180158.087    -0.998
   3   2s1/2  1/2  -1   2     -42.98058807       180158.153     0.998
                                                      0.066    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467937       -30276.144    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467622       -10092.204    -0.333
   3   2p1/2 -1/2   1   5     -36.10496636       -53013.422     0.332
   3   2p3/2  1/2  -2   7     -35.58467307        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10496944        53013.718    -0.332
   3   2p3/2  3/2  -2   2     -35.58466992        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792075       -25384.352    -1.000
   3   3s1/2  1/2  -1   3      -3.92788959        25384.331     1.000
                                                     -0.021     0.000

   3   3p3/2 -3/2  -2  14      -2.01053782        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052766        -1199.934    -0.333
   3   3p1/2 -1/2   1   5      -2.07192631        -6320.035     0.333
   3   3p3/2  1/2  -2   3      -2.01051751         1198.931     0.334
   3   3p1/2  1/2   1   3      -2.07193649         6321.044    -0.333
   3   3p3/2  3/2  -2   3      -2.01050735         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233716     -2312158.836    -0.990
   4   1s1/2  1/2  -1   1    -430.20233702      2312158.838     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799095      -209108.673    -0.998
   4   2s1/2  1/2  -1   2     -48.04797817       209108.744     0.998
                                                      0.071    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259226       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258891       -11728.961    -0.333
   4   2p1/2 -1/2   1   5     -40.73617585       -61882.739     0.332
   4   2p3/2  1/2  -2   7     -40.10258557        11728.649     0.333
   4   2p1/2  1/2   1   2     -40.73617913        61883.038    -0.332
   4   2p3/2  3/2  -2   2     -40.10258222        35186.421     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772879       -29938.279    -1.000
   4   3s1/2  1/2  -1   3      -4.48769864        29938.250     1.000
                                                     -0.029     0.000

   4   3p3/2 -3/2  -2  13      -2.38082742        -4283.973    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081764        -1428.451    -0.333
   4   3p1/2 -1/2   1   5      -2.45750473        -7561.117     0.333
   4   3p3/2  1/2  -2   3      -2.38080786         1427.529     0.334
   4   3p1/2  1/2   1   3      -2.45751455         7562.046    -0.333
   4   3p3/2  3/2  -2   3      -2.38079808         4283.966     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220607     -1761353.448    -0.992
   5   1s1/2  1/2  -1   1    -355.65220583      1761353.448     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530377      -154128.553    -0.999
   5   2s1/2  1/2  -1   2     -38.16530885       154128.523     0.999
                                                     -0.029     0.000

   5   2p3/2 -3/2  -2  10     -31.29789228       -25845.789    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789359        -8615.195    -0.333
   5   2p1/2 -1/2   1   5     -31.72088207       -45066.949     0.332
   5   2p3/2  1/2  -2   2     -31.29789489         8615.329     0.333
   5   2p1/2  1/2   1   2     -31.72088080        45066.821    -0.332
   5   2p3/2  3/2  -2   2     -31.29789620        25845.784     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523773       -21263.481    -1.000
   5   3s1/2  1/2  -1   3      -3.39525290        21263.485     1.000
                                                      0.004    -0.000

   5   3p3/2 -3/2  -2  15      -1.66109977        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110476         -991.786    -0.334
   5   3p1/2 -1/2   1   5      -1.70940410        -5204.029     0.333
   5   3p3/2  1/2  -2   3      -1.66110975          992.304     0.333
   5   3p1/2  1/2   1   3      -1.70939910         5203.509    -0.333
   5   3p3/2  3/2  -2   3      -1.66111475         2976.135     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.025
                                      (S)            -0.025
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000009

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973168     -2023733.742    -0.991
   6   1s1/2  1/2  -1   1    -392.05973173      2023733.744     0.991
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575714      -180158.095    -0.998
   6   2s1/2  1/2  -1   2     -43.01573519       180158.218     0.998
                                                      0.122    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973373       -30275.956    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972799       -10092.269    -0.333
   6   2p1/2 -1/2   1   5     -36.14001151       -53012.962     0.332
   6   2p3/2  1/2  -2   2     -35.61972225        10091.709     0.333
   6   2p1/2  1/2   1   2     -36.14001713        53013.500    -0.332
   6   2p3/2  3/2  -2   2     -35.61971651        30275.977     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95776819       -25419.149    -1.000
   6   3s1/2  1/2  -1   3      -3.95771134        25419.108     1.000
                                                     -0.041     0.000

   6   3p3/2 -3/2  -2  14      -2.03869432        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867579        -1203.190    -0.332
   6   3p1/2 -1/2   1   5      -2.10024208        -6334.114     0.332
   6   3p3/2  1/2  -2   3      -2.03865727         1201.362     0.334
   6   3p1/2  1/2   1   3      -2.10026066         6335.952    -0.334
   6   3p3/2  3/2  -2   3      -2.03863877         3606.820     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.083
                                      (S)             0.084
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000014

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299861     -2312162.911    -0.990
   7   1s1/2  1/2  -1   1    -430.22299904      2312162.898     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06715487      -209110.804    -0.998
   7   2s1/2  1/2  -1   2     -48.06723354       209110.366     0.998
                                                     -0.438     0.000

   7   2p3/2 -3/2  -2   9     -40.12187252       -35186.945    -0.998
   7   2p3/2 -1/2  -2   4     -40.12189307       -11728.013    -0.333
   7   2p1/2 -1/2   1   5     -40.75551403       -61884.679     0.332
   7   2p3/2  1/2  -2   3     -40.12191362        11729.926     0.333
   7   2p1/2  1/2   1   3     -40.75549393        61882.841    -0.332
   7   2p3/2  3/2  -2   2     -40.12193417        35186.871     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492637       -29955.156    -1.000
   7   3s1/2  1/2  -1   3      -4.50511064        29955.348     1.000
                                                      0.192    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712416        -4288.549    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718375        -1426.720    -0.335
   7   3p1/2 -1/2   1   5      -2.47404281        -7572.170     0.335
   7   3p3/2  1/2  -2   3      -2.39724343         1432.346     0.331
   7   3p1/2  1/2   1   3      -2.47398285         7566.500    -0.331
   7   3p3/2  3/2  -2   3      -2.39730321         4288.592     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.258
                                      (S)            -0.259
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539083
                  INT       -0.0362539083     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004725
                  INT       -0.0000004725     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001302
                  INT        0.0000001302     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037341498
                  INT       -0.0037341498     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000393474
                  INT       -0.0000393474     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000423
                  INT       -0.0000000423     RAT   1.0000000002
 IT   3  charge   DNS        0.0111533122
                  INT        0.0111533122     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000482455
                  INT       -0.0000482455     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008857
                  INT        0.0000008857     RAT   1.0000000000
 IT   4  charge   DNS        0.0115436556
                  INT        0.0115436556     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000362323
                  INT       -0.0000362323     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001606
                  INT        0.0000001606     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637696610
                  INT       -0.0637696610     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000078747
                  INT       -0.0000078747     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005916
                  INT       -0.0000005916     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686340242
                  INT       -0.0686340242     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000037301
                  INT       -0.0000037301     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000010574
                  INT       -0.0000010574     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118557
                  INT       -0.0620118557     RAT   1.0000000000
 IT   7  spin     DNS        0.0000793274
                  INT        0.0000793274     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000106078
                  INT       -0.0000106078     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200009775
 <SCF>:     TOTDOSEF    25.4203224280  TOTDOSEFX   25.4203224280

 <CHRDNS>:  TOTNOS       9.0200009775  DQ           0.0000009775
 <CHRDNS>:  TOTDOS      25.4203224280  TOTDOSX     25.4203224280


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000098 els.
 E_F CORRECTION     -0.00000004
 NEW FERMI ENERGY    0.70186425


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0013   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329627 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    1.9442   0.6502    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1410   2.6149   -0.0076  -0.0002   0.00062 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0071  -0.0002   0.00062 -0.00000    -0.03 v+c   -0.01
 E_band         2.24110973 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7322   3.5963    0.0000  -0.0005   0.00015  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0006  -0.0005   0.00015  0.00001    -0.05 v+c    0.00
 E_band         2.88500138 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0034  -0.0005   0.00005  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0040  -0.0005   0.00004  0.00001    -0.04 v+c    0.00
 E_band         3.50639018 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.3904   0.7388    0.0004  -0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d    9.9740   2.5881    0.0044   0.0001  -0.00019 -0.00000    -0.00 cor   -0.02
  f    0.2859   0.0697    0.0001  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0050   0.0001  -0.00020 -0.00000     0.01 v+c   -0.01
 E_band         2.14751885 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.08
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7076   3.5845    0.0047  -0.0005  -0.00018  0.00001     0.00 cor    0.08
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5164   5.0345    0.0052  -0.0006  -0.00019  0.00001    -0.05 v+c    0.03
 E_band         2.78728278 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.14 s     -0.26
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0180   0.0027   0.00091 -0.00005    -0.03 cor   -0.26
  f    0.2630   0.0637    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0185   0.0027   0.00090 -0.00005     0.11 v+c   -0.14
 E_band         3.44094027 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219481 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955784302187656     
 <SCF>:   QEL    21.894005348062056     
 <SCF>:   QEL    22.983931529131496     
 <SCF>:   QEL    24.059625208887514     
 <SCF>:   QEL    21.944836761173178     
 <SCF>:   QEL    23.034457411949674     
 <SCF>:   QEL    24.114503809973158     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95578  -0.04422   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295676

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.2722D-05     B =  3.3227D-06
     rms-error for type  2:  V =  8.6988D-06     B =  2.4159D-05
     rms-error for type  3:  V =  1.1207D-05     B =  9.6937D-06
     rms-error for type  4:  V =  2.7030D-05     B =  1.6516D-05
     rms-error for type  5:  V =  8.1200D-06     B =  5.0712D-05
     rms-error for type  6:  V =  1.1718D-05     B =  6.6496D-05
     rms-error for type  7:  V =  1.5821D-05     B =  1.1242D-05
     iter. 126     average:  V =  2.7030D-05     B =  6.6496D-05

     execution time for last iteration        13.240 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 126 ERR 0.270E-04 0.665E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295676    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679126
          Ti     2  22   2  p  3/2     -31.256123     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025340     2     2    core     -
          V      3  23   2  s  1/2     -42.980591     2     4    core     -
          V      3  23   2  p  1/2     -36.104964
          V      3  23   2  p  3/2     -35.584671     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010523     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202325     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047980     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736173
          Cr     4  24   2  p  3/2     -40.102582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380813     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652207     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165307     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720882
          Ti     5  22   2  p  3/2     -31.297895     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059731     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619726     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222988     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474013
          Cr     7  24   3  p  3/2      -2.397214     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648016      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648003       345271.030     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092496       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092483        23335.479     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165704        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165699        -1181.169    -0.333
   1   2p1/2 -1/2   1   6      -3.99397543        -6004.538     0.333
   1   2p3/2  1/2  -2   5      -3.96165694         1181.159     0.333
   1   2p1/2  1/2   1   2      -3.99397548         6004.547    -0.333
   1   2p3/2  3/2  -2   2      -3.96165689         3543.492     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    -355.61307462     -1761355.932    -0.992
   2   1s1/2  1/2  -1   1    -355.61307453      1761355.932     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322408      -154130.394    -0.999
   2   2s1/2  1/2  -1   2     -38.12322146       154130.408     0.999
                                                      0.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612364       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612294        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.67912571       -45068.316     0.332
   2   2p3/2  1/2  -2   6     -31.25612224         8615.500     0.333
   2   2p1/2  1/2   1   2     -31.67912640        45068.385    -0.332
   2   2p3/2  3/2  -2   2     -31.25612154        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140329       -21216.324    -1.000
   2   3s1/2  1/2  -1   3      -3.36139566        21216.322     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975861        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975610         -988.511    -0.333
   2   3p1/2 -1/2   1   5      -1.67782305        -5184.913     0.333
   2   3p3/2  1/2  -2   3      -1.62975358          988.250     0.333
   2   3p1/2  1/2   1   3      -1.67782557         5185.174    -0.333
   2   3p3/2  3/2  -2   3      -1.62975107         2965.140     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          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   8    -392.02533969     -2023733.272    -0.991
   3   1s1/2  1/2  -1   1    -392.02533961      2023733.274     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059677      -180158.076    -0.998
   3   2s1/2  1/2  -1   2     -42.98058484       180158.142     0.998
                                                      0.066    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467543       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467230       -10092.202    -0.333
   3   2p1/2 -1/2   1   5     -36.10496240       -53013.418     0.332
   3   2p3/2  1/2  -2   7     -35.58466916        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10496547        53013.713    -0.332
   3   2p3/2  3/2  -2   2     -35.58466603        30276.153     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792063       -25384.349    -1.000
   3   3s1/2  1/2  -1   3      -3.92788962        25384.328     1.000
                                                     -0.021     0.000

   3   3p3/2 -3/2  -2  14      -2.01053771        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052760        -1199.931    -0.333
   3   3p1/2 -1/2   1   5      -2.07192628        -6320.037     0.333
   3   3p3/2  1/2  -2   3      -2.01051749         1198.933     0.334
   3   3p1/2  1/2   1   3      -2.07193642         6321.040    -0.333
   3   3p3/2  3/2  -2   3      -2.01050739         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20232547     -2312158.824    -0.990
   4   1s1/2  1/2  -1   1    -430.20232532      2312158.826     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798709      -209108.658    -0.998
   4   2s1/2  1/2  -1   2     -48.04797390       209108.731     0.998
                                                      0.073    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258751       -35186.405    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258405       -11728.965    -0.333
   4   2p1/2 -1/2   1   5     -40.73617082       -61882.728     0.332
   4   2p3/2  1/2  -2   7     -40.10258060        11728.643     0.333
   4   2p1/2  1/2   1   2     -40.73617420        61883.037    -0.332
   4   2p3/2  3/2  -2   2     -40.10257714        35186.417     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772904       -29938.277    -1.000
   4   3s1/2  1/2  -1   3      -4.48769795        29938.246     1.000
                                                     -0.030     0.000

   4   3p3/2 -3/2  -2  13      -2.38082766        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081757        -1428.466    -0.333
   4   3p1/2 -1/2   1   5      -2.45750434        -7561.101     0.333
   4   3p3/2  1/2  -2   3      -2.38080748         1427.514     0.334
   4   3p1/2  1/2   1   3      -2.45751447         7562.059    -0.333
   4   3p3/2  3/2  -2   3      -2.38079740         4283.965     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.045
                                      (S)             0.045
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220663     -1761353.447    -0.992
   5   1s1/2  1/2  -1   1    -355.65220641      1761353.447     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530495      -154128.551    -0.999
   5   2s1/2  1/2  -1   2     -38.16530928       154128.526     0.999
                                                     -0.025     0.000

   5   2p3/2 -3/2  -2  10     -31.29789338       -25845.788    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789449        -8615.205    -0.333
   5   2p1/2 -1/2   1   5     -31.72088279       -45066.940     0.332
   5   2p3/2  1/2  -2   6     -31.29789560         8615.319     0.333
   5   2p1/2  1/2   1   2     -31.72088170        45066.830    -0.332
   5   2p3/2  3/2  -2   2     -31.29789671        25845.784     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39523893       -21263.482    -1.000
   5   3s1/2  1/2  -1   3      -3.39525183        21263.486     1.000
                                                      0.004    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110093        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110517         -991.825    -0.333
   5   3p1/2 -1/2   1   5      -1.70940376        -5203.990     0.333
   5   3p3/2  1/2  -2   3      -1.66110941          992.265     0.333
   5   3p1/2  1/2   1   3      -1.70939951         5203.549    -0.333
   5   3p3/2  3/2  -2   3      -1.66111366         2976.136     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.021
                                      (S)            -0.021
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000008

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973134     -2023733.740    -0.991
   6   1s1/2  1/2  -1   1    -392.05973138      2023733.742     0.991
                                                      0.003    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575681      -180158.100    -0.998
   6   2s1/2  1/2  -1   2     -43.01573663       180158.212     0.998
                                                      0.112    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973352       -30275.957    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972824       -10092.246    -0.333
   6   2p1/2 -1/2   1   5     -36.14001222       -53012.983     0.332
   6   2p3/2  1/2  -2   2     -35.61972296        10091.731     0.333
   6   2p1/2  1/2   1   2     -36.14001738        53013.478    -0.332
   6   2p3/2  3/2  -2   2     -35.61971769        30275.976     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95776597       -25419.149    -1.000
   6   3s1/2  1/2  -1   3      -3.95771369        25419.111     1.000
                                                     -0.038     0.000

   6   3p3/2 -3/2  -2  14      -2.03869212        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867509        -1203.117    -0.332
   6   3p1/2 -1/2   1   5      -2.10024287        -6334.189     0.332
   6   3p3/2  1/2  -2   3      -2.03865806         1201.435     0.334
   6   3p1/2  1/2   1   3      -2.10025995         6335.879    -0.334
   6   3p3/2  3/2  -2   3      -2.03864104         3606.821     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.077
                                      (S)             0.077
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000013

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298788     -2312162.899    -0.990
   7   1s1/2  1/2  -1   1    -430.22298831      2312162.886     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06715140      -209110.791    -0.998
   7   2s1/2  1/2  -1   2     -48.06723036       209110.351     0.998
                                                     -0.439     0.000

   7   2p3/2 -3/2  -2   9     -40.12186826       -35186.942    -0.998
   7   2p3/2 -1/2  -2   4     -40.12188888       -11728.008    -0.333
   7   2p1/2 -1/2   1   5     -40.75550985       -61884.677     0.332
   7   2p3/2  1/2  -2   3     -40.12190951        11729.929     0.333
   7   2p1/2  1/2   1   3     -40.75548968        61882.832    -0.332
   7   2p3/2  3/2  -2   2     -40.12193013        35186.868     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492595       -29955.155    -1.000
   7   3s1/2  1/2  -1   3      -4.50511093        29955.347     1.000
                                                      0.192    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712371        -4288.549    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718353        -1426.709    -0.335
   7   3p1/2 -1/2   1   5      -2.47404282        -7572.180     0.335
   7   3p3/2  1/2  -2   3      -2.39724345         1432.357     0.331
   7   3p1/2  1/2   1   3      -2.47398263         7566.488    -0.331
   7   3p3/2  3/2  -2   3      -2.39730346         4288.592     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.259
                                      (S)            -0.260
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539039
                  INT       -0.0362539039     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004811
                  INT       -0.0000004811     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001331
                  INT        0.0000001331     RAT   1.0000000002
 IT   2  charge   DNS       -0.0037341087
                  INT       -0.0037341087     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000401481
                  INT       -0.0000401481     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000400
                  INT       -0.0000000400     RAT   0.9999999997
 IT   3  charge   DNS        0.0111533459
                  INT        0.0111533459     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000490961
                  INT       -0.0000490961     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008908
                  INT        0.0000008908     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437189
                  INT        0.0115437189     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000368619
                  INT       -0.0000368619     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001472
                  INT        0.0000001472     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637696415
                  INT       -0.0637696415     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000080740
                  INT       -0.0000080740     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005845
                  INT       -0.0000005845     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339926
                  INT       -0.0686339926     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000033043
                  INT       -0.0000033043     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000011697
                  INT       -0.0000011697     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118064
                  INT       -0.0620118064     RAT   1.0000000000
 IT   7  spin     DNS        0.0000799599
                  INT        0.0000799599     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000107188
                  INT       -0.0000107188     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200006611
 <SCF>:     TOTDOSEF    25.4203287179  TOTDOSEFX   25.4203287179

 <CHRDNS>:  TOTNOS       9.0200006611  DQ           0.0000006611
 <CHRDNS>:  TOTDOS      25.4203287179  TOTDOSX     25.4203287179


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000066 els.
 E_F CORRECTION     -0.00000003
 NEW FERMI ENERGY    0.70186423


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0014   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329643 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    1.9442   0.6502    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0078  -0.0002   0.00063 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0072  -0.0002   0.00063 -0.00000    -0.03 v+c   -0.01
 E_band         2.24111079 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0000  -0.0005   0.00015  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0006  -0.0005   0.00015  0.00001    -0.05 v+c   -0.00
 E_band         2.88500200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    1.7422   0.7619    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0034  -0.0005   0.00004  0.00001     0.00 cor    0.04
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0041  -0.0005   0.00004  0.00001    -0.04 v+c    0.00
 E_band         3.50638946 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.3904   0.7388    0.0004  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0044   0.0001  -0.00019 -0.00000    -0.00 cor   -0.02
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0050   0.0001  -0.00020 -0.00000     0.01 v+c   -0.01
 E_band         2.14751832 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.08
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7076   3.5845    0.0050  -0.0005  -0.00019  0.00001     0.00 cor    0.08
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5164   5.0345    0.0056  -0.0005  -0.00020  0.00001    -0.05 v+c    0.03
 E_band         2.78728254 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.26
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0182   0.0027   0.00091 -0.00005    -0.03 cor   -0.26
  f    0.2630   0.0637    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0188   0.0027   0.00091 -0.00005     0.12 v+c   -0.14
 E_band         3.44094027 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219451 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955785257367946     
 <SCF>:   QEL    21.894007245175096     
 <SCF>:   QEL    22.983932673141616     
 <SCF>:   QEL    24.059623872419685     
 <SCF>:   QEL    21.944836032922883     
 <SCF>:   QEL    23.034457232377438     
 <SCF>:   QEL    24.114503923129138     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.2445D-05     B =  2.4683D-06
     rms-error for type  2:  V =  2.7393D-05     B =  2.1742D-05
     rms-error for type  3:  V =  2.0258D-05     B =  9.1228D-06
     rms-error for type  4:  V =  6.2089D-06     B =  1.5875D-05
     rms-error for type  5:  V =  3.9248D-06     B =  4.3573D-05
     rms-error for type  6:  V =  9.7209D-06     B =  6.2347D-05
     rms-error for type  7:  V =  1.9531D-05     B =  1.0961D-05
     iter. 127     average:  V =  2.7393D-05     B =  6.2347D-05

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 127 ERR 0.274E-04 0.623E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613065     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679122
          Ti     2  22   2  p  3/2     -31.256119     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025329     2     2    core     -
          V      3  23   2  s  1/2     -42.980587     2     4    core     -
          V      3  23   2  p  1/2     -36.104959
          V      3  23   2  p  3/2     -35.584666     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202312     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047976     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736167
          Cr     4  24   2  p  3/2     -40.102577     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652207     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165308     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720883
          Ti     5  22   2  p  3/2     -31.297896     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059731     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619726     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038667     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222976     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067187     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755495
          Cr     7  24   2  p  3/2     -40.121894     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648041      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648027       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092518       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092504        23335.478     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165724        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165719        -1181.169    -0.333
   1   2p1/2 -1/2   1   6      -3.99397563        -6004.538     0.333
   1   2p3/2  1/2  -2   5      -3.96165714         1181.159     0.333
   1   2p1/2  1/2   1   2      -3.99397568         6004.547    -0.333
   1   2p3/2  3/2  -2   2      -3.96165708         3543.492     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    -355.61306483     -1761355.923    -0.992
   2   1s1/2  1/2  -1   1    -355.61306473      1761355.923     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322083      -154130.382    -0.999
   2   2s1/2  1/2  -1   2     -38.12321792       154130.398     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611967       -25846.605    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611889        -8615.575    -0.333
   2   2p1/2 -1/2   1   5     -31.67912154       -45068.307     0.332
   2   2p3/2  1/2  -2   6     -31.25611811         8615.496     0.333
   2   2p1/2  1/2   1   2     -31.67912230        45068.384    -0.332
   2   2p3/2  3/2  -2   2     -31.25611733        25846.608     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140366       -21216.322    -1.000
   2   3s1/2  1/2  -1   3      -3.36139513        21216.320     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975899        -2965.140    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975617         -988.526    -0.333
   2   3p1/2 -1/2   1   5      -1.67782282        -5184.896     0.333
   2   3p3/2  1/2  -2   3      -1.62975336          988.234     0.333
   2   3p1/2  1/2   1   3      -1.67782564         5185.189    -0.333
   2   3p3/2  3/2  -2   3      -1.62975054         2965.140     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:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02532941     -2023733.262    -0.991
   3   1s1/2  1/2  -1   1    -392.02532931      2023733.264     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059300      -180158.064    -0.998
   3   2s1/2  1/2  -1   2     -42.98058114       180158.129     0.998
                                                      0.065    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467094       -30276.139    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466783       -10092.200    -0.333
   3   2p1/2 -1/2   1   5     -36.10495789       -53013.414     0.332
   3   2p3/2  1/2  -2   7     -35.58466471        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10496094        53013.707    -0.332
   3   2p3/2  3/2  -2   2     -35.58466159        30276.150     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792041       -25384.346    -1.000
   3   3s1/2  1/2  -1   3      -3.92788956        25384.326     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01053750        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052744        -1199.929    -0.333
   3   3p1/2 -1/2   1   5      -2.07192615        -6320.038     0.333
   3   3p3/2  1/2  -2   3      -2.01051737         1198.935     0.334
   3   3p1/2  1/2   1   3      -2.07193625         6321.037    -0.333
   3   3p3/2  3/2  -2   3      -2.01050731         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20231252     -2312158.811    -0.990
   4   1s1/2  1/2  -1   1    -430.20231235      2312158.813     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798292      -209108.640    -0.998
   4   2s1/2  1/2  -1   2     -48.04796918       209108.716     0.998
                                                      0.076    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258234       -35186.401    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257874       -11728.970    -0.333
   4   2p1/2 -1/2   1   5     -40.73616528       -61882.715     0.332
   4   2p3/2  1/2  -2   7     -40.10257514        11728.635     0.333
   4   2p1/2  1/2   1   2     -40.73616880        61883.037    -0.332
   4   2p3/2  3/2  -2   2     -40.10257154        35186.414     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772948       -29938.274    -1.000
   4   3s1/2  1/2  -1   3      -4.48769708        29938.242     1.000
                                                     -0.032     0.000

   4   3p3/2 -3/2  -2  13      -2.38082808        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081756        -1428.485    -0.333
   4   3p1/2 -1/2   1   5      -2.45750390        -7561.080     0.333
   4   3p3/2  1/2  -2   3      -2.38080705         1427.494     0.334
   4   3p1/2  1/2   1   3      -2.45751446         7562.078    -0.333
   4   3p3/2  3/2  -2   3      -2.38079654         4283.965     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220694     -1761353.446    -0.992
   5   1s1/2  1/2  -1   1    -355.65220675      1761353.446     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530613      -154128.548    -0.999
   5   2s1/2  1/2  -1   2     -38.16530949       154128.529     0.999
                                                     -0.020     0.000

   5   2p3/2 -3/2  -2  10     -31.29789444       -25845.788    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789530        -8615.218    -0.333
   5   2p1/2 -1/2   1   5     -31.72088334       -45066.927     0.332
   5   2p3/2  1/2  -2   6     -31.29789615         8615.306     0.333
   5   2p1/2  1/2   1   2     -31.72088250        45066.843    -0.332
   5   2p3/2  3/2  -2   2     -31.29789701        25845.784     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524035       -21263.484    -1.000
   5   3s1/2  1/2  -1   3      -3.39525035        21263.487     1.000
                                                      0.003    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110231        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110559         -991.875    -0.333
   5   3p1/2 -1/2   1   5      -1.70940323        -5203.941     0.333
   5   3p3/2  1/2  -2   3      -1.66110888          992.216     0.333
   5   3p1/2  1/2   1   3      -1.70939994         5203.599    -0.333
   5   3p3/2  3/2  -2   3      -1.66111216         2976.136     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000006

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973058     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05973062      2023733.740     0.991
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575601      -180158.105    -0.998
   6   2s1/2  1/2  -1   2     -43.01573817       180158.204     0.998
                                                      0.099    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973288       -30275.957    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972821       -10092.216    -0.333
   6   2p1/2 -1/2   1   5     -36.14001279       -53013.011     0.332
   6   2p3/2  1/2  -2   2     -35.61972355        10091.761     0.333
   6   2p1/2  1/2   1   2     -36.14001735        53013.449    -0.332
   6   2p3/2  3/2  -2   2     -35.61971888        30275.974     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95776290       -25419.148    -1.000
   6   3s1/2  1/2  -1   3      -3.95771667        25419.114     1.000
                                                     -0.033     0.000

   6   3p3/2 -3/2  -2  14      -2.03868910        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867403        -1203.019    -0.333
   6   3p1/2 -1/2   1   5      -2.10024379        -6334.287     0.332
   6   3p3/2  1/2  -2   3      -2.03865897         1201.532     0.334
   6   3p1/2  1/2   1   3      -2.10025890         6335.782    -0.334
   6   3p3/2  3/2  -2   3      -2.03864392         3606.821     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.068
                                      (S)             0.068
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000011

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22297576     -2312162.886    -0.990
   7   1s1/2  1/2  -1   1    -430.22297618      2312162.873     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06714740      -209110.776    -0.998
   7   2s1/2  1/2  -1   2     -48.06722677       209110.335     0.998
                                                     -0.442     0.000

   7   2p3/2 -3/2  -2   9     -40.12186339       -35186.938    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188412       -11728.002    -0.333
   7   2p1/2 -1/2   1   5     -40.75550512       -61884.675     0.332
   7   2p3/2  1/2  -2   3     -40.12190485        11729.932     0.333
   7   2p1/2  1/2   1   3     -40.75548485        61882.820    -0.332
   7   2p3/2  3/2  -2   2     -40.12192558        35186.864     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492533       -29955.153    -1.000
   7   3s1/2  1/2  -1   3      -4.50511131        29955.345     1.000
                                                      0.193    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712306        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718321        -1426.694    -0.335
   7   3p1/2 -1/2   1   5      -2.47404282        -7572.195     0.335
   7   3p3/2  1/2  -2   3      -2.39724345         1432.373     0.331
   7   3p1/2  1/2   1   3      -2.47398230         7566.472    -0.331
   7   3p3/2  3/2  -2   3      -2.39730379         4288.592     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.261
                                      (S)            -0.262
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362538943
                  INT       -0.0362538943     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004963
                  INT       -0.0000004963     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001371
                  INT        0.0000001371     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037340953
                  INT       -0.0037340953     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000412210
                  INT       -0.0000412210     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000374
                  INT       -0.0000000374     RAT   1.0000000000
 IT   3  charge   DNS        0.0111534240
                  INT        0.0111534240     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000502629
                  INT       -0.0000502629     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008987
                  INT        0.0000008987     RAT   1.0000000000
 IT   4  charge   DNS        0.0115438323
                  INT        0.0115438323     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000377324
                  INT       -0.0000377324     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001297
                  INT        0.0000001297     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637695939
                  INT       -0.0637695939     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000083510
                  INT       -0.0000083510     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005753
                  INT       -0.0000005753     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339321
                  INT       -0.0686339321     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000027517
                  INT       -0.0000027517     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000013191
                  INT       -0.0000013191     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117353
                  INT       -0.0620117353     RAT   1.0000000000
 IT   7  spin     DNS        0.0000808213
                  INT        0.0000808213     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000108712
                  INT       -0.0000108712     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199996599
 <SCF>:     TOTDOSEF    25.4203335229  TOTDOSEFX   25.4203335229

 <CHRDNS>:  TOTNOS       9.0199996599  DQ          -0.0000003401
 <CHRDNS>:  TOTDOS      25.4203335229  TOTDOSX     25.4203335229


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000034 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70186424


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0014   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329676 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.01
  p    1.9442   0.6502    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0079  -0.0002   0.00064 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0074  -0.0002   0.00063 -0.00000    -0.03 v+c   -0.02
 E_band         2.24111160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0001  -0.0005   0.00016  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0005  -0.0005   0.00016  0.00001    -0.05 v+c   -0.00
 E_band         2.88500239 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7422   0.7619    0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0035  -0.0005   0.00004  0.00001     0.00 cor    0.05
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0042  -0.0006   0.00004  0.00001    -0.05 v+c    0.00
 E_band         3.50638979 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.3904   0.7388    0.0004  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0045   0.0001  -0.00020 -0.00000    -0.00 cor   -0.02
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0050   0.0001  -0.00021 -0.00000     0.01 v+c   -0.01
 E_band         2.14751768 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.04 s      0.07
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0054  -0.0004  -0.00020  0.00000     0.00 cor    0.07
  f    0.2742   0.0666    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.5164   5.0345    0.0060  -0.0004  -0.00021  0.00000    -0.04 v+c    0.03
 E_band         2.78728191 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.26
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0184   0.0027   0.00092 -0.00005    -0.03 cor   -0.26
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0190   0.0028   0.00091 -0.00005     0.12 v+c   -0.14
 E_band         3.44094032 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219439 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786595533285     
 <SCF>:   QEL    21.894008462878265     
 <SCF>:   QEL    22.983933070352144     
 <SCF>:   QEL    24.059624078630037     
 <SCF>:   QEL    21.944834980915896     
 <SCF>:   QEL    23.034456215093037     
 <SCF>:   QEL    24.114503788393783     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  2.3948D-06     B =  1.4694D-06
     rms-error for type  2:  V =  3.3054D-05     B =  1.8630D-05
     rms-error for type  3:  V =  1.5633D-05     B =  8.5464D-06
     rms-error for type  4:  V =  4.1553D-06     B =  1.5094D-05
     rms-error for type  5:  V =  4.4312D-06     B =  3.4487D-05
     rms-error for type  6:  V =  1.2575D-05     B =  5.6847D-05
     rms-error for type  7:  V =  2.4406D-05     B =  1.0697D-05
     iter. 128     average:  V =  3.3054D-05     B =  5.6847D-05

     execution time for last iteration        13.242 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 128 ERR 0.331E-04 0.568E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123218     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679121
          Ti     2  22   2  p  3/2     -31.256117     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025326     2     2    core     -
          V      3  23   2  s  1/2     -42.980586     2     4    core     -
          V      3  23   2  p  1/2     -36.104958
          V      3  23   2  p  3/2     -35.584665     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202309     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736165
          Cr     4  24   2  p  3/2     -40.102575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652206     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165308     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720883
          Ti     5  22   2  p  3/2     -31.297895     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059730     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619725     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222972     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067186     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755493
          Cr     7  24   2  p  3/2     -40.121893     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648068      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648054       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092531       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75092517        23335.478     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165738        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165733        -1181.169    -0.333
   1   2p1/2 -1/2   1   6      -3.99397577        -6004.538     0.333
   1   2p3/2  1/2  -2   5      -3.96165727         1181.159     0.333
   1   2p1/2  1/2   1   2      -3.99397582         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165722         3543.492     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    -355.61306203     -1761355.920    -0.992
   2   1s1/2  1/2  -1   1    -355.61306192      1761355.921     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321989      -154130.379    -0.999
   2   2s1/2  1/2  -1   2     -38.12321677       154130.395     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611853       -25846.604    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611769        -8615.578    -0.333
   2   2p1/2 -1/2   1   5     -31.67912027       -45068.303     0.332
   2   2p3/2  1/2  -2   6     -31.25611686         8615.492     0.333
   2   2p1/2  1/2   1   2     -31.67912109        45068.386    -0.332
   2   2p3/2  3/2  -2   2     -31.25611602        25846.607     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140380       -21216.321    -1.000
   2   3s1/2  1/2  -1   3      -3.36139464        21216.319     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975913        -2965.140    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975610         -988.537    -0.333
   2   3p1/2 -1/2   1   5      -1.67782254        -5184.885     0.333
   2   3p3/2  1/2  -2   3      -1.62975308          988.223     0.333
   2   3p1/2  1/2   1   3      -1.67782557         5185.200    -0.333
   2   3p3/2  3/2  -2   3      -1.62975005         2965.140     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:  0.00000008

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02532636     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02532625      2023733.262     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059183      -180158.060    -0.998
   3   2s1/2  1/2  -1   2     -42.98057997       180158.125     0.998
                                                      0.065    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466957       -30276.138    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466645       -10092.200    -0.333
   3   2p1/2 -1/2   1   5     -36.10495649       -53013.412     0.332
   3   2p3/2  1/2  -2   7     -35.58466333        10091.896     0.333
   3   2p1/2  1/2   1   2     -36.10495955        53013.706    -0.332
   3   2p3/2  3/2  -2   2     -35.58466021        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792026       -25384.345    -1.000
   3   3s1/2  1/2  -1   3      -3.92788938        25384.325     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01053736        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052728        -1199.930    -0.333
   3   3p1/2 -1/2   1   5      -2.07192599        -6320.038     0.333
   3   3p3/2  1/2  -2   3      -2.01051721         1198.934     0.334
   3   3p1/2  1/2   1   3      -2.07193609         6321.038    -0.333
   3   3p3/2  3/2  -2   3      -2.01050714         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20230863     -2312158.806    -0.990
   4   1s1/2  1/2  -1   1    -430.20230846      2312158.809     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798181      -209108.634    -0.998
   4   2s1/2  1/2  -1   2     -48.04796763       209108.712     0.998
                                                      0.078    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258091       -35186.400    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257719       -11728.975    -0.333
   4   2p1/2 -1/2   1   5     -40.73616359       -61882.707     0.332
   4   2p3/2  1/2  -2   7     -40.10257347        11728.629     0.333
   4   2p1/2  1/2   1   2     -40.73616723        61883.040    -0.332
   4   2p3/2  3/2  -2   2     -40.10256976        35186.413     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772982       -29938.274    -1.000
   4   3s1/2  1/2  -1   3      -4.48769639        29938.241     1.000
                                                     -0.033     0.000

   4   3p3/2 -3/2  -2  13      -2.38082840        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081755        -1428.501    -0.333
   4   3p1/2 -1/2   1   5      -2.45750355        -7561.064     0.333
   4   3p3/2  1/2  -2   3      -2.38080671         1427.478     0.334
   4   3p1/2  1/2   1   3      -2.45751444         7562.094    -0.333
   4   3p3/2  3/2  -2   3      -2.38079586         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220629     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220612      1761353.446     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530614      -154128.546    -0.999
   5   2s1/2  1/2  -1   2     -38.16530891       154128.530     0.999
                                                     -0.016     0.000

   5   2p3/2 -3/2  -2  10     -31.29789436       -25845.787    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789506        -8615.226    -0.333
   5   2p1/2 -1/2   1   5     -31.72088295       -45066.919     0.332
   5   2p3/2  1/2  -2   6     -31.29789577         8615.298     0.333
   5   2p1/2  1/2   1   2     -31.72088226        45066.850    -0.332
   5   2p3/2  3/2  -2   2     -31.29789647        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524099       -21263.484    -1.000
   5   3s1/2  1/2  -1   3      -3.39524923        21263.487     1.000
                                                      0.003    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110295        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110565         -991.905    -0.333
   5   3p1/2 -1/2   1   5      -1.70940271        -5203.911     0.333
   5   3p3/2  1/2  -2   3      -1.66110835          992.185     0.333
   5   3p1/2  1/2   1   3      -1.70940000         5203.629    -0.333
   5   3p3/2  3/2  -2   3      -1.66111106         2976.136     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000005

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972962     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972964      2023733.739     0.991
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575484      -180158.109    -0.998
   6   2s1/2  1/2  -1   2     -43.01573861       180158.199     0.998
                                                      0.090    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973182       -30275.958    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972758       -10092.195    -0.333
   6   2p1/2 -1/2   1   5     -36.14001256       -53013.030     0.332
   6   2p3/2  1/2  -2   2     -35.61972333        10091.782     0.333
   6   2p1/2  1/2   1   2     -36.14001672        53013.429    -0.332
   6   2p3/2  3/2  -2   2     -35.61971909        30275.973     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95776060       -25419.146    -1.000
   6   3s1/2  1/2  -1   3      -3.95771856        25419.115     1.000
                                                     -0.030     0.000

   6   3p3/2 -3/2  -2  14      -2.03868686        -3606.829    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867316        -1202.952    -0.333
   6   3p1/2 -1/2   1   5      -2.10024427        -6334.355     0.332
   6   3p3/2  1/2  -2   3      -2.03865946         1201.599     0.334
   6   3p1/2  1/2   1   3      -2.10025801         6335.714    -0.334
   6   3p3/2  3/2  -2   3      -2.03864577         3606.822     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.062
                                      (S)             0.062
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000010

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22297182     -2312162.882    -0.990
   7   1s1/2  1/2  -1   1    -430.22297225      2312162.869     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06714593      -209110.772    -0.998
   7   2s1/2  1/2  -1   2     -48.06722566       209110.329     0.998
                                                     -0.444     0.000

   7   2p3/2 -3/2  -2   9     -40.12186167       -35186.937    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188249       -11727.997    -0.333
   7   2p1/2 -1/2   1   5     -40.75550356       -61884.677     0.332
   7   2p3/2  1/2  -2   3     -40.12190332        11729.936     0.333
   7   2p1/2  1/2   1   3     -40.75548319        61882.814    -0.332
   7   2p3/2  3/2  -2   2     -40.12192414        35186.863     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492474       -29955.152    -1.000
   7   3s1/2  1/2  -1   3      -4.50511157        29955.345     1.000
                                                      0.193    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712247        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718290        -1426.680    -0.335
   7   3p1/2 -1/2   1   5      -2.47404279        -7572.208     0.335
   7   3p3/2  1/2  -2   3      -2.39724342         1432.386     0.331
   7   3p1/2  1/2   1   3      -2.47398199         7566.459    -0.331
   7   3p3/2  3/2  -2   3      -2.39730404         4288.592     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.262
                                      (S)            -0.264
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362538697
                  INT       -0.0362538697     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005153
                  INT       -0.0000005153     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001401
                  INT        0.0000001401     RAT   0.9999999996
 IT   2  charge   DNS       -0.0037341510
                  INT       -0.0037341510     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000419936
                  INT       -0.0000419936     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000367
                  INT       -0.0000000367     RAT   1.0000000003
 IT   3  charge   DNS        0.0111535506
                  INT        0.0111535506     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000511619
                  INT       -0.0000511619     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009064
                  INT        0.0000009064     RAT   1.0000000000
 IT   4  charge   DNS        0.0115440269
                  INT        0.0115440269     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000384176
                  INT       -0.0000384176     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000001179
                  INT        0.0000001179     RAT   1.0000000000
 IT   5  charge   DNS       -0.0637694798
                  INT       -0.0637694798     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000085715
                  INT       -0.0000085715     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005694
                  INT       -0.0000005694     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686337782
                  INT       -0.0686337782     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000023932
                  INT       -0.0000023932     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000014240
                  INT       -0.0000014240     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620116059
                  INT       -0.0620116059     RAT   1.0000000000
 IT   7  spin     DNS        0.0000814740
                  INT        0.0000814740     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000109892
                  INT       -0.0000109892     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199975071
 <SCF>:     TOTDOSEF    25.4203368037  TOTDOSEFX   25.4203368037

 <CHRDNS>:  TOTNOS       9.0199975071  DQ          -0.0000024929
 <CHRDNS>:  TOTDOS      25.4203368037  TOTDOSX     25.4203368037


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000249 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.70186434


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0014   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329725 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0081  -0.0002   0.00064 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0075  -0.0002   0.00064 -0.00000    -0.03 v+c   -0.02
 E_band         2.24111170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0001  -0.0005   0.00016  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9775   4.9839    0.0005  -0.0005   0.00016  0.00001    -0.05 v+c   -0.00
 E_band         2.88500287 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7422   0.7619    0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5746   4.5954    0.0036  -0.0006   0.00004  0.00001     0.00 cor    0.05
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0042  -0.0006   0.00004  0.00001    -0.05 v+c    0.00
 E_band         3.50639034 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.3904   0.7388    0.0004  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0045   0.0000  -0.00020 -0.00000    -0.00 cor   -0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0051   0.0000  -0.00021 -0.00000     0.00 v+c   -0.01
 E_band         2.14751750 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.04 s      0.06
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0057  -0.0004  -0.00021  0.00000     0.00 cor    0.06
  f    0.2742   0.0666    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0063  -0.0004  -0.00021  0.00000    -0.04 v+c    0.02
 E_band         2.78728209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.26
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0187   0.0027   0.00092 -0.00005    -0.03 cor   -0.26
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6811   6.1145    0.0193   0.0028   0.00091 -0.00005     0.12 v+c   -0.15
 E_band         3.44094054 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219490 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787688819878     
 <SCF>:   QEL    21.894008031935762     
 <SCF>:   QEL    22.983933089502756     
 <SCF>:   QEL    24.059623998871050     
 <SCF>:   QEL    21.944834245742953     
 <SCF>:   QEL    23.034456039100132     
 <SCF>:   QEL    24.114503261468151     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  7.7941D-06     B =  1.0191D-06
     rms-error for type  2:  V =  2.1404D-05     B =  1.6640D-05
     rms-error for type  3:  V =  9.9718D-06     B =  8.3407D-06
     rms-error for type  4:  V =  1.0407D-05     B =  1.4634D-05
     rms-error for type  5:  V =  7.9610D-06     B =  2.9004D-05
     rms-error for type  6:  V =  8.7589D-06     B =  5.3025D-05
     rms-error for type  7:  V =  2.1485D-05     B =  1.0704D-05
     iter. 129     average:  V =  2.1485D-05     B =  5.3025D-05

     execution time for last iteration        13.235 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 129 ERR 0.215E-04 0.530E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613047     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123213     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679114
          Ti     2  22   2  p  3/2     -31.256111     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025310     2     2    core     -
          V      3  23   2  s  1/2     -42.980580     2     4    core     -
          V      3  23   2  p  1/2     -36.104951
          V      3  23   2  p  3/2     -35.584658     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202288     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047968     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736157
          Cr     4  24   2  p  3/2     -40.102567     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652207     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165309     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720884
          Ti     5  22   2  p  3/2     -31.297897     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709402
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059729     2     2    core     -
          V      6  23   2  s  1/2     -43.015748     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619726     6    10    core     -
          V      6  23   3  s  1/2      -3.957740     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222953     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067180     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755486
          Cr     7  24   2  p  3/2     -40.121886     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648077      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648062       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092537       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75092522        23335.477     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165742        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165736        -1181.169    -0.333
   1   2p1/2 -1/2   1   6      -3.99397580        -6004.537     0.333
   1   2p3/2  1/2  -2   5      -3.96165731         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397586         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165725         3543.492     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    -355.61304658     -1761355.906    -0.992
   2   1s1/2  1/2  -1   1    -355.61304644      1761355.907     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321479      -154130.359    -0.999
   2   2s1/2  1/2  -1   2     -38.12321113       154130.378     0.999
                                                      0.019    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611229       -25846.600    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611131        -8615.584    -0.333
   2   2p1/2 -1/2   1   5     -31.67911366       -45068.289     0.332
   2   2p3/2  1/2  -2   6     -31.25611033         8615.484     0.333
   2   2p1/2  1/2   1   2     -31.67911462        45068.386    -0.332
   2   2p3/2  3/2  -2   2     -31.25610935        25846.603     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140447       -21216.318    -1.000
   2   3s1/2  1/2  -1   3      -3.36139368        21216.316     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975982        -2965.140    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975625         -988.565    -0.333
   2   3p1/2 -1/2   1   5      -1.67782213        -5184.855     0.333
   2   3p3/2  1/2  -2   3      -1.62975268          988.194     0.333
   2   3p1/2  1/2   1   3      -1.67782570         5185.227    -0.333
   2   3p3/2  3/2  -2   3      -1.62974910         2965.139     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000009

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02531027     -2023733.245    -0.991
   3   1s1/2  1/2  -1   1    -392.02531014      2023733.247     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98058604      -180158.041    -0.998
   3   2s1/2  1/2  -1   2     -42.98057424       180158.106     0.998
                                                      0.065    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466264       -30276.134    -0.998
   3   2p3/2 -1/2  -2   3     -35.58465954       -10092.198    -0.333
   3   2p1/2 -1/2   1   5     -36.10494951       -53013.405     0.332
   3   2p3/2  1/2  -2   7     -35.58465643        10091.895     0.333
   3   2p1/2  1/2   1   2     -36.10495255        53013.697    -0.332
   3   2p3/2  3/2  -2   2     -35.58465333        30276.145     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792006       -25384.341    -1.000
   3   3s1/2  1/2  -1   3      -3.92788932        25384.321     1.000
                                                     -0.019     0.000

   3   3p3/2 -3/2  -2  14      -2.01053719        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052714        -1199.928    -0.333
   3   3p1/2 -1/2   1   5      -2.07192587        -6320.038     0.333
   3   3p3/2  1/2  -2   3      -2.01051710         1198.936     0.334
   3   3p1/2  1/2   1   3      -2.07193594         6321.034    -0.333
   3   3p3/2  3/2  -2   3      -2.01050707         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20228843     -2312158.785    -0.990
   4   1s1/2  1/2  -1   1    -430.20228823      2312158.788     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04797561      -209108.605    -0.998
   4   2s1/2  1/2  -1   2     -48.04796035       209108.690     0.998
                                                      0.084    -0.000

   4   2p3/2 -3/2  -2   9     -40.10257311       -35186.393    -0.998
   4   2p3/2 -1/2  -2   3     -40.10256911       -11728.986    -0.333
   4   2p1/2 -1/2   1   5     -40.73615510       -61882.684     0.332
   4   2p3/2  1/2  -2   7     -40.10256510        11728.614     0.333
   4   2p1/2  1/2   1   2     -40.73615902        61883.042    -0.332
   4   2p3/2  3/2  -2   2     -40.10256110        35186.407     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773095       -29938.270    -1.000
   4   3s1/2  1/2  -1   3      -4.48769500        29938.235     1.000
                                                     -0.036     0.000

   4   3p3/2 -3/2  -2  13      -2.38082949        -4283.971    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081782        -1428.539    -0.333
   4   3p1/2 -1/2   1   5      -2.45750298        -7561.023     0.333
   4   3p3/2  1/2  -2   3      -2.38080616         1427.439     0.334
   4   3p1/2  1/2   1   3      -2.45751470         7562.131    -0.333
   4   3p3/2  3/2  -2   3      -2.38079450         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220719     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220706      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530849      -154128.542    -0.999
   5   2s1/2  1/2  -1   2     -38.16530959       154128.535     0.999
                                                     -0.007     0.000

   5   2p3/2 -3/2  -2  10     -31.29789650       -25845.786    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789677        -8615.248    -0.333
   5   2p1/2 -1/2   1   5     -31.72088423       -45066.898     0.332
   5   2p3/2  1/2  -2   2     -31.29789704         8615.276     0.333
   5   2p1/2  1/2   1   2     -31.72088396        45066.871    -0.332
   5   2p3/2  3/2  -2   1     -31.29789731        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524373       -21263.487    -1.000
   5   3s1/2  1/2  -1   2      -3.39524696        21263.489     1.000
                                                      0.001    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110561        -2976.136    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110666         -991.991    -0.333
   5   3p1/2 -1/2   1   5      -1.70940206        -5203.825     0.333
   5   3p3/2  1/2  -2   2      -1.66110770          992.099     0.333
   5   3p1/2  1/2   1   2      -1.70940101         5203.716    -0.333
   5   3p3/2  3/2  -2   2      -1.66110875         2976.136     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.005
                                      (S)            -0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972878     -2023733.734    -0.991
   6   1s1/2  1/2  -1   1    -392.05972878      2023733.735     0.991
                                                      0.002    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575366      -180158.119    -0.998
   6   2s1/2  1/2  -1   2     -43.01574168       180158.186     0.998
                                                      0.067    -0.000

   6   2p3/2 -3/2  -2   9     -35.61973096       -30275.959    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972782       -10092.141    -0.333
   6   2p1/2 -1/2   1   5     -36.14001389       -53013.081     0.332
   6   2p3/2  1/2  -2   7     -35.61972468        10091.835     0.333
   6   2p1/2  1/2   1   2     -36.14001696        53013.376    -0.332
   6   2p3/2  3/2  -2   2     -35.61972155        30275.971     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95775525       -25419.144    -1.000
   6   3s1/2  1/2  -1   3      -3.95772417        25419.122     1.000
                                                     -0.022     0.000

   6   3p3/2 -3/2  -2  14      -2.03868159        -3606.828    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867146        -1202.776    -0.333
   6   3p1/2 -1/2   1   5      -2.10024615        -6334.533     0.333
   6   3p3/2  1/2  -2   3      -2.03866133         1201.775     0.334
   6   3p1/2  1/2   1   3      -2.10025631         6335.538    -0.333
   6   3p3/2  3/2  -2   3      -2.03865120         3606.823     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.046
                                      (S)             0.046
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22295290     -2312162.862    -0.990
   7   1s1/2  1/2  -1   1    -430.22295333      2312162.849     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06713979      -209110.750    -0.998
   7   2s1/2  1/2  -1   2     -48.06722034       209110.302     0.998
                                                     -0.448     0.000

   7   2p3/2 -3/2  -2   9     -40.12185416       -35186.932    -0.998
   7   2p3/2 -1/2  -2   3     -40.12187520       -11727.985    -0.333
   7   2p1/2 -1/2   1   5     -40.75549636       -61884.677     0.332
   7   2p3/2  1/2  -2   3     -40.12189624        11729.944     0.333
   7   2p1/2  1/2   1   3     -40.75547579        61882.794    -0.332
   7   2p3/2  3/2  -2   2     -40.12191728        35186.856     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492368       -29955.149    -1.000
   7   3s1/2  1/2  -1   3      -4.50511253        29955.344     1.000
                                                      0.195    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712136        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718245        -1426.649    -0.335
   7   3p1/2 -1/2   1   5      -2.47404299        -7572.238     0.335
   7   3p3/2  1/2  -2   3      -2.39724363         1432.417     0.331
   7   3p1/2  1/2   1   3      -2.47398153         7566.426    -0.331
   7   3p3/2  3/2  -2   3      -2.39730491         4288.592     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.266
                                      (S)            -0.267
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000017


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539576
                  INT       -0.0362539576     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005500
                  INT       -0.0000005500     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001476
                  INT        0.0000001476     RAT   0.9999999996
 IT   2  charge   DNS       -0.0037340570
                  INT       -0.0037340570     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000439810
                  INT       -0.0000439810     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000327
                  INT       -0.0000000327     RAT   0.9999999993
 IT   3  charge   DNS        0.0111533139
                  INT        0.0111533139     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000533797
                  INT       -0.0000533797     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009231
                  INT        0.0000009231     RAT   1.0000000000
 IT   4  charge   DNS        0.0115436373
                  INT        0.0115436373     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000400822
                  INT       -0.0000400822     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000863
                  INT        0.0000000863     RAT   1.0000000002
 IT   5  charge   DNS       -0.0637697668
                  INT       -0.0637697668     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000090997
                  INT       -0.0000090997     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005534
                  INT       -0.0000005534     RAT   0.9999999999
 IT   6  charge   DNS       -0.0686341642
                  INT       -0.0686341642     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014067
                  INT       -0.0000014067     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000016969
                  INT       -0.0000016969     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119549
                  INT       -0.0620119549     RAT   1.0000000000
 IT   7  spin     DNS        0.0000831236
                  INT        0.0000831236     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000112806
                  INT       -0.0000112806     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200021168
 <SCF>:     TOTDOSEF    25.4203297779  TOTDOSEFX   25.4203297779

 <CHRDNS>:  TOTNOS       9.0200021168  DQ           0.0000021168
 <CHRDNS>:  TOTDOS      25.4203297779  TOTDOSX     25.4203297779


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000212 els.
 E_F CORRECTION     -0.00000008
 NEW FERMI ENERGY    0.70186425


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0015   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329723 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1410   2.6149   -0.0084  -0.0002   0.00066 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0078  -0.0002   0.00066 -0.00000    -0.03 v+c   -0.02
 E_band         2.24111161 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7322   3.5963   -0.0002  -0.0005   0.00017  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0004  -0.0005   0.00017  0.00001    -0.05 v+c   -0.00
 E_band         2.88500274 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7422   0.7619    0.0005  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0038  -0.0006   0.00004  0.00001     0.00 cor    0.05
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0044  -0.0006   0.00004  0.00001    -0.05 v+c    0.00
 E_band         3.50639107 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0046   0.0000  -0.00021 -0.00000    -0.00 cor   -0.00
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0052  -0.0000  -0.00022 -0.00000    -0.00 v+c   -0.01
 E_band         2.14751670 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.03 s      0.05
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7076   3.5845    0.0064  -0.0002  -0.00022  0.00000     0.00 cor    0.05
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5164   5.0345    0.0071  -0.0003  -0.00023  0.00000    -0.03 v+c    0.02
 E_band         2.78728075 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.27
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8768   4.6099    0.0192   0.0028   0.00093 -0.00005    -0.03 cor   -0.27
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0198   0.0028   0.00092 -0.00005     0.12 v+c   -0.15
 E_band         3.44093958 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219407 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788718547760     
 <SCF>:   QEL    21.894008180299362     
 <SCF>:   QEL    22.983933228651139     
 <SCF>:   QEL    24.059625919762148     
 <SCF>:   QEL    21.944833510148399     
 <SCF>:   QEL    23.034454505755047     
 <SCF>:   QEL    24.114502053740168     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517   0.00000    2   0.01074  -0.00753
       6   721  23  23.03445   0.03445  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295679

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751095
 *******************************************************************************

     rms-error for type  1:  V =  1.3288D-05     B =  1.6446D-06
     rms-error for type  2:  V =  1.3744D-05     B =  1.1302D-05
     rms-error for type  3:  V =  9.0566D-06     B =  7.9721D-06
     rms-error for type  4:  V =  9.8635D-06     B =  1.3464D-05
     rms-error for type  5:  V =  6.3839D-06     B =  1.3315D-05
     rms-error for type  6:  V =  1.6095D-05     B =  4.3059D-05
     rms-error for type  7:  V =  1.4483D-05     B =  1.0473D-05
     iter. 130     average:  V =  1.6095D-05     B =  4.3059D-05

     execution time for last iteration        13.259 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 130 ERR 0.161E-04 0.431E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295679    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613049     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123214     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679115
          Ti     2  22   2  p  3/2     -31.256112     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025313     2     2    core     -
          V      3  23   2  s  1/2     -42.980581     2     4    core     -
          V      3  23   2  p  1/2     -36.104952
          V      3  23   2  p  3/2     -35.584659     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202291     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047969     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736158
          Cr     4  24   2  p  3/2     -40.102568     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652206     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165308     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720883
          Ti     5  22   2  p  3/2     -31.297896     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059728     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140015
          V      6  23   2  p  3/2     -35.619725     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222955     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067181     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755487
          Cr     7  24   2  p  3/2     -40.121887     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648092      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648076       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092530       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75092514        23335.478     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165737        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165731        -1181.170    -0.333
   1   2p1/2 -1/2   1   6      -3.99397574        -6004.537     0.333
   1   2p3/2  1/2  -2   5      -3.96165724         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397580         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165718         3543.492     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    -355.61304928     -1761355.909    -0.992
   2   1s1/2  1/2  -1   1    -355.61304914      1761355.910     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321585      -154130.362    -0.999
   2   2s1/2  1/2  -1   2     -38.12321198       154130.382     0.999
                                                      0.020    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611352       -25846.600    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611248        -8615.587    -0.333
   2   2p1/2 -1/2   1   5     -31.67911479       -45068.287     0.332
   2   2p3/2  1/2  -2   6     -31.25611144         8615.481     0.333
   2   2p1/2  1/2   1   2     -31.67911581        45068.390    -0.332
   2   2p3/2  3/2  -2   2     -31.25611040        25846.604     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140471       -21216.319    -1.000
   2   3s1/2  1/2  -1   3      -3.36139327        21216.316     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62976005        -2965.140    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975626         -988.577    -0.333
   2   3p1/2 -1/2   1   5      -1.67782192        -5184.845     0.333
   2   3p3/2  1/2  -2   3      -1.62975247          988.183     0.333
   2   3p1/2  1/2   1   3      -1.67782572         5185.238    -0.333
   2   3p3/2  3/2  -2   3      -1.62974869         2965.139     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:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02531285     -2023733.247    -0.991
   3   1s1/2  1/2  -1   1    -392.02531271      2023733.249     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98058698      -180158.044    -0.998
   3   2s1/2  1/2  -1   2     -42.98057508       180158.109     0.998
                                                      0.065    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466376       -30276.134    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466063       -10092.199    -0.333
   3   2p1/2 -1/2   1   5     -36.10495058       -53013.405     0.332
   3   2p3/2  1/2  -2   7     -35.58465749        10091.894     0.333
   3   2p1/2  1/2   1   2     -36.10495365        53013.699    -0.332
   3   2p3/2  3/2  -2   2     -35.58465436        30276.145     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792011       -25384.342    -1.000
   3   3s1/2  1/2  -1   3      -3.92788909        25384.322     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01053723        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052710        -1199.932    -0.333
   3   3p1/2 -1/2   1   5      -2.07192573        -6320.034     0.333
   3   3p3/2  1/2  -2   3      -2.01051697         1198.931     0.334
   3   3p1/2  1/2   1   3      -2.07193589         6321.039    -0.333
   3   3p3/2  3/2  -2   3      -2.01050684         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.047
                                      (S)             0.047
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20229148     -2312158.788    -0.990
   4   1s1/2  1/2  -1   1    -430.20229127      2312158.791     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04797699      -209108.608    -0.998
   4   2s1/2  1/2  -1   2     -48.04796120       209108.695     0.998
                                                      0.087    -0.000

   4   2p3/2 -3/2  -2   9     -40.10257465       -35186.394    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257051       -11728.993    -0.333
   4   2p1/2 -1/2   1   5     -40.73615639       -61882.679     0.332
   4   2p3/2  1/2  -2   7     -40.10256637        11728.608     0.333
   4   2p1/2  1/2   1   2     -40.73616044        61883.050    -0.332
   4   2p3/2  3/2  -2   2     -40.10256223        35186.408     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773149       -29938.272    -1.000
   4   3s1/2  1/2  -1   3      -4.48769428        29938.235     1.000
                                                     -0.037     0.000

   4   3p3/2 -3/2  -2  13      -2.38083001        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081793        -1428.559    -0.333
   4   3p1/2 -1/2   1   5      -2.45750268        -7561.004     0.333
   4   3p3/2  1/2  -2   3      -2.38080586         1427.420     0.334
   4   3p1/2  1/2   1   3      -2.45751481         7562.151    -0.333
   4   3p3/2  3/2  -2   3      -2.38079379         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220596     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220584      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530787      -154128.540    -0.999
   5   2s1/2  1/2  -1   2     -38.16530852       154128.536     0.999
                                                     -0.004     0.000

   5   2p3/2 -3/2  -2  10     -31.29789578       -25845.786    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789594        -8615.254    -0.333
   5   2p1/2 -1/2   1   5     -31.72088328       -45066.892     0.332
   5   2p3/2  1/2  -2   2     -31.29789609         8615.270     0.333
   5   2p1/2  1/2   1   2     -31.72088313        45066.877    -0.332
   5   2p3/2  3/2  -2   1     -31.29789625        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524413       -21263.486    -1.000
   5   3s1/2  1/2  -1   2      -3.39524600        21263.487     1.000
                                                      0.001    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110603        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110663         -992.014    -0.333
   5   3p1/2 -1/2   1   5      -1.70940158        -5203.802     0.333
   5   3p3/2  1/2  -2   2      -1.66110723          992.076     0.333
   5   3p1/2  1/2   1   2      -1.70940098         5203.739    -0.333
   5   3p3/2  3/2  -2   2      -1.66110782         2976.136     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5: -0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972778     -2023733.734    -0.991
   6   1s1/2  1/2  -1   1    -392.05972778      2023733.735     0.991
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575209      -180158.123    -0.998
   6   2s1/2  1/2  -1   2     -43.01574173       180158.180     0.998
                                                      0.058    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972953       -30275.960    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972681       -10092.121    -0.333
   6   2p1/2 -1/2   1   5     -36.14001330       -53013.101     0.332
   6   2p3/2  1/2  -2   7     -35.61972410        10091.856     0.333
   6   2p1/2  1/2   1   2     -36.14001596        53013.356    -0.332
   6   2p3/2  3/2  -2   2     -35.61972139        30275.970     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95775293       -25419.142    -1.000
   6   3s1/2  1/2  -1   3      -3.95772605        25419.122     1.000
                                                     -0.019     0.000

   6   3p3/2 -3/2  -2  14      -2.03867935        -3606.827    -1.000
   6   3p3/2 -1/2  -2   3      -2.03867058        -1202.708    -0.333
   6   3p1/2 -1/2   1   5      -2.10024663        -6334.600     0.333
   6   3p3/2  1/2  -2   3      -2.03866182         1201.843     0.334
   6   3p1/2  1/2   1   3      -2.10025542         6335.470    -0.333
   6   3p3/2  3/2  -2   3      -2.03865305         3606.823     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:  0.00000007

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22295526     -2312162.864    -0.990
   7   1s1/2  1/2  -1   1    -430.22295568      2312162.851     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06714028      -209110.754    -0.998
   7   2s1/2  1/2  -1   2     -48.06722134       209110.303     0.998
                                                     -0.451     0.000

   7   2p3/2 -3/2  -2   9     -40.12185489       -35186.933    -0.998
   7   2p3/2 -1/2  -2   3     -40.12187606       -11727.979    -0.333
   7   2p1/2 -1/2   1   5     -40.75549736       -61884.684     0.332
   7   2p3/2  1/2  -2   3     -40.12189723        11729.951     0.333
   7   2p1/2  1/2   1   3     -40.75547666        61882.790    -0.332
   7   2p3/2  3/2  -2   2     -40.12191840        35186.857     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492300       -29955.149    -1.000
   7   3s1/2  1/2  -1   3      -4.50511304        29955.345     1.000
                                                      0.196    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712070        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718217        -1426.632    -0.335
   7   3p1/2 -1/2   1   5      -2.47404310        -7572.257     0.335
   7   3p3/2  1/2  -2   3      -2.39724374         1432.435     0.331
   7   3p1/2  1/2   1   3      -2.47398126         7566.408    -0.331
   7   3p3/2  3/2  -2   3      -2.39730540         4288.592     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.267
                                      (S)            -0.269
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362538803
                  INT       -0.0362538803     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000005827
                  INT       -0.0000005827     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001509
                  INT        0.0000001509     RAT   1.0000000002
 IT   2  charge   DNS       -0.0037341512
                  INT       -0.0037341512     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000448217
                  INT       -0.0000448217     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000335
                  INT       -0.0000000335     RAT   1.0000000001
 IT   3  charge   DNS        0.0111535854
                  INT        0.0111535854     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000544553
                  INT       -0.0000544553     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009351
                  INT        0.0000009351     RAT   1.0000000000
 IT   4  charge   DNS        0.0115440519
                  INT        0.0115440519     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000409200
                  INT       -0.0000409200     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000749
                  INT        0.0000000749     RAT   0.9999999992
 IT   5  charge   DNS       -0.0637694957
                  INT       -0.0637694957     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000093694
                  INT       -0.0000093694     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005485
                  INT       -0.0000005485     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686338004
                  INT       -0.0686338004     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000010811
                  INT       -0.0000010811     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000018052
                  INT       -0.0000018052     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620116522
                  INT       -0.0620116522     RAT   1.0000000000
 IT   7  spin     DNS        0.0000839096
                  INT        0.0000839096     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000114236
                  INT       -0.0000114236     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199974586
 <SCF>:     TOTDOSEF    25.4203384456  TOTDOSEFX   25.4203384456

 <CHRDNS>:  TOTNOS       9.0199974586  DQ          -0.0000025414
 <CHRDNS>:  TOTDOS      25.4203384456  TOTDOSX     25.4203384456


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000254 els.
 E_F CORRECTION      0.00000010
 NEW FERMI ENERGY    0.70186435


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s     -0.00
  p    1.2469   1.5299    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0015   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.02
 E_band         1.28329760 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0086  -0.0002   0.00067 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0080  -0.0003   0.00067 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0003  -0.0005   0.00017  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9775   4.9839    0.0004  -0.0006   0.00017  0.00001    -0.05 v+c   -0.00
 E_band         2.88500314 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7422   0.7619    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5746   4.5954    0.0038  -0.0006   0.00003  0.00001     0.00 cor    0.05
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0045  -0.0006   0.00003  0.00001    -0.05 v+c    0.00
 E_band         3.50639131 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0046   0.0000  -0.00021 -0.00000    -0.00 cor   -0.00
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0053  -0.0000  -0.00022 -0.00000    -0.00 v+c   -0.01
 E_band         2.14751692 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.03 s      0.04
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0067  -0.0002  -0.00023  0.00000     0.00 cor    0.04
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0074  -0.0002  -0.00024  0.00000    -0.03 v+c    0.01
 E_band         2.78728150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.27
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0195   0.0028   0.00093 -0.00005    -0.03 cor   -0.27
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0201   0.0028   0.00092 -0.00005     0.12 v+c   -0.15
 E_band         3.44093983 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219479 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955789106973429     
 <SCF>:   QEL    21.894007531573845     
 <SCF>:   QEL    22.983933181539715     
 <SCF>:   QEL    24.059625322808429     
 <SCF>:   QEL    21.944833351701220     
 <SCF>:   QEL    23.034455205129341     
 <SCF>:   QEL    24.114501444996208     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01074  -0.00753

     total energy       -3094.24295679

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.7432D-05     B =  2.0129D-06
     rms-error for type  2:  V =  6.6770D-06     B =  9.6427D-06
     rms-error for type  3:  V =  8.7189D-06     B =  8.1027D-06
     rms-error for type  4:  V =  1.0933D-05     B =  1.3156D-05
     rms-error for type  5:  V =  8.0865D-06     B =  9.2030D-06
     rms-error for type  6:  V =  7.2966D-06     B =  3.9221D-05
     rms-error for type  7:  V =  5.6953D-06     B =  1.0780D-05
     iter. 131     average:  V =  1.7432D-05     B =  3.9221D-05

     execution time for last iteration        13.237 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 131 ERR 0.174E-04 0.392E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295679    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613052     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123215     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679116
          Ti     2  22   2  p  3/2     -31.256113     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025315     2     2    core     -
          V      3  23   2  s  1/2     -42.980582     2     4    core     -
          V      3  23   2  p  1/2     -36.104953
          V      3  23   2  p  3/2     -35.584660     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202294     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047970     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736160
          Cr     4  24   2  p  3/2     -40.102570     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652205     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165308     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720883
          Ti     5  22   2  p  3/2     -31.297896     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015747     2     4    core     -
          V      6  23   2  p  1/2     -36.140014
          V      6  23   2  p  3/2     -35.619725     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222958     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067182     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755488
          Cr     7  24   2  p  3/2     -40.121888     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648084      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648068       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092505       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75092489        23335.478     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165714        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165707        -1181.170    -0.333
   1   2p1/2 -1/2   1   6      -3.99397550        -6004.536     0.333
   1   2p3/2  1/2  -2   5      -3.96165700         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397557         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165694         3543.492     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    -355.61305172     -1761355.911    -0.992
   2   1s1/2  1/2  -1   1    -355.61305157      1761355.912     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12321694      -154130.364    -0.999
   2   2s1/2  1/2  -1   2     -38.12321282       154130.386     0.999
                                                      0.022    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611474       -25846.601    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611364        -8615.591    -0.333
   2   2p1/2 -1/2   1   5     -31.67911590       -45068.285     0.332
   2   2p3/2  1/2  -2   6     -31.25611254         8615.478     0.333
   2   2p1/2  1/2   1   2     -31.67911698        45068.394    -0.332
   2   2p3/2  3/2  -2   2     -31.25611144        25846.605     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140514       -21216.319    -1.000
   2   3s1/2  1/2  -1   3      -3.36139297        21216.317     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62976047        -2965.140    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975644         -988.589    -0.333
   2   3p1/2 -1/2   1   5      -1.67782186        -5184.832     0.333
   2   3p3/2  1/2  -2   3      -1.62975241          988.171     0.333
   2   3p1/2  1/2   1   3      -1.67782590         5185.251    -0.333
   2   3p3/2  3/2  -2   3      -1.62974838         2965.139     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000011

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02531517     -2023733.249    -0.991
   3   1s1/2  1/2  -1   1    -392.02531502      2023733.251     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98058793      -180158.047    -0.998
   3   2s1/2  1/2  -1   2     -42.98057590       180158.112     0.998
                                                      0.066    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466486       -30276.135    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466169       -10092.201    -0.333
   3   2p1/2 -1/2   1   5     -36.10495163       -53013.404     0.332
   3   2p3/2  1/2  -2   7     -35.58465852        10091.892     0.333
   3   2p1/2  1/2   1   2     -36.10495473        53013.702    -0.332
   3   2p3/2  3/2  -2   2     -35.58465535        30276.146     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792032       -25384.342    -1.000
   3   3s1/2  1/2  -1   3      -3.92788894        25384.323     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01053744        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052718        -1199.938    -0.333
   3   3p1/2 -1/2   1   5      -2.07192570        -6320.028     0.333
   3   3p3/2  1/2  -2   3      -2.01051693         1198.925     0.334
   3   3p1/2  1/2   1   3      -2.07193598         6321.045    -0.333
   3   3p3/2  3/2  -2   3      -2.01050668         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.048
                                      (S)             0.048
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20229422     -2312158.791    -0.990
   4   1s1/2  1/2  -1   1    -430.20229400      2312158.794     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04797842      -209108.609    -0.998
   4   2s1/2  1/2  -1   2     -48.04796198       209108.700     0.998
                                                      0.091    -0.000

   4   2p3/2 -3/2  -2   9     -40.10257620       -35186.394    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257189       -11729.001    -0.333
   4   2p1/2 -1/2   1   5     -40.73615761       -61882.673     0.332
   4   2p3/2  1/2  -2   7     -40.10256758        11728.600     0.333
   4   2p1/2  1/2   1   2     -40.73616183        61883.059    -0.332
   4   2p3/2  3/2  -2   2     -40.10256327        35186.409     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773230       -29938.274    -1.000
   4   3s1/2  1/2  -1   3      -4.48769358        29938.236     1.000
                                                     -0.038     0.000

   4   3p3/2 -3/2  -2  13      -2.38083080        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081823        -1428.582    -0.333
   4   3p1/2 -1/2   1   5      -2.45750249        -7560.981     0.333
   4   3p3/2  1/2  -2   3      -2.38080566         1427.397     0.334
   4   3p1/2  1/2   1   3      -2.45751511         7562.175    -0.333
   4   3p3/2  3/2  -2   3      -2.38079310         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.056
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220527     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220516      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530773      -154128.538    -0.999
   5   2s1/2  1/2  -1   1     -38.16530789       154128.536     0.999
                                                     -0.001     0.000

   5   2p3/2 -3/2  -2  10     -31.29789555       -25845.786    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789558        -8615.260    -0.333
   5   2p1/2 -1/2   1   6     -31.72088279       -45066.885     0.332
   5   2p3/2  1/2  -2   2     -31.29789561         8615.263     0.333
   5   2p1/2  1/2   1   2     -31.72088277        45066.883    -0.332
   5   2p3/2  3/2  -2   1     -31.29789563        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524483       -21263.486    -1.000
   5   3s1/2  1/2  -1   2      -3.39524523        21263.487     1.000
                                                      0.001    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110674        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110685         -992.039    -0.333
   5   3p1/2 -1/2   1   5      -1.70940131        -5203.776     0.333
   5   3p3/2  1/2  -2   2      -1.66110696          992.051     0.333
   5   3p1/2  1/2   1   2      -1.70940120         5203.764    -0.333
   5   3p3/2  3/2  -2   2      -1.66110707         2976.136     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                     -0.000
                                      (S)            -0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972724     -2023733.734    -0.991
   6   1s1/2  1/2  -1   1    -392.05972723      2023733.735     0.991
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   7     -43.01575079      -180158.127    -0.998
   6   2s1/2  1/2  -1   2     -43.01574228       180158.175     0.998
                                                      0.047    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972841       -30275.961    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972618       -10092.097    -0.333
   6   2p1/2 -1/2   1   5     -36.14001314       -53013.123     0.332
   6   2p3/2  1/2  -2   3     -35.61972395        10091.879     0.333
   6   2p1/2  1/2   1   2     -36.14001532        53013.333    -0.332
   6   2p3/2  3/2  -2   2     -35.61972172        30275.969     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95775049       -25419.139    -1.000
   6   3s1/2  1/2  -1   3      -3.95772837        25419.123     1.000
                                                     -0.016     0.000

   6   3p3/2 -3/2  -2  14      -2.03867698        -3606.827    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866976        -1202.631    -0.333
   6   3p1/2 -1/2   1   5      -2.10024736        -6334.677     0.333
   6   3p3/2  1/2  -2   3      -2.03866255         1201.919     0.334
   6   3p1/2  1/2   1   3      -2.10025460         6335.393    -0.333
   6   3p3/2  3/2  -2   3      -2.03865534         3606.823     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:  0.00000006

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22295743     -2312162.867    -0.990
   7   1s1/2  1/2  -1   1    -430.22295786      2312162.853     0.990
                                                     -0.013     0.000

   7   2s1/2 -1/2  -1   7     -48.06714079      -209110.759    -0.998
   7   2s1/2  1/2  -1   2     -48.06722246       209110.304     0.998
                                                     -0.454     0.000

   7   2p3/2 -3/2  -2   9     -40.12185562       -35186.934    -0.998
   7   2p3/2 -1/2  -2   3     -40.12187695       -11727.972    -0.333
   7   2p1/2 -1/2   1   5     -40.75549842       -61884.692     0.332
   7   2p3/2  1/2  -2   3     -40.12189828        11729.958     0.333
   7   2p1/2  1/2   1   3     -40.75547757        61882.784    -0.332
   7   2p3/2  3/2  -2   2     -40.12191961        35186.857     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492233       -29955.149    -1.000
   7   3s1/2  1/2  -1   3      -4.50511381        29955.346     1.000
                                                      0.197    -0.000

   7   3p3/2 -3/2  -2  14      -2.39712004        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718198        -1426.610    -0.335
   7   3p1/2 -1/2   1   5      -2.47404339        -7572.279     0.335
   7   3p3/2  1/2  -2   3      -2.39724402         1432.458     0.331
   7   3p1/2  1/2   1   3      -2.47398107         7566.386    -0.331
   7   3p3/2  3/2  -2   3      -2.39730615         4288.592     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.270
                                      (S)            -0.271
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539212
                  INT       -0.0362539212     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000006209
                  INT       -0.0000006209     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001549
                  INT        0.0000001549     RAT   0.9999999999
 IT   2  charge   DNS       -0.0037341026
                  INT       -0.0037341026     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000458049
                  INT       -0.0000458049     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000343
                  INT       -0.0000000343     RAT   0.9999999996
 IT   3  charge   DNS        0.0111534500
                  INT        0.0111534500     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000557244
                  INT       -0.0000557244     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009497
                  INT        0.0000009497     RAT   1.0000000000
 IT   4  charge   DNS        0.0115438420
                  INT        0.0115438420     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000419055
                  INT       -0.0000419055     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000617
                  INT        0.0000000617     RAT   0.9999999997
 IT   5  charge   DNS       -0.0637696246
                  INT       -0.0637696246     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000096821
                  INT       -0.0000096821     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005432
                  INT       -0.0000005432     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339723
                  INT       -0.0686339723     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000007073
                  INT       -0.0000007073     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000019296
                  INT       -0.0000019296     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118272
                  INT       -0.0620118272     RAT   1.0000000000
 IT   7  spin     DNS        0.0000848658
                  INT        0.0000848658     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000115940
                  INT       -0.0000115940     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199997695
 <SCF>:     TOTDOSEF    25.4203295193  TOTDOSEFX   25.4203295193

 <CHRDNS>:  TOTNOS       9.0199997695  DQ          -0.0000002305
 <CHRDNS>:  TOTDOS      25.4203295193  TOTDOSX     25.4203295193


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000023 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70186436


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0008   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329752 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0088  -0.0002   0.00068 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0082  -0.0003   0.00068 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111174 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0004  -0.0005   0.00017  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0003  -0.0006   0.00017  0.00001    -0.05 v+c   -0.00
 E_band         2.88500318 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.06
  p    1.7422   0.7619    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0039  -0.0006   0.00003  0.00001     0.00 cor    0.06
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0046  -0.0007   0.00003  0.00001    -0.05 v+c    0.00
 E_band         3.50639144 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0047  -0.0000  -0.00022 -0.00000    -0.00 cor   -0.00
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0054  -0.0000  -0.00023 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751720 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.02 s      0.03
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0071  -0.0002  -0.00024 -0.00000     0.00 cor    0.03
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0078  -0.0002  -0.00025 -0.00000    -0.02 v+c    0.01
 E_band         2.78728159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.27
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0198   0.0028   0.00094 -0.00005    -0.03 cor   -0.27
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0205   0.0029   0.00093 -0.00005     0.12 v+c   -0.15
 E_band         3.44093971 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219492 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788650919541     
 <SCF>:   QEL    21.894007788404885     
 <SCF>:   QEL    22.983933235316144     
 <SCF>:   QEL    24.059625551149018     
 <SCF>:   QEL    21.944833804126908     
 <SCF>:   QEL    23.034455332444942     
 <SCF>:   QEL    24.114500998756753     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963  -0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295679

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.2597D-05     B =  2.4307D-06
     rms-error for type  2:  V =  9.1467D-06     B =  7.8565D-06
     rms-error for type  3:  V =  7.5123D-06     B =  8.2787D-06
     rms-error for type  4:  V =  8.3312D-06     B =  1.2830D-05
     rms-error for type  5:  V =  4.1071D-06     B =  4.7751D-06
     rms-error for type  6:  V =  6.6900D-06     B =  3.4880D-05
     rms-error for type  7:  V =  4.0705D-06     B =  1.1168D-05
     iter. 132     average:  V =  1.2597D-05     B =  3.4880D-05

     execution time for last iteration        13.247 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 132 ERR 0.126E-04 0.349E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295679    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613062     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679121
          Ti     2  22   2  p  3/2     -31.256118     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025326     2     2    core     -
          V      3  23   2  s  1/2     -42.980586     2     4    core     -
          V      3  23   2  p  1/2     -36.104958
          V      3  23   2  p  3/2     -35.584665     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202307     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736165
          Cr     4  24   2  p  3/2     -40.102575     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652203     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165306     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297894     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661107     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015745     2     4    core     -
          V      6  23   2  p  1/2     -36.140013
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222968     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067185     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755492
          Cr     7  24   2  p  3/2     -40.121892     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648089      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648071       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092460       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092442        23335.478     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165673        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165666        -1181.171    -0.333
   1   2p1/2 -1/2   1   6      -3.99397508        -6004.536     0.333
   1   2p3/2  1/2  -2   2      -3.96165658         1181.157     0.333
   1   2p1/2  1/2   1   2      -3.99397515         6004.549    -0.333
   1   2p3/2  3/2  -2   2      -3.96165651         3543.492     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    -355.61306234     -1761355.920    -0.992
   2   1s1/2  1/2  -1   1    -355.61306219      1761355.921     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322107      -154130.375    -0.999
   2   2s1/2  1/2  -1   2     -38.12321643       154130.399     0.999
                                                      0.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.25611955       -25846.603    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611831        -8615.599    -0.333
   2   2p1/2 -1/2   1   5     -31.67912049       -45068.283     0.332
   2   2p3/2  1/2  -2   2     -31.25611707         8615.472     0.333
   2   2p1/2  1/2   1   2     -31.67912170        45068.406    -0.332
   2   2p3/2  3/2  -2   2     -31.25611583        25846.608     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140593       -21216.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36139219        21216.320     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62976123        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975668         -988.617    -0.333
   2   3p1/2 -1/2   1   5      -1.67782159        -5184.806     0.333
   2   3p3/2  1/2  -2   3      -1.62975213          988.144     0.333
   2   3p1/2  1/2   1   3      -1.67782615         5185.279    -0.333
   2   3p3/2  3/2  -2   3      -1.62974758         2965.140     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02532567     -2023733.259    -0.991
   3   1s1/2  1/2  -1   1    -392.02532549      2023733.261     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059191      -180158.058    -0.998
   3   2s1/2  1/2  -1   2     -42.98057949       180158.126     0.998
                                                      0.068    -0.000

   3   2p3/2 -3/2  -2   9     -35.58466954       -30276.138    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466627       -10092.207    -0.333
   3   2p1/2 -1/2   1   5     -36.10495616       -53013.405     0.332
   3   2p3/2  1/2  -2   7     -35.58466300        10091.888     0.333
   3   2p1/2  1/2   1   2     -36.10495937        53013.712    -0.332
   3   2p3/2  3/2  -2   2     -35.58465973        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792078       -25384.346    -1.000
   3   3s1/2  1/2  -1   3      -3.92788838        25384.326     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01053789        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052729        -1199.955    -0.333
   3   3p1/2 -1/2   1   5      -2.07192549        -6320.012     0.333
   3   3p3/2  1/2  -2   3      -2.01051671         1198.909     0.334
   3   3p1/2  1/2   1   3      -2.07193610         6321.063    -0.334
   3   3p3/2  3/2  -2   3      -2.01050612         3598.292     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.049
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20230696     -2312158.803    -0.990
   4   1s1/2  1/2  -1   1    -430.20230671      2312158.806     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798380      -209108.621    -0.998
   4   2s1/2  1/2  -1   2     -48.04796591       209108.720     0.998
                                                      0.099    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258233       -35186.397    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257764       -11729.020    -0.333
   4   2p1/2 -1/2   1   5     -40.73616307       -61882.663     0.332
   4   2p3/2  1/2  -2   7     -40.10257295        11728.583     0.333
   4   2p1/2  1/2   1   2     -40.73616766        61883.083    -0.332
   4   2p3/2  3/2  -2   2     -40.10256826        35186.414     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773404       -29938.280    -1.000
   4   3s1/2  1/2  -1   3      -4.48769188        29938.238     1.000
                                                     -0.042     0.000

   4   3p3/2 -3/2  -2  13      -2.38083248        -4283.973    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081880        -1428.635    -0.333
   4   3p1/2 -1/2   1   5      -2.45750196        -7560.929     0.333
   4   3p3/2  1/2  -2   3      -2.38080511         1427.345     0.334
   4   3p1/2  1/2   1   3      -2.45751570         7562.229    -0.333
   4   3p3/2  3/2  -2   3      -2.38079143         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.060
                                      (S)             0.060
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220260     -1761353.442    -0.992
   5   1s1/2  1/2  -1   1    -355.65220251      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530625      -154128.533    -0.999
   5   2s1/2  1/2  -1   2     -38.16530551       154128.537     0.999
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789387       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789367        -8615.272    -0.333
   5   2p1/2 -1/2   1   5     -31.72088064       -45066.873     0.332
   5   2p3/2  1/2  -2   2     -31.29789346         8615.251     0.333
   5   2p1/2  1/2   1   2     -31.72088084        45066.894    -0.332
   5   2p3/2  3/2  -2   1     -31.29789325        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524572       -21263.483    -1.000
   5   3s1/2  1/2  -1   2      -3.39524344        21263.483     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110770        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110692         -992.085    -0.333
   5   3p1/2 -1/2   1   5      -1.70940048        -5203.729     0.333
   5   3p3/2  1/2  -2   2      -1.66110614          992.005     0.333
   5   3p1/2  1/2   1   2      -1.70940126         5203.810    -0.333
   5   3p3/2  3/2  -2   2      -1.66110536         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972552     -2023733.734    -0.991
   6   1s1/2  1/2  -1   1    -392.05972549      2023733.735     0.991
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574719      -180158.137    -0.998
   6   2s1/2  1/2  -1   2     -43.01574256       180158.163     0.998
                                                      0.026    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972519       -30275.962    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972397       -10092.047    -0.333
   6   2p1/2 -1/2   1   5     -36.14001194       -53013.171     0.332
   6   2p3/2  1/2  -2   6     -35.61972276        10091.929     0.333
   6   2p1/2  1/2   1   2     -36.14001313        53013.285    -0.332
   6   2p3/2  3/2  -2   2     -35.61972154        30275.967     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95774507       -25419.132    -1.000
   6   3s1/2  1/2  -1   3      -3.95773301        25419.124     1.000
                                                     -0.009     0.000

   6   3p3/2 -3/2  -2  14      -2.03867175        -3606.825    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866781        -1202.469    -0.333
   6   3p1/2 -1/2   1   5      -2.10024867        -6334.839     0.333
   6   3p3/2  1/2  -2   3      -2.03866387         1202.080     0.333
   6   3p1/2  1/2   1   3      -2.10025263         6335.230    -0.333
   6   3p3/2  3/2  -2   3      -2.03865993         3606.824     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:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22296814     -2312162.878    -0.990
   7   1s1/2  1/2  -1   1    -430.22296858      2312162.864     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714355      -209110.777    -0.998
   7   2s1/2  1/2  -1   2     -48.06722667       209110.314     0.998
                                                     -0.462     0.000

   7   2p3/2 -3/2  -2   9     -40.12185934       -35186.938    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188104       -11727.956    -0.333
   7   2p1/2 -1/2   1   5     -40.75550296       -61884.715     0.332
   7   2p3/2  1/2  -2   3     -40.12190275        11729.977     0.333
   7   2p1/2  1/2   1   3     -40.75548173        61882.772    -0.331
   7   2p3/2  3/2  -2   2     -40.12192446        35186.860     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492060       -29955.150    -1.000
   7   3s1/2  1/2  -1   3      -4.50511549        29955.350     1.000
                                                      0.200    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711837        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718141        -1426.558    -0.335
   7   3p1/2 -1/2   1   5      -2.47404394        -7572.332     0.335
   7   3p3/2  1/2  -2   3      -2.39724455         1432.510     0.331
   7   3p1/2  1/2   1   3      -2.47398051         7566.334    -0.331
   7   3p3/2  3/2  -2   3      -2.39730780         4288.593     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.274
                                      (S)            -0.276
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362538605
                  INT       -0.0362538605     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007153
                  INT       -0.0000007153     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001635
                  INT        0.0000001635     RAT   0.9999999997
 IT   2  charge   DNS       -0.0037341795
                  INT       -0.0037341795     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000479484
                  INT       -0.0000479484     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000377
                  INT       -0.0000000377     RAT   1.0000000002
 IT   3  charge   DNS        0.0111536566
                  INT        0.0111536566     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000585810
                  INT       -0.0000585810     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009850
                  INT        0.0000009850     RAT   1.0000000000
 IT   4  charge   DNS        0.0115441550
                  INT        0.0115441550     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000441390
                  INT       -0.0000441390     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000344
                  INT        0.0000000344     RAT   1.0000000017
 IT   5  charge   DNS       -0.0637693994
                  INT       -0.0637693994     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000103913
                  INT       -0.0000103913     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005330
                  INT       -0.0000005330     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686336706
                  INT       -0.0686336706     RAT   1.0000000000
 IT   6  spin     DNS        0.0000000475
                  INT        0.0000000475     RAT   0.9999999999
 IT   6  orbital  DNS       -0.0000021953
                  INT       -0.0000021953     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620116094
                  INT       -0.0620116094     RAT   1.0000000000
 IT   7  spin     DNS        0.0000870217
                  INT        0.0000870217     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000119787
                  INT       -0.0000119787     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199960801
 <SCF>:     TOTDOSEF    25.4203293609  TOTDOSEFX   25.4203293609

 <CHRDNS>:  TOTNOS       9.0199960801  DQ          -0.0000039199
 <CHRDNS>:  TOTDOS      25.4203293609  TOTDOSX     25.4203293609


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000392 els.
 E_F CORRECTION      0.00000015
 NEW FERMI ENERGY    0.70186452


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0008   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0016   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329784 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1412   2.6149   -0.0093  -0.0003   0.00071 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5472   3.8940   -0.0087  -0.0003   0.00070 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111184 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7324   3.5963   -0.0005  -0.0006   0.00018  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9775   4.9839    0.0002  -0.0006   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.06
  p    1.7422   0.7619    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5746   4.5954    0.0041  -0.0007   0.00002  0.00001     0.01 cor    0.06
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0048  -0.0007   0.00002  0.00001    -0.06 v+c    0.00
 E_band         3.50639197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0049  -0.0000  -0.00023 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0056  -0.0000  -0.00024 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751804 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.02
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0079  -0.0000  -0.00027 -0.00000    -0.00 cor    0.02
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0086  -0.0001  -0.00028 -0.00000    -0.01 v+c    0.00
 E_band         2.78728283 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.15 s     -0.28
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0205   0.0029   0.00095 -0.00005    -0.03 cor   -0.27
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6811   6.1145    0.0212   0.0029   0.00094 -0.00005     0.12 v+c   -0.15
 E_band         3.44094010 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219618 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788205755139     
 <SCF>:   QEL    21.894007101826492     
 <SCF>:   QEL    22.983932931980739     
 <SCF>:   QEL    24.059625126073303     
 <SCF>:   QEL    21.944834411427728     
 <SCF>:   QEL    23.034456521907437     
 <SCF>:   QEL    24.114500014982500     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517   0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01074  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  8.7049D-06     B =  3.1337D-06
     rms-error for type  2:  V =  3.8554D-06     B =  4.5781D-06
     rms-error for type  3:  V =  4.6087D-06     B =  8.7900D-06
     rms-error for type  4:  V =  5.7786D-06     B =  1.2253D-05
     rms-error for type  5:  V =  2.7115D-06     B =  3.6944D-06
     rms-error for type  6:  V =  6.6562D-06     B =  2.5723D-05
     rms-error for type  7:  V =  2.1917D-05     B =  1.2268D-05
     iter. 133     average:  V =  2.1917D-05     B =  2.5723D-05

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 133 ERR 0.219E-04 0.257E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613064     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123219     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679122
          Ti     2  22   2  p  3/2     -31.256118     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025327     2     2    core     -
          V      3  23   2  s  1/2     -42.980586     2     4    core     -
          V      3  23   2  p  1/2     -36.104958
          V      3  23   2  p  3/2     -35.584665     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202308     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047975     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736166
          Cr     4  24   2  p  3/2     -40.102576     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165306     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720881
          Ti     5  22   2  p  3/2     -31.297893     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395245     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059725     2     2    core     -
          V      6  23   2  s  1/2     -43.015745     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222970     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067186     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755493
          Cr     7  24   2  p  3/2     -40.121892     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648092      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648073       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092459       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092440        23335.478     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165672        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165664        -1181.171    -0.333
   1   2p1/2 -1/2   1   6      -3.99397507        -6004.536     0.333
   1   2p3/2  1/2  -2   2      -3.96165657         1181.157     0.333
   1   2p1/2  1/2   1   2      -3.99397514         6004.550    -0.333
   1   2p3/2  3/2  -2   2      -3.96165649         3543.492     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    -355.61306364     -1761355.921    -0.992
   2   1s1/2  1/2  -1   1    -355.61306348      1761355.922     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322156      -154130.376    -0.999
   2   2s1/2  1/2  -1   2     -38.12321684       154130.401     0.999
                                                      0.025    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612013       -25846.604    -0.998
   2   2p3/2 -1/2  -2   3     -31.25611886        -8615.600    -0.333
   2   2p1/2 -1/2   1   5     -31.67912103       -45068.283     0.332
   2   2p3/2  1/2  -2   2     -31.25611760         8615.471     0.333
   2   2p1/2  1/2   1   2     -31.67912226        45068.407    -0.332
   2   2p3/2  3/2  -2   2     -31.25611634        25846.608     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140604       -21216.323    -1.000
   2   3s1/2  1/2  -1   3      -3.36139208        21216.321     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62976133        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975671         -988.620    -0.333
   2   3p1/2 -1/2   1   5      -1.67782155        -5184.803     0.333
   2   3p3/2  1/2  -2   3      -1.62975209          988.140     0.333
   2   3p1/2  1/2   1   3      -1.67782618         5185.283    -0.333
   2   3p3/2  3/2  -2   3      -1.62974746         2965.140     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.023
                                      (S)             0.023
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000012

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02532699     -2023733.260    -0.991
   3   1s1/2  1/2  -1   1    -392.02532682      2023733.262     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059242      -180158.060    -0.998
   3   2s1/2  1/2  -1   2     -42.98057992       180158.128     0.998
                                                      0.068    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467015       -30276.138    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466685       -10092.209    -0.333
   3   2p1/2 -1/2   1   5     -36.10495672       -53013.404     0.332
   3   2p3/2  1/2  -2   7     -35.58466355        10091.887     0.333
   3   2p1/2  1/2   1   2     -36.10495995        53013.714    -0.332
   3   2p3/2  3/2  -2   2     -35.58466026        30276.150     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792089       -25384.346    -1.000
   3   3s1/2  1/2  -1   3      -3.92788826        25384.326     1.000
                                                     -0.020     0.000

   3   3p3/2 -3/2  -2  14      -2.01053799        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052733        -1199.959    -0.333
   3   3p1/2 -1/2   1   5      -2.07192544        -6320.009     0.333
   3   3p3/2  1/2  -2   3      -2.01051666         1198.905     0.334
   3   3p1/2  1/2   1   3      -2.07193614         6321.067    -0.334
   3   3p3/2  3/2  -2   3      -2.01050600         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.050
                                      (S)             0.050
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000010

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20230858     -2312158.804    -0.990
   4   1s1/2  1/2  -1   1    -430.20230833      2312158.808     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798450      -209108.623    -0.998
   4   2s1/2  1/2  -1   2     -48.04796635       209108.723     0.998
                                                      0.100    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258312       -35186.398    -0.998
   4   2p3/2 -1/2  -2   3     -40.10257836       -11729.024    -0.333
   4   2p1/2 -1/2   1   5     -40.73616373       -61882.660     0.332
   4   2p3/2  1/2  -2   7     -40.10257360        11728.580     0.333
   4   2p1/2  1/2   1   2     -40.73616838        61883.086    -0.332
   4   2p3/2  3/2  -2   2     -40.10256884        35186.414     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773434       -29938.281    -1.000
   4   3s1/2  1/2  -1   3      -4.48769158        29938.238     1.000
                                                     -0.042     0.000

   4   3p3/2 -3/2  -2  13      -2.38083277        -4283.973    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081889        -1428.644    -0.333
   4   3p1/2 -1/2   1   5      -2.45750186        -7560.920     0.333
   4   3p3/2  1/2  -2   3      -2.38080501         1427.336     0.334
   4   3p1/2  1/2   1   3      -2.45751580         7562.238    -0.333
   4   3p3/2  3/2  -2   3      -2.38079114         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220238     -1761353.442    -0.992
   5   1s1/2  1/2  -1   1    -355.65220228      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530610      -154128.533    -0.999
   5   2s1/2  1/2  -1   2     -38.16530527       154128.537     0.999
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789371       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789348        -8615.274    -0.333
   5   2p1/2 -1/2   1   5     -31.72088042       -45066.872     0.332
   5   2p3/2  1/2  -2   2     -31.29789324         8615.250     0.333
   5   2p1/2  1/2   1   2     -31.72088065        45066.895    -0.332
   5   2p3/2  3/2  -2   1     -31.29789301        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524581       -21263.483    -1.000
   5   3s1/2  1/2  -1   2      -3.39524325        21263.483     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110779        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110692         -992.090    -0.333
   5   3p1/2 -1/2   1   5      -1.70940039        -5203.724     0.333
   5   3p3/2  1/2  -2   2      -1.66110605          992.000     0.333
   5   3p1/2  1/2   1   2      -1.70940126         5203.814    -0.333
   5   3p3/2  3/2  -2   2      -1.66110518         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972543     -2023733.734    -0.991
   6   1s1/2  1/2  -1   1    -392.05972540      2023733.735     0.991
                                                      0.001    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574676      -180158.139    -0.998
   6   2s1/2  1/2  -1   2     -43.01574268       180158.161     0.998
                                                      0.023    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972483       -30275.963    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972375       -10092.040    -0.333
   6   2p1/2 -1/2   1   5     -36.14001186       -53013.178     0.332
   6   2p3/2  1/2  -2   6     -35.61972268        10091.936     0.333
   6   2p1/2  1/2   1   2     -36.14001291        53013.278    -0.332
   6   2p3/2  3/2  -2   2     -35.61972161        30275.966     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95774432       -25419.132    -1.000
   6   3s1/2  1/2  -1   3      -3.95773367        25419.124     1.000
                                                     -0.008     0.000

   6   3p3/2 -3/2  -2  14      -2.03867102        -3606.825    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866754        -1202.447    -0.333
   6   3p1/2 -1/2   1   5      -2.10024887        -6334.861     0.333
   6   3p3/2  1/2  -2   3      -2.03866406         1202.103     0.333
   6   3p1/2  1/2   1   3      -2.10025236         6335.207    -0.333
   6   3p3/2  3/2  -2   3      -2.03866058         3606.824     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.016
                                      (S)             0.016
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000003

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22296953     -2312162.879    -0.990
   7   1s1/2  1/2  -1   1    -430.22296996      2312162.866     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714382      -209110.779    -0.998
   7   2s1/2  1/2  -1   2     -48.06722721       209110.315     0.998
                                                     -0.464     0.000

   7   2p3/2 -3/2  -2   9     -40.12185974       -35186.938    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188152       -11727.953    -0.333
   7   2p1/2 -1/2   1   5     -40.75550351       -61884.718     0.332
   7   2p3/2  1/2  -2   3     -40.12190330        11729.981     0.333
   7   2p1/2  1/2   1   3     -40.75548222        61882.770    -0.331
   7   2p3/2  3/2  -2   2     -40.12192508        35186.860     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492026       -29955.150    -1.000
   7   3s1/2  1/2  -1   3      -4.50511579        29955.351     1.000
                                                      0.201    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711805        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718129        -1426.548    -0.335
   7   3p1/2 -1/2   1   5      -2.47404404        -7572.342     0.335
   7   3p3/2  1/2  -2   3      -2.39724464         1432.520     0.331
   7   3p1/2  1/2   1   3      -2.47398040         7566.324    -0.331
   7   3p3/2  3/2  -2   3      -2.39730810         4288.593     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.275
                                      (S)            -0.277
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539234
                  INT       -0.0362539234     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007308
                  INT       -0.0000007308     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001649
                  INT        0.0000001649     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037341383
                  INT       -0.0037341383     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000482894
                  INT       -0.0000482894     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000382
                  INT       -0.0000000382     RAT   0.9999999995
 IT   3  charge   DNS        0.0111534538
                  INT        0.0111534538     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000590524
                  INT       -0.0000590524     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000009915
                  INT        0.0000009915     RAT   1.0000000000
 IT   4  charge   DNS        0.0115438584
                  INT        0.0115438584     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000445049
                  INT       -0.0000445049     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000303
                  INT        0.0000000303     RAT   0.9999999986
 IT   5  charge   DNS       -0.0637695876
                  INT       -0.0637695876     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000105025
                  INT       -0.0000105025     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005320
                  INT       -0.0000005320     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339154
                  INT       -0.0686339154     RAT   1.0000000000
 IT   6  spin     DNS        0.0000001558
                  INT        0.0000001558     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000022346
                  INT       -0.0000022346     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118269
                  INT       -0.0620118269     RAT   1.0000000000
 IT   7  spin     DNS        0.0000874108
                  INT        0.0000874108     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000120441
                  INT       -0.0000120441     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199992989
 <SCF>:     TOTDOSEF    25.4203201428  TOTDOSEFX   25.4203201428

 <CHRDNS>:  TOTNOS       9.0199992989  DQ          -0.0000007011
 <CHRDNS>:  TOTDOS      25.4203201428  TOTDOSX     25.4203201428


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000070 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.70186455


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0008   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0017   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0094  -0.0003   0.00071 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0088  -0.0003   0.00071 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111195 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0005  -0.0006   0.00018  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0002  -0.0006   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.06
  p    1.7422   0.7619    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0041  -0.0007   0.00002  0.00001     0.01 cor    0.06
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0049  -0.0007   0.00002  0.00001    -0.06 v+c    0.00
 E_band         3.50639200 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0049  -0.0000  -0.00023 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0056  -0.0001  -0.00024 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751811 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.02
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0080  -0.0000  -0.00027 -0.00000    -0.00 cor    0.02
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0087  -0.0001  -0.00028 -0.00000    -0.01 v+c    0.00
 E_band         2.78728293 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.28
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0207   0.0029   0.00095 -0.00005    -0.03 cor   -0.28
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0214   0.0029   0.00094 -0.00005     0.12 v+c   -0.15
 E_band         3.44094026 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219632 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955788189512404     
 <SCF>:   QEL    21.894007161273016     
 <SCF>:   QEL    22.983932897718493     
 <SCF>:   QEL    24.059625018048344     
 <SCF>:   QEL    21.944834430664745     
 <SCF>:   QEL    23.034456553288933     
 <SCF>:   QEL    24.114500126182577     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00753
       4   721  24  24.05963   0.05963   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  8.6717D-06     B =  3.1899D-06
     rms-error for type  2:  V =  4.0040D-06     B =  4.2299D-06
     rms-error for type  3:  V =  4.3005D-06     B =  8.8573D-06
     rms-error for type  4:  V =  5.9748D-06     B =  1.2181D-05
     rms-error for type  5:  V =  2.5511D-06     B =  4.4848D-06
     rms-error for type  6:  V =  6.5311D-06     B =  2.4458D-05
     rms-error for type  7:  V =  2.0818D-05     B =  1.2490D-05
     iter. 134     average:  V =  2.0818D-05     B =  2.4458D-05

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 134 ERR 0.208E-04 0.245E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613078     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679128
          Ti     2  22   2  p  3/2     -31.256124     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025342     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104965
          V      3  23   2  p  3/2     -35.584672     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202327     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047982     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736174
          Cr     4  24   2  p  3/2     -40.102584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222986     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067190     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755499
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648096      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648075       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092437       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092416        23335.479     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165654        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165645        -1181.172    -0.333
   1   2p1/2 -1/2   1   6      -3.99397487        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165637         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397495         6004.551    -0.333
   1   2p3/2  3/2  -2   2      -3.96165628         3543.492     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    -355.61307810     -1761355.934    -0.992
   2   1s1/2  1/2  -1   1    -355.61307795      1761355.935     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322677      -154130.392    -0.999
   2   2s1/2  1/2  -1   2     -38.12322162       154130.419     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612631       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612494        -8615.607    -0.333
   2   2p1/2 -1/2   1   5     -31.67912706       -45068.284     0.332
   2   2p3/2  1/2  -2   2     -31.25612356         8615.466     0.333
   2   2p1/2  1/2   1   2     -31.67912841        45068.420    -0.332
   2   2p3/2  3/2  -2   2     -31.25612218        25846.612     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140666       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139141        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976193        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975688         -988.643    -0.333
   2   3p1/2 -1/2   1   5      -1.67782131        -5184.781     0.333
   2   3p3/2  1/2  -2   3      -1.62975183          988.118     0.334
   2   3p1/2  1/2   1   3      -1.67782637         5185.307    -0.333
   2   3p3/2  3/2  -2   3      -1.62974679         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.026
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534212     -2023733.274    -0.991
   3   1s1/2  1/2  -1   1    -392.02534193      2023733.276     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059828      -180158.076    -0.998
   3   2s1/2  1/2  -1   2     -42.98058494       180158.149     0.998
                                                      0.073    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467698       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467347       -10092.221    -0.333
   3   2p1/2 -1/2   1   5     -36.10496321       -53013.402     0.332
   3   2p3/2  1/2  -2   7     -35.58466996        10091.878     0.333
   3   2p1/2  1/2   1   2     -36.10496665        53013.732    -0.332
   3   2p3/2  3/2  -2   2     -35.58466644        30276.154     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792202       -25384.351    -1.000
   3   3s1/2  1/2  -1   3      -3.92788724        25384.329     1.000
                                                     -0.022     0.000

   3   3p3/2 -3/2  -2  14      -2.01053910        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052772        -1199.994    -0.333
   3   3p1/2 -1/2   1   5      -2.07192515        -6319.975     0.333
   3   3p3/2  1/2  -2   3      -2.01051636         1198.871     0.334
   3   3p1/2  1/2   1   3      -2.07193655         6321.103    -0.334
   3   3p3/2  3/2  -2   3      -2.01050499         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.053
                                      (S)             0.053
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000011

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20232733     -2312158.823    -0.990
   4   1s1/2  1/2  -1   1    -430.20232707      2312158.827     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799191      -209108.641    -0.998
   4   2s1/2  1/2  -1   2     -48.04797191       209108.752     0.998
                                                      0.110    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259169       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258645       -11729.048    -0.333
   4   2p1/2 -1/2   1   5     -40.73617145       -61882.649     0.332
   4   2p3/2  1/2  -2   2     -40.10258121        11728.560     0.333
   4   2p1/2  1/2   1   2     -40.73617658        61883.118    -0.332
   4   2p3/2  3/2  -2   2     -40.10257596        35186.421     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773667       -29938.288    -1.000
   4   3s1/2  1/2  -1   3      -4.48768954        29938.241     1.000
                                                     -0.046     0.000

   4   3p3/2 -3/2  -2  13      -2.38083505        -4283.975    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081975        -1428.712    -0.333
   4   3p1/2 -1/2   1   5      -2.45750132        -7560.855     0.332
   4   3p3/2  1/2  -2   3      -2.38080446         1427.269     0.334
   4   3p1/2  1/2   1   3      -2.45751668         7562.307    -0.334
   4   3p3/2  3/2  -2   3      -2.38078917         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.067
                                      (S)             0.068
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220095     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220085      1761353.444     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530460      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16530361       154128.536     0.999
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789217       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789189        -8615.276    -0.333
   5   2p1/2 -1/2   1   5     -31.72087880       -45066.869     0.332
   5   2p3/2  1/2  -2   7     -31.29789162         8615.248     0.333
   5   2p1/2  1/2   1   2     -31.72087907        45066.897    -0.332
   5   2p3/2  3/2  -2   1     -31.29789134        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524577       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524272        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110781        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110678         -992.098    -0.333
   5   3p1/2 -1/2   1   5      -1.70940008        -5203.715     0.333
   5   3p3/2  1/2  -2   2      -1.66110574          991.991     0.333
   5   3p1/2  1/2   1   2      -1.70940111         5203.822    -0.333
   5   3p3/2  3/2  -2   2      -1.66110471         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972561     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972556      2023733.737     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574413      -180158.148    -0.998
   6   2s1/2  1/2  -1   2     -43.01574320       180158.153     0.998
                                                      0.005    -0.000

   6   2p3/2 -3/2  -2   9     -35.61972262       -30275.964    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972237       -10092.001    -0.333
   6   2p1/2 -1/2   1   5     -36.14001130       -53013.217     0.332
   6   2p3/2  1/2  -2   2     -35.61972212        10091.976     0.333
   6   2p1/2  1/2   1   2     -36.14001154        53013.240    -0.332
   6   2p3/2  3/2  -2   1     -35.61972187        30275.965     0.998
                                                     -0.000    -0.000

   6   3s1/2 -1/2  -1  10      -3.95774004       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773753        25419.125     1.000
                                                     -0.002     0.000

   6   3p3/2 -3/2  -2  14      -2.03866689        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866605        -1202.316    -0.333
   6   3p1/2 -1/2   1   5      -2.10025002        -6334.992     0.333
   6   3p3/2  1/2  -2   2      -2.03866522         1202.234     0.333
   6   3p1/2  1/2   1   2      -2.10025086         6335.075    -0.333
   6   3p3/2  3/2  -2   2      -2.03866439         3606.824     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6:  0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298617     -2312162.898    -0.990
   7   1s1/2  1/2  -1   1    -430.22298662      2312162.884     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714768      -209110.807    -0.998
   7   2s1/2  1/2  -1   2     -48.06723322       209110.331     0.998
                                                     -0.476     0.000

   7   2p3/2 -3/2  -2   9     -40.12186513       -35186.945    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188747       -11727.928    -0.333
   7   2p1/2 -1/2   1   5     -40.75551012       -61884.753     0.332
   7   2p3/2  1/2  -2   3     -40.12190980        11730.008     0.333
   7   2p1/2  1/2   1   3     -40.75548827        61882.754    -0.331
   7   2p3/2  3/2  -2   2     -40.12193214        35186.864     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491772       -29955.148    -1.000
   7   3s1/2  1/2  -1   3      -4.50511824        29955.355     1.000
                                                      0.206    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711565        -4288.547    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718050        -1426.473    -0.335
   7   3p1/2 -1/2   1   5      -2.47404488        -7572.418     0.335
   7   3p3/2  1/2  -2   3      -2.39724546         1432.597     0.331
   7   3p1/2  1/2   1   3      -2.47397962         7566.248    -0.331
   7   3p3/2  3/2  -2   3      -2.39731054         4288.594     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.282
                                      (S)            -0.283
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362538835
                  INT       -0.0362538835     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000008521
                  INT       -0.0000008521     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001743
                  INT        0.0000001743     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037342379
                  INT       -0.0037342379     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000505557
                  INT       -0.0000505557     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000441
                  INT       -0.0000000441     RAT   1.0000000003
 IT   3  charge   DNS        0.0111535617
                  INT        0.0111535617     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000623876
                  INT       -0.0000623876     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010436
                  INT        0.0000010436     RAT   1.0000000000
 IT   4  charge   DNS        0.0115440290
                  INT        0.0115440290     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000471045
                  INT       -0.0000471045     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000068
                  INT        0.0000000068     RAT   1.0000000006
 IT   5  charge   DNS       -0.0637694452
                  INT       -0.0637694452     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000112750
                  INT       -0.0000112750     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005295
                  INT       -0.0000005295     RAT   1.0000000001
 IT   6  charge   DNS       -0.0686337252
                  INT       -0.0686337252     RAT   1.0000000000
 IT   6  spin     DNS        0.0000007381
                  INT        0.0000007381     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000024755
                  INT       -0.0000024755     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620116539
                  INT       -0.0620116539     RAT   1.0000000000
 IT   7  spin     DNS        0.0000902862
                  INT        0.0000902862     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000125151
                  INT       -0.0000125151     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199969993
 <SCF>:     TOTDOSEF    25.4203177356  TOTDOSEFX   25.4203177356

 <CHRDNS>:  TOTNOS       9.0199969993  DQ          -0.0000030007
 <CHRDNS>:  TOTDOS      25.4203177356  TOTDOSX     25.4203177356


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000300 els.
 E_F CORRECTION      0.00000012
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0018   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1412   2.6149   -0.0101  -0.0003   0.00074 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0094  -0.0003   0.00074 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111112 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0007  -0.0006   0.00018  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9775   4.9839    0.0000  -0.0006   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500363 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5746   4.5954    0.0043  -0.0008   0.00001  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0051  -0.0008   0.00001  0.00001    -0.07 v+c    0.00
 E_band         3.50639226 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0052  -0.0000  -0.00025 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0059  -0.0001  -0.00026 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751902 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d   15.7075   3.5845    0.0088   0.0001  -0.00030 -0.00001    -0.00 cor    0.00
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0096   0.0000  -0.00031 -0.00001    -0.01 v+c   -0.00
 E_band         2.78728394 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.28
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0216   0.0029   0.00096 -0.00005    -0.03 cor   -0.28
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6811   6.1145    0.0223   0.0030   0.00095 -0.00005     0.12 v+c   -0.16
 E_band         3.44094097 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219732 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787268860526     
 <SCF>:   QEL    21.894005196685647     
 <SCF>:   QEL    22.983932169867366     
 <SCF>:   QEL    24.059624645269128     
 <SCF>:   QEL    21.944835251493274     
 <SCF>:   QEL    23.034457350250378     
 <SCF>:   QEL    24.114500668305457     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01074   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01074  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.5123D-06     B =  2.9768D-06
     rms-error for type  2:  V =  1.4862D-05     B =  2.7843D-06
     rms-error for type  3:  V =  1.1987D-06     B =  9.2515D-06
     rms-error for type  4:  V =  5.5717D-07     B =  1.1830D-05
     rms-error for type  5:  V =  3.3701D-06     B =  5.6592D-06
     rms-error for type  6:  V =  7.2693D-06     B =  1.7281D-05
     rms-error for type  7:  V =  1.8504D-05     B =  1.4555D-05
     iter. 135     average:  V =  1.8504D-05     B =  1.7281D-05

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 135 ERR 0.185E-04 0.173E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202330     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222989     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648101      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648080       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092440       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092418        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165657        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165649        -1181.172    -0.333
   1   2p1/2 -1/2   1   6      -3.99397490        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165640         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397498         6004.551    -0.333
   1   2p3/2  3/2  -2   2      -3.96165631         3543.492     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    -355.61308017     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61308002      1761355.937     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322760      -154130.393    -0.999
   2   2s1/2  1/2  -1   2     -38.12322218       154130.422     0.999
                                                      0.029    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612726       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612581        -8615.611    -0.333
   2   2p1/2 -1/2   1   5     -31.67912787       -45068.281     0.332
   2   2p3/2  1/2  -2   2     -31.25612436         8615.463     0.333
   2   2p1/2  1/2   1   2     -31.67912929        45068.425    -0.332
   2   2p3/2  3/2  -2   2     -31.25612292        25846.613     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140707       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139102        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976234        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975702         -988.657    -0.333
   2   3p1/2 -1/2   1   5      -1.67782119        -5184.768     0.333
   2   3p3/2  1/2  -2   3      -1.62975171          988.104     0.334
   2   3p1/2  1/2   1   3      -1.67782651         5185.321    -0.333
   2   3p3/2  3/2  -2   3      -1.62974640         2965.141     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:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534439     -2023733.276    -0.991
   3   1s1/2  1/2  -1   1    -392.02534420      2023733.278     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059930      -180158.077    -0.998
   3   2s1/2  1/2  -1   2     -42.98058555       180158.152     0.998
                                                      0.075    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467813       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467450       -10092.226    -0.333
   3   2p1/2 -1/2   1   5     -36.10496415       -53013.397     0.332
   3   2p3/2  1/2  -2   7     -35.58467088        10091.873     0.333
   3   2p1/2  1/2   1   2     -36.10496770        53013.738    -0.332
   3   2p3/2  3/2  -2   2     -35.58466725        30276.155     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792259       -25384.352    -1.000
   3   3s1/2  1/2  -1   3      -3.92788670        25384.330     1.000
                                                     -0.022     0.000

   3   3p3/2 -3/2  -2  14      -2.01053965        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052792        -1200.012    -0.333
   3   3p1/2 -1/2   1   5      -2.07192499        -6319.957     0.333
   3   3p3/2  1/2  -2   3      -2.01051619         1198.853     0.334
   3   3p1/2  1/2   1   3      -2.07193675         6321.121    -0.334
   3   3p3/2  3/2  -2   3      -2.01050447         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.055
                                      (S)             0.055
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000011

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233015     -2312158.826    -0.990
   4   1s1/2  1/2  -1   1    -430.20232988      2312158.830     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799338      -209108.642    -0.998
   4   2s1/2  1/2  -1   2     -48.04797231       209108.758     0.998
                                                      0.116    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259325       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258773       -11729.061    -0.333
   4   2p1/2 -1/2   1   5     -40.73617247       -61882.637     0.332
   4   2p3/2  1/2  -2   2     -40.10258221        11728.547     0.333
   4   2p1/2  1/2   1   2     -40.73617788        61883.132    -0.332
   4   2p3/2  3/2  -2   2     -40.10257669        35186.422     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773796       -29938.290    -1.000
   4   3s1/2  1/2  -1   3      -4.48768831        29938.241     1.000
                                                     -0.049     0.000

   4   3p3/2 -3/2  -2  13      -2.38083631        -4283.975    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082019        -1428.750    -0.333
   4   3p1/2 -1/2   1   5      -2.45750094        -7560.816     0.332
   4   3p3/2  1/2  -2   3      -2.38080407         1427.231     0.334
   4   3p1/2  1/2   1   3      -2.45751713         7562.346    -0.334
   4   3p3/2  3/2  -2   3      -2.38078797         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.071
                                      (S)             0.071
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220103     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220094      1761353.444     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530465      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16530339       154128.537     0.999
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789220       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789186        -8615.279    -0.333
   5   2p1/2 -1/2   1   5     -31.72087870       -45066.866     0.332
   5   2p3/2  1/2  -2   7     -31.29789152         8615.244     0.333
   5   2p1/2  1/2   1   2     -31.72087903        45066.900    -0.332
   5   2p3/2  3/2  -2   2     -31.29789117        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524615       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524230        21263.480     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110820        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110690         -992.112    -0.333
   5   3p1/2 -1/2   1   5      -1.70939993        -5203.701     0.333
   5   3p3/2  1/2  -2   2      -1.66110560          991.977     0.333
   5   3p1/2  1/2   1   2      -1.70940123         5203.836    -0.333
   5   3p3/2  3/2  -2   2      -1.66110430         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972600     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972594      2023733.738     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574317      -180158.154    -0.998
   6   2s1/2  1/2  -1   2     -43.01574423       180158.148     0.998
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2   9     -35.61972192       -30275.966    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972219       -10091.975    -0.333
   6   2p1/2 -1/2   1   5     -36.14001163       -53013.241     0.332
   6   2p3/2  1/2  -2   2     -35.61972246        10092.001     0.333
   6   2p1/2  1/2   1   2     -36.14001137        53013.216    -0.332
   6   2p3/2  3/2  -2   1     -35.61972273        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773747       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774011        25419.127     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866438        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866522        -1202.233    -0.333
   6   3p1/2 -1/2   1   5      -2.10025087        -6335.075     0.333
   6   3p3/2  1/2  -2   2      -2.03866606         1202.316     0.333
   6   3p1/2  1/2   1   2      -2.10025002         6334.991    -0.333
   6   3p3/2  3/2  -2   2      -2.03866691         3606.824     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298865     -2312162.901    -0.990
   7   1s1/2  1/2  -1   1    -430.22298910      2312162.887     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714769      -209110.814    -0.998
   7   2s1/2  1/2  -1   2     -48.06723445       209110.331     0.998
                                                     -0.483     0.000

   7   2p3/2 -3/2  -2   9     -40.12186547       -35186.946    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188813       -11727.914    -0.333
   7   2p1/2 -1/2   1   5     -40.75551111       -61884.768     0.332
   7   2p3/2  1/2  -2   3     -40.12191078        11730.023     0.333
   7   2p1/2  1/2   1   3     -40.75548896        61882.741    -0.331
   7   2p3/2  3/2  -2   2     -40.12193344        35186.864     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491626       -29955.147    -1.000
   7   3s1/2  1/2  -1   3      -4.50511964        29955.356     1.000
                                                      0.209    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711425        -4288.547    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718003        -1426.430    -0.335
   7   3p1/2 -1/2   1   5      -2.47404534        -7572.462     0.335
   7   3p3/2  1/2  -2   3      -2.39724591         1432.641     0.331
   7   3p1/2  1/2   1   3      -2.47397915         7566.203    -0.331
   7   3p3/2  3/2  -2   3      -2.39731191         4288.594     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.286
                                      (S)            -0.287
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539317
                  INT       -0.0362539317     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009120
                  INT       -0.0000009120     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001798
                  INT        0.0000001798     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037342137
                  INT       -0.0037342137     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000519311
                  INT       -0.0000519311     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000458
                  INT       -0.0000000458     RAT   1.0000000001
 IT   3  charge   DNS        0.0111533933
                  INT        0.0111533933     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000643146
                  INT       -0.0000643146     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010720
                  INT        0.0000010720     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437869
                  INT        0.0115437869     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000485841
                  INT       -0.0000485841     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000087
                  INT       -0.0000000087     RAT   1.0000000023
 IT   5  charge   DNS       -0.0637695942
                  INT       -0.0637695942     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000117065
                  INT       -0.0000117065     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005270
                  INT       -0.0000005270     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339170
                  INT       -0.0686339170     RAT   1.0000000000
 IT   6  spin     DNS        0.0000011536
                  INT        0.0000011536     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000026250
                  INT       -0.0000026250     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117953
                  INT       -0.0620117953     RAT   1.0000000000
 IT   7  spin     DNS        0.0000919939
                  INT        0.0000919939     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000127884
                  INT       -0.0000127884     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199995678
 <SCF>:     TOTDOSEF    25.4203118499  TOTDOSEFX   25.4203118499

 <CHRDNS>:  TOTNOS       9.0199995678  DQ          -0.0000004322
 <CHRDNS>:  TOTDOS      25.4203118499  TOTDOSX     25.4203118499


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000043 els.
 E_F CORRECTION      0.00000002
 NEW FERMI ENERGY    0.70186468


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0018   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329799 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0104  -0.0003   0.00076 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0097  -0.0003   0.00076 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111115 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0008  -0.0006   0.00019  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0000  -0.0006   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0044  -0.0008   0.00001  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0052  -0.0008   0.00001  0.00001    -0.07 v+c    0.00
 E_band         3.50639222 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0053  -0.0000  -0.00026 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0061  -0.0001  -0.00027 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751906 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0093   0.0001  -0.00031 -0.00001    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0101   0.0001  -0.00033 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728399 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.29
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0221   0.0030   0.00097 -0.00005    -0.03 cor   -0.29
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0229   0.0030   0.00096 -0.00005     0.13 v+c   -0.16
 E_band         3.44094137 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219741 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787161265510     
 <SCF>:   QEL    21.894005187434416     
 <SCF>:   QEL    22.983931866250099     
 <SCF>:   QEL    24.059624520861181     
 <SCF>:   QEL    21.944835229787696     
 <SCF>:   QEL    23.034457270135764     
 <SCF>:   QEL    24.114501467332445     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.3247D-06     B =  3.1092D-06
     rms-error for type  2:  V =  1.3470D-05     B =  2.1765D-06
     rms-error for type  3:  V =  3.1984D-06     B =  9.4357D-06
     rms-error for type  4:  V =  5.4515D-07     B =  1.1560D-05
     rms-error for type  5:  V =  1.2032D-06     B =  8.0074D-06
     rms-error for type  6:  V =  3.9891D-06     B =  1.2773D-05
     rms-error for type  7:  V =  8.3147D-06     B =  1.5530D-05
     iter. 136     average:  V =  1.3470D-05     B =  1.5530D-05

     execution time for last iteration        13.245 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 136 ERR 0.135E-04 0.155E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202332     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222991     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648098      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648076       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092442       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092419        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165659        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165650        -1181.172    -0.333
   1   2p1/2 -1/2   1   6      -3.99397491        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165641         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397500         6004.551    -0.333
   1   2p3/2  3/2  -2   2      -3.96165632         3543.492     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    -355.61308150     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308134      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322813      -154130.395    -0.999
   2   2s1/2  1/2  -1   2     -38.12322259       154130.424     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612787       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612639        -8615.613    -0.333
   2   2p1/2 -1/2   1   5     -31.67912843       -45068.281     0.332
   2   2p3/2  1/2  -2   2     -31.25612492         8615.461     0.333
   2   2p1/2  1/2   1   2     -31.67912988        45068.427    -0.332
   2   2p3/2  3/2  -2   2     -31.25612344        25846.613     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140731       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139092        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976257        -2965.142    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975715         -988.662    -0.333
   2   3p1/2 -1/2   1   5      -1.67782121        -5184.762     0.333
   2   3p3/2  1/2  -2   3      -1.62975173          988.099     0.334
   2   3p1/2  1/2   1   3      -1.67782664         5185.326    -0.333
   2   3p3/2  3/2  -2   3      -1.62974631         2965.141     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:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534585     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534565      2023733.279     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059999      -180158.078    -0.998
   3   2s1/2  1/2  -1   2     -42.98058594       180158.155     0.998
                                                      0.077    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467889       -30276.143    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467518       -10092.230    -0.333
   3   2p1/2 -1/2   1   5     -36.10496476       -53013.395     0.332
   3   2p3/2  1/2  -2   7     -35.58467148        10091.869     0.333
   3   2p1/2  1/2   1   2     -36.10496838        53013.743    -0.332
   3   2p3/2  3/2  -2   2     -35.58466778        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792302       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788637        25384.330     1.000
                                                     -0.023     0.000

   3   3p3/2 -3/2  -2  14      -2.01054007        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052809        -1200.024    -0.333
   3   3p1/2 -1/2   1   5      -2.07192492        -6319.945     0.333
   3   3p3/2  1/2  -2   3      -2.01051612         1198.841     0.334
   3   3p1/2  1/2   1   3      -2.07193692         6321.134    -0.334
   3   3p3/2  3/2  -2   3      -2.01050414         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.056
                                      (S)             0.056
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233198     -2312158.828    -0.990
   4   1s1/2  1/2  -1   1    -430.20233170      2312158.832     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799427      -209108.642    -0.998
   4   2s1/2  1/2  -1   2     -48.04797259       209108.762     0.998
                                                      0.120    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259421       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258853       -11729.069    -0.333
   4   2p1/2 -1/2   1   5     -40.73617313       -61882.631     0.332
   4   2p3/2  1/2  -2   2     -40.10258285        11728.540     0.333
   4   2p1/2  1/2   1   2     -40.73617868        61883.140    -0.332
   4   2p3/2  3/2  -2   2     -40.10257716        35186.423     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773872       -29938.291    -1.000
   4   3s1/2  1/2  -1   3      -4.48768763        29938.240     1.000
                                                     -0.050     0.000

   4   3p3/2 -3/2  -2  13      -2.38083705        -4283.975    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082047        -1428.772    -0.333
   4   3p1/2 -1/2   1   5      -2.45750075        -7560.794     0.332
   4   3p3/2  1/2  -2   3      -2.38080389         1427.209     0.334
   4   3p1/2  1/2   1   3      -2.45751741         7562.368    -0.334
   4   3p3/2  3/2  -2   3      -2.38078731         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.073
                                      (S)             0.073
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220133     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220123      1761353.444     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530473      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16530348       154128.537     0.999
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789231       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789196        -8615.279    -0.333
   5   2p1/2 -1/2   1   5     -31.72087880       -45066.866     0.332
   5   2p3/2  1/2  -2   7     -31.29789162         8615.244     0.333
   5   2p1/2  1/2   1   2     -31.72087914        45066.900    -0.332
   5   2p3/2  3/2  -2   2     -31.29789128        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524620       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524237        21263.480     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110824        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110695         -992.112    -0.333
   5   3p1/2 -1/2   1   5      -1.70939999        -5203.701     0.333
   5   3p3/2  1/2  -2   2      -1.66110566          991.978     0.333
   5   3p1/2  1/2   1   2      -1.70940128         5203.835    -0.333
   5   3p3/2  3/2  -2   2      -1.66110436         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972648     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972641      2023733.738     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574292      -180158.157    -0.998
   6   2s1/2  1/2  -1   2     -43.01574478       180158.146     0.998
                                                     -0.010     0.000

   6   2p3/2 -3/2  -2   9     -35.61972178       -30275.966    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972226       -10091.965    -0.333
   6   2p1/2 -1/2   1   5     -36.14001191       -53013.251     0.332
   6   2p3/2  1/2  -2   2     -35.61972274        10092.012     0.333
   6   2p1/2  1/2   1   2     -36.14001144        53013.206    -0.332
   6   2p3/2  3/2  -2   2     -35.61972322        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773648       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774120        25419.127     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866341        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866493        -1202.200    -0.333
   6   3p1/2 -1/2   1   5      -2.10025125        -6335.109     0.333
   6   3p3/2  1/2  -2   2      -2.03866645         1202.350     0.333
   6   3p1/2  1/2   1   2      -2.10024973         6334.958    -0.333
   6   3p3/2  3/2  -2   2      -2.03866797         3606.825     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299047     -2312162.903    -0.990
   7   1s1/2  1/2  -1   1    -430.22299092      2312162.889     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714782      -209110.818    -0.998
   7   2s1/2  1/2  -1   2     -48.06723533       209110.331     0.998
                                                     -0.487     0.000

   7   2p3/2 -3/2  -2   9     -40.12186583       -35186.947    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188868       -11727.905    -0.333
   7   2p1/2 -1/2   1   5     -40.75551187       -61884.778     0.332
   7   2p3/2  1/2  -2   3     -40.12191153        11730.033     0.333
   7   2p1/2  1/2   1   3     -40.75548952        61882.733    -0.331
   7   2p3/2  3/2  -2   2     -40.12193439        35186.865     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491540       -29955.146    -1.000
   7   3s1/2  1/2  -1   3      -4.50512055        29955.357     1.000
                                                      0.211    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711343        -4288.547    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717977        -1426.403    -0.336
   7   3p1/2 -1/2   1   5      -2.47404567        -7572.489     0.335
   7   3p3/2  1/2  -2   3      -2.39724624         1432.668     0.331
   7   3p1/2  1/2   1   3      -2.47397890         7566.176    -0.331
   7   3p3/2  3/2  -2   3      -2.39731281         4288.595     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.289
                                      (S)            -0.290
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539445
                  INT       -0.0362539445     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009441
                  INT       -0.0000009441     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001826
                  INT        0.0000001826     RAT   1.0000000002
 IT   2  charge   DNS       -0.0037341870
                  INT       -0.0037341870     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000526407
                  INT       -0.0000526407     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000467
                  INT       -0.0000000467     RAT   1.0000000004
 IT   3  charge   DNS        0.0111533385
                  INT        0.0111533385     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000653568
                  INT       -0.0000653568     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010893
                  INT        0.0000010893     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437068
                  INT        0.0115437068     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000493769
                  INT       -0.0000493769     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000156
                  INT       -0.0000000156     RAT   0.9999999964
 IT   5  charge   DNS       -0.0637696417
                  INT       -0.0637696417     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000119238
                  INT       -0.0000119238     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005275
                  INT       -0.0000005275     RAT   0.9999999999
 IT   6  charge   DNS       -0.0686339809
                  INT       -0.0686339809     RAT   1.0000000000
 IT   6  spin     DNS        0.0000013298
                  INT        0.0000013298     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000026928
                  INT       -0.0000026928     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118317
                  INT       -0.0620118317     RAT   1.0000000000
 IT   7  spin     DNS        0.0000930129
                  INT        0.0000930129     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000129419
                  INT       -0.0000129419     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200004663
 <SCF>:     TOTDOSEF    25.4203096850  TOTDOSEFX   25.4203096850

 <CHRDNS>:  TOTNOS       9.0200004663  DQ           0.0000004663
 <CHRDNS>:  TOTDOS      25.4203096850  TOTDOSX     25.4203096850


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000047 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0018   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0106  -0.0003   0.00077 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0099  -0.0003   0.00077 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111141 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0008  -0.0006   0.00019  0.00001     0.00 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0007   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.07
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0045  -0.0008   0.00000  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0053  -0.0008   0.00000  0.00001    -0.07 v+c    0.00
 E_band         3.50639201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0054  -0.0000  -0.00026 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0062  -0.0001  -0.00027 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751909 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0096   0.0001  -0.00032 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0104   0.0001  -0.00033 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.29
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0224   0.0030   0.00097 -0.00005    -0.03 cor   -0.29
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0232   0.0031   0.00096 -0.00006     0.13 v+c   -0.16
 E_band         3.44094156 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219731 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786911060155     
 <SCF>:   QEL    21.894005760683697     
 <SCF>:   QEL    22.983931920444881     
 <SCF>:   QEL    24.059624371954939     
 <SCF>:   QEL    21.944835349868978     
 <SCF>:   QEL    23.034457082793111     
 <SCF>:   QEL    24.114502094537137     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  9.2344D-07     B =  3.0086D-06
     rms-error for type  2:  V =  4.7756D-06     B =  2.0138D-06
     rms-error for type  3:  V =  8.5036D-07     B =  9.4785D-06
     rms-error for type  4:  V =  8.2713D-07     B =  1.1450D-05
     rms-error for type  5:  V =  9.8811D-07     B =  7.8944D-06
     rms-error for type  6:  V =  3.9783D-07     B =  1.1042D-05
     rms-error for type  7:  V =  6.7559D-07     B =  1.6178D-05
     iter. 137     average:  V =  4.7756D-06     B =  1.6178D-05

     execution time for last iteration        13.241 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 137 ERR 0.478E-05 0.162E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613082     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679130
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025347     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584674     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202333     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047984     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648099      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648077       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092442       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092419        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165660        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165650        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397491        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165641         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397500         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165632         3543.492     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    -355.61308255     -1761355.938    -0.992
   2   1s1/2  1/2  -1   1    -355.61308240      1761355.939     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322856      -154130.395    -0.999
   2   2s1/2  1/2  -1   2     -38.12322291       154130.426     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612836       -25846.609    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612685        -8615.614    -0.333
   2   2p1/2 -1/2   1   5     -31.67912887       -45068.279     0.332
   2   2p3/2  1/2  -2   3     -31.25612535         8615.460     0.333
   2   2p1/2  1/2   1   2     -31.67913035        45068.429    -0.332
   2   2p3/2  3/2  -2   2     -31.25612384        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140750       -21216.328    -1.000
   2   3s1/2  1/2  -1   3      -3.36139077        21216.325     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976276        -2965.142    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975723         -988.668    -0.333
   2   3p1/2 -1/2   1   5      -1.67782117        -5184.756     0.333
   2   3p3/2  1/2  -2   3      -1.62975169          988.093     0.334
   2   3p1/2  1/2   1   3      -1.67782671         5185.332    -0.333
   2   3p3/2  3/2  -2   3      -1.62974615         2965.141     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:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534693     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534673      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060049      -180158.079    -0.998
   3   2s1/2  1/2  -1   2     -42.98058621       180158.157     0.998
                                                      0.078    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467944       -30276.143    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467567       -10092.233    -0.333
   3   2p1/2 -1/2   1   5     -36.10496519       -53013.392     0.332
   3   2p3/2  1/2  -2   2     -35.58467191        10091.866     0.333
   3   2p1/2  1/2   1   2     -36.10496888        53013.746    -0.332
   3   2p3/2  3/2  -2   2     -35.58466815        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792332       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788607        25384.330     1.000
                                                     -0.023     0.000

   3   3p3/2 -3/2  -2  14      -2.01054037        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052819        -1200.034    -0.333
   3   3p1/2 -1/2   1   5      -2.07192482        -6319.936     0.333
   3   3p3/2  1/2  -2   3      -2.01051602         1198.831     0.334
   3   3p1/2  1/2   1   3      -2.07193703         6321.143    -0.334
   3   3p3/2  3/2  -2   3      -2.01050385         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233334     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233306      2312158.833     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799499      -209108.643    -0.998
   4   2s1/2  1/2  -1   2     -48.04797277       209108.765     0.998
                                                      0.123    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259498       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258915       -11729.076    -0.333
   4   2p1/2 -1/2   1   5     -40.73617362       -61882.626     0.332
   4   2p3/2  1/2  -2   2     -40.10258333        11728.533     0.333
   4   2p1/2  1/2   1   2     -40.73617932        61883.147    -0.332
   4   2p3/2  3/2  -2   2     -40.10257751        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773937       -29938.292    -1.000
   4   3s1/2  1/2  -1   3      -4.48768700        29938.240     1.000
                                                     -0.052     0.000

   4   3p3/2 -3/2  -2  13      -2.38083768        -4283.976    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082068        -1428.792    -0.333
   4   3p1/2 -1/2   1   5      -2.45750056        -7560.774     0.332
   4   3p3/2  1/2  -2   3      -2.38080369         1427.190     0.334
   4   3p1/2  1/2   1   3      -2.45751762         7562.388    -0.334
   4   3p3/2  3/2  -2   3      -2.38078670         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.075
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220127     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220117      1761353.445     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530467      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16530334       154128.537     0.999
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789224       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789187        -8615.280    -0.333
   5   2p1/2 -1/2   1   5     -31.72087869       -45066.865     0.332
   5   2p3/2  1/2  -2   7     -31.29789151         8615.243     0.333
   5   2p1/2  1/2   1   2     -31.72087905        45066.901    -0.332
   5   2p3/2  3/2  -2   2     -31.29789115        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524630       -21263.480    -1.000
   5   3s1/2  1/2  -1   3      -3.39524223        21263.480     1.000
                                                     -0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110835        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110697         -992.116    -0.333
   5   3p1/2 -1/2   1   5      -1.70939993        -5203.697     0.333
   5   3p3/2  1/2  -2   2      -1.66110560          991.973     0.333
   5   3p1/2  1/2   1   2      -1.70940131         5203.839    -0.333
   5   3p3/2  3/2  -2   2      -1.66110422         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972654     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972647      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574243      -180158.159    -0.998
   6   2s1/2  1/2  -1   2     -43.01574515       180158.144     0.998
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2   9     -35.61972140       -30275.966    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972210       -10091.954    -0.333
   6   2p1/2 -1/2   1   5     -36.14001197       -53013.262     0.332
   6   2p3/2  1/2  -2   7     -35.61972280        10092.023     0.333
   6   2p1/2  1/2   1   2     -36.14001128        53013.196    -0.332
   6   2p3/2  3/2  -2   2     -35.61972350        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773537       -25419.123    -1.000
   6   3s1/2  1/2  -1   3      -3.95774228        25419.128     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866233        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866456        -1202.164    -0.333
   6   3p1/2 -1/2   1   5      -2.10025160        -6335.144     0.333
   6   3p3/2  1/2  -2   2      -2.03866680         1202.385     0.333
   6   3p1/2  1/2   1   2      -2.10024936         6334.922    -0.333
   6   3p3/2  3/2  -2   2      -2.03866903         3606.825     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: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299176     -2312162.904    -0.990
   7   1s1/2  1/2  -1   1    -430.22299221      2312162.890     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714788      -209110.822    -0.998
   7   2s1/2  1/2  -1   2     -48.06723605       209110.331     0.998
                                                     -0.491     0.000

   7   2p3/2 -3/2  -2   9     -40.12186606       -35186.948    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188908       -11727.897    -0.333
   7   2p1/2 -1/2   1   5     -40.75551245       -61884.787     0.332
   7   2p3/2  1/2  -2   3     -40.12191211        11730.041     0.333
   7   2p1/2  1/2   1   3     -40.75548993        61882.727    -0.331
   7   2p3/2  3/2  -2   2     -40.12193513        35186.865     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491463       -29955.145    -1.000
   7   3s1/2  1/2  -1   3      -4.50512132        29955.358     1.000
                                                      0.213    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711269        -4288.547    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717953        -1426.380    -0.336
   7   3p1/2 -1/2   1   5      -2.47404592        -7572.512     0.335
   7   3p3/2  1/2  -2   3      -2.39724649         1432.692     0.331
   7   3p1/2  1/2   1   3      -2.47397866         7566.152    -0.331
   7   3p3/2  3/2  -2   3      -2.39731356         4288.595     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.291
                                      (S)            -0.292
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539320
                  INT       -0.0362539320     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009714
                  INT       -0.0000009714     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001853
                  INT        0.0000001853     RAT   1.0000000004
 IT   2  charge   DNS       -0.0037341956
                  INT       -0.0037341956     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000533094
                  INT       -0.0000533094     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000472
                  INT       -0.0000000472     RAT   0.9999999992
 IT   3  charge   DNS        0.0111533743
                  INT        0.0111533743     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000663006
                  INT       -0.0000663006     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011039
                  INT        0.0000011039     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437629
                  INT        0.0115437629     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000500936
                  INT       -0.0000500936     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000228
                  INT       -0.0000000228     RAT   1.0000000005
 IT   5  charge   DNS       -0.0637696019
                  INT       -0.0637696019     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000121238
                  INT       -0.0000121238     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005271
                  INT       -0.0000005271     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339268
                  INT       -0.0686339268     RAT   1.0000000000
 IT   6  spin     DNS        0.0000015196
                  INT        0.0000015196     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000027607
                  INT       -0.0000027607     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117756
                  INT       -0.0620117756     RAT   1.0000000000
 IT   7  spin     DNS        0.0000939121
                  INT        0.0000939121     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000130795
                  INT       -0.0000130795     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199998235
 <SCF>:     TOTDOSEF    25.4203113820  TOTDOSEFX   25.4203113820

 <CHRDNS>:  TOTNOS       9.0199998235  DQ          -0.0000001765
 <CHRDNS>:  TOTDOS      25.4203113820  TOTDOSX     25.4203113820


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000018 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70186467


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0019   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0108  -0.0003   0.00078 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0101  -0.0003   0.00078 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111151 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0009  -0.0006   0.00019  0.00001     0.00 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0007   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0045  -0.0008   0.00000  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0054  -0.0009  -0.00000  0.00001    -0.07 v+c    0.00
 E_band         3.50639199 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0055  -0.0000  -0.00027 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0063  -0.0001  -0.00028 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751912 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0098   0.0002  -0.00033 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0106   0.0001  -0.00034 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728395 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.29
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0227   0.0030   0.00098 -0.00006    -0.03 cor   -0.29
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0235   0.0031   0.00097 -0.00006     0.13 v+c   -0.16
 E_band         3.44094170 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219738 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786862715652     
 <SCF>:   QEL    21.894005905716380     
 <SCF>:   QEL    22.983931813769072     
 <SCF>:   QEL    24.059624267613508     
 <SCF>:   QEL    21.944835345695637     
 <SCF>:   QEL    23.034457168662840     
 <SCF>:   QEL    24.114502303332394     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.0580D-06     B =  3.0281D-06
     rms-error for type  2:  V =  2.3703D-06     B =  1.9854D-06
     rms-error for type  3:  V =  1.4298D-06     B =  9.5358D-06
     rms-error for type  4:  V =  8.7968D-07     B =  1.1327D-05
     rms-error for type  5:  V =  2.9859D-07     B =  8.6224D-06
     rms-error for type  6:  V =  3.5004D-07     B =  9.1634D-06
     rms-error for type  7:  V =  1.5113D-06     B =  1.6679D-05
     iter. 138     average:  V =  2.3703D-06     B =  1.6679D-05

     execution time for last iteration        13.242 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 138 ERR 0.237E-05 0.167E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613082     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584674     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202333     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047984     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648098      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648075       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092444       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092421        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165662        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165652        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397493        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165643         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397502         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165634         3543.492     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    -355.61308204     -1761355.938    -0.992
   2   1s1/2  1/2  -1   1    -355.61308189      1761355.939     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322837      -154130.395    -0.999
   2   2s1/2  1/2  -1   2     -38.12322274       154130.425     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612814       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612664        -8615.614    -0.333
   2   2p1/2 -1/2   1   5     -31.67912865       -45068.279     0.332
   2   2p3/2  1/2  -2   3     -31.25612513         8615.460     0.333
   2   2p1/2  1/2   1   2     -31.67913013        45068.428    -0.332
   2   2p3/2  3/2  -2   2     -31.25612363        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140749       -21216.328    -1.000
   2   3s1/2  1/2  -1   3      -3.36139080        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976275        -2965.142    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975723         -988.667    -0.333
   2   3p1/2 -1/2   1   5      -1.67782119        -5184.757     0.333
   2   3p3/2  1/2  -2   3      -1.62975171          988.094     0.334
   2   3p1/2  1/2   1   3      -1.67782672         5185.332    -0.333
   2   3p3/2  3/2  -2   3      -1.62974618         2965.141     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:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534640     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534620      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060032      -180158.078    -0.998
   3   2s1/2  1/2  -1   2     -42.98058598       180158.156     0.998
                                                      0.078    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467922       -30276.143    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467545       -10092.234    -0.333
   3   2p1/2 -1/2   1   5     -36.10496495       -53013.391     0.332
   3   2p3/2  1/2  -2   2     -35.58467167        10091.866     0.333
   3   2p1/2  1/2   1   2     -36.10496865        53013.746    -0.332
   3   2p3/2  3/2  -2   2     -35.58466789        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792340       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788600        25384.330     1.000
                                                     -0.023     0.000

   3   3p3/2 -3/2  -2  14      -2.01054044        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052822        -1200.036    -0.333
   3   3p1/2 -1/2   1   5      -2.07192480        -6319.933     0.333
   3   3p3/2  1/2  -2   3      -2.01051600         1198.829     0.334
   3   3p1/2  1/2   1   3      -2.07193705         6321.146    -0.334
   3   3p3/2  3/2  -2   3      -2.01050379         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.057
                                      (S)             0.057
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233272     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233244      2312158.833     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799479      -209108.642    -0.998
   4   2s1/2  1/2  -1   2     -48.04797250       209108.765     0.998
                                                      0.123    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259473       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258889       -11729.076    -0.333
   4   2p1/2 -1/2   1   5     -40.73617333       -61882.625     0.332
   4   2p3/2  1/2  -2   2     -40.10258304        11728.532     0.333
   4   2p1/2  1/2   1   2     -40.73617904        61883.147    -0.332
   4   2p3/2  3/2  -2   2     -40.10257720        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773944       -29938.291    -1.000
   4   3s1/2  1/2  -1   3      -4.48768692        29938.240     1.000
                                                     -0.052     0.000

   4   3p3/2 -3/2  -2  13      -2.38083775        -4283.975    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082070        -1428.794    -0.333
   4   3p1/2 -1/2   1   5      -2.45750053        -7560.772     0.332
   4   3p3/2  1/2  -2   3      -2.38080366         1427.187     0.334
   4   3p1/2  1/2   1   3      -2.45751765         7562.390    -0.334
   4   3p3/2  3/2  -2   3      -2.38078662         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.075
                                      (S)             0.075
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000007

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220137     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220127      1761353.445     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530471      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16530344       154128.537     0.999
                                                      0.007    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789229       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789194        -8615.279    -0.333
   5   2p1/2 -1/2   1   5     -31.72087877       -45066.866     0.332
   5   2p3/2  1/2  -2   7     -31.29789159         8615.244     0.333
   5   2p1/2  1/2   1   2     -31.72087911        45066.900    -0.332
   5   2p3/2  3/2  -2   2     -31.29789124        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524622       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524235        21263.480     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110826        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110695         -992.113    -0.333
   5   3p1/2 -1/2   1   5      -1.70939998        -5203.701     0.333
   5   3p3/2  1/2  -2   2      -1.66110565          991.977     0.333
   5   3p1/2  1/2   1   2      -1.70940129         5203.836    -0.333
   5   3p3/2  3/2  -2   2      -1.66110434         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972657     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972650      2023733.739     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574252      -180158.159    -0.998
   6   2s1/2  1/2  -1   2     -43.01574513       180158.144     0.998
                                                     -0.015     0.000

   6   2p3/2 -3/2  -2   9     -35.61972147       -30275.966    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972215       -10091.956    -0.333
   6   2p1/2 -1/2   1   5     -36.14001199       -53013.260     0.332
   6   2p3/2  1/2  -2   7     -35.61972282        10092.021     0.333
   6   2p1/2  1/2   1   2     -36.14001133        53013.197    -0.332
   6   2p3/2  3/2  -2   2     -35.61972349        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773552       -25419.123    -1.000
   6   3s1/2  1/2  -1   3      -3.95774215        25419.128     1.000
                                                      0.005    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866248        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866462        -1202.169    -0.333
   6   3p1/2 -1/2   1   5      -2.10025157        -6335.140     0.333
   6   3p3/2  1/2  -2   2      -2.03866676         1202.380     0.333
   6   3p1/2  1/2   1   2      -2.10024942         6334.927    -0.333
   6   3p3/2  3/2  -2   2      -2.03866890         3606.825     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: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299132     -2312162.904    -0.990
   7   1s1/2  1/2  -1   1    -430.22299178      2312162.889     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06714771      -209110.822    -0.998
   7   2s1/2  1/2  -1   2     -48.06723601       209110.330     0.998
                                                     -0.491     0.000

   7   2p3/2 -3/2  -2   9     -40.12186586       -35186.948    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188892       -11727.895    -0.333
   7   2p1/2 -1/2   1   5     -40.75551232       -61884.788     0.332
   7   2p3/2  1/2  -2   3     -40.12191198        11730.043     0.333
   7   2p1/2  1/2   1   3     -40.75548977        61882.725    -0.331
   7   2p3/2  3/2  -2   2     -40.12193505        35186.865     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491449       -29955.145    -1.000
   7   3s1/2  1/2  -1   3      -4.50512149        29955.358     1.000
                                                      0.213    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711254        -4288.547    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717949        -1426.375    -0.336
   7   3p1/2 -1/2   1   5      -2.47404599        -7572.517     0.335
   7   3p3/2  1/2  -2   3      -2.39724655         1432.697     0.331
   7   3p1/2  1/2   1   3      -2.47397862         7566.147    -0.331
   7   3p3/2  3/2  -2   3      -2.39731373         4288.595     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.291
                                      (S)            -0.292
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539382
                  INT       -0.0362539382     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009708
                  INT       -0.0000009708     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001854
                  INT        0.0000001854     RAT   1.0000000001
 IT   2  charge   DNS       -0.0037341840
                  INT       -0.0037341840     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000533565
                  INT       -0.0000533565     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000469
                  INT       -0.0000000469     RAT   1.0000000002
 IT   3  charge   DNS        0.0111533565
                  INT        0.0111533565     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000663801
                  INT       -0.0000663801     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011063
                  INT        0.0000011063     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437344
                  INT        0.0115437344     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000501425
                  INT       -0.0000501425     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000226
                  INT       -0.0000000226     RAT   1.0000000006
 IT   5  charge   DNS       -0.0637696219
                  INT       -0.0637696219     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000121240
                  INT       -0.0000121240     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005284
                  INT       -0.0000005284     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339539
                  INT       -0.0686339539     RAT   1.0000000000
 IT   6  spin     DNS        0.0000015149
                  INT        0.0000015149     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000027584
                  INT       -0.0000027584     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118026
                  INT       -0.0620118026     RAT   1.0000000000
 IT   7  spin     DNS        0.0000940801
                  INT        0.0000940801     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000130965
                  INT       -0.0000130965     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200001726
 <SCF>:     TOTDOSEF    25.4203102503  TOTDOSEFX   25.4203102503

 <CHRDNS>:  TOTNOS       9.0200001726  DQ           0.0000001726
 <CHRDNS>:  TOTDOS      25.4203102503  TOTDOSX     25.4203102503


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000017 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0019   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0108  -0.0003   0.00078 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0101  -0.0003   0.00078 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111158 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0009  -0.0006   0.00019  0.00001     0.00 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0007   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500343 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0046  -0.0008   0.00000  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0054  -0.0009  -0.00000  0.00001    -0.07 v+c    0.00
 E_band         3.50639197 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0055  -0.0000  -0.00027 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0063  -0.0001  -0.00028 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751910 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0098   0.0002  -0.00033 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0106   0.0001  -0.00034 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728388 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.29
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0227   0.0031   0.00098 -0.00006    -0.03 cor   -0.29
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0235   0.0031   0.00097 -0.00006     0.13 v+c   -0.16
 E_band         3.44094162 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219732 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786881312944     
 <SCF>:   QEL    21.894006064469487     
 <SCF>:   QEL    22.983931921392667     
 <SCF>:   QEL    24.059624284962808     
 <SCF>:   QEL    21.944835343021680     
 <SCF>:   QEL    23.034457118906076     
 <SCF>:   QEL    24.114502204756526     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.0545D-06     B =  2.9548D-06
     rms-error for type  2:  V =  8.1029D-07     B =  1.9178D-06
     rms-error for type  3:  V =  5.7396D-07     B =  9.4896D-06
     rms-error for type  4:  V =  6.8282D-07     B =  1.1328D-05
     rms-error for type  5:  V =  5.7151D-07     B =  7.9982D-06
     rms-error for type  6:  V =  3.2748D-07     B =  9.4912D-06
     rms-error for type  7:  V =  4.7314D-07     B =  1.6755D-05
     iter. 139     average:  V =  1.0545D-06     B =  1.6755D-05

     execution time for last iteration        13.248 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 139 ERR 0.105E-05 0.168E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613082     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202333     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047984     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648097      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648074       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092448       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092425        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165665        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165656        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397496        -6004.534     0.333
   1   2p3/2  1/2  -2   2      -3.96165647         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397506         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165637         3543.492     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    -355.61308191     -1761355.938    -0.992
   2   1s1/2  1/2  -1   1    -355.61308176      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322833      -154130.395    -0.999
   2   2s1/2  1/2  -1   2     -38.12322265       154130.425     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612809       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612657        -8615.615    -0.333
   2   2p1/2 -1/2   1   5     -31.67912857       -45068.279     0.332
   2   2p3/2  1/2  -2   3     -31.25612506         8615.459     0.333
   2   2p1/2  1/2   1   2     -31.67913006        45068.429    -0.332
   2   2p3/2  3/2  -2   2     -31.25612354        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140755       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139074        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976281        -2965.142    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975725         -988.669    -0.333
   2   3p1/2 -1/2   1   5      -1.67782117        -5184.755     0.333
   2   3p3/2  1/2  -2   3      -1.62975169          988.092     0.334
   2   3p1/2  1/2   1   3      -1.67782674         5185.334    -0.333
   2   3p3/2  3/2  -2   3      -1.62974613         2965.141     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:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534628     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534609      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060036      -180158.078    -0.998
   3   2s1/2  1/2  -1   2     -42.98058583       180158.157     0.998
                                                      0.079    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467924       -30276.143    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467541       -10092.236    -0.333
   3   2p1/2 -1/2   1   5     -36.10496486       -53013.389     0.332
   3   2p3/2  1/2  -2   2     -35.58467158        10091.863     0.333
   3   2p1/2  1/2   1   2     -36.10496861        53013.749    -0.332
   3   2p3/2  3/2  -2   2     -35.58466775        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792365       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788576        25384.329     1.000
                                                     -0.024     0.000

   3   3p3/2 -3/2  -2  14      -2.01054068        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052830        -1200.044    -0.333
   3   3p1/2 -1/2   1   5      -2.07192472        -6319.925     0.333
   3   3p3/2  1/2  -2   3      -2.01051592         1198.821     0.334
   3   3p1/2  1/2   1   3      -2.07193713         6321.154    -0.334
   3   3p3/2  3/2  -2   3      -2.01050354         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.058
                                      (S)             0.058
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000012

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233264     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233236      2312158.833     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799491      -209108.641    -0.998
   4   2s1/2  1/2  -1   2     -48.04797226       209108.766     0.998
                                                      0.125    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259480       -35186.403    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258887       -11729.081    -0.333
   4   2p1/2 -1/2   1   5     -40.73617322       -61882.620     0.332
   4   2p3/2  1/2  -2   2     -40.10258293        11728.528     0.333
   4   2p1/2  1/2   1   2     -40.73617902        61883.152    -0.332
   4   2p3/2  3/2  -2   2     -40.10257700        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773986       -29938.292    -1.000
   4   3s1/2  1/2  -1   3      -4.48768650        29938.239     1.000
                                                     -0.053     0.000

   4   3p3/2 -3/2  -2  13      -2.38083816        -4283.976    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082084        -1428.807    -0.333
   4   3p1/2 -1/2   1   5      -2.45750039        -7560.759     0.332
   4   3p3/2  1/2  -2   3      -2.38080353         1427.174     0.334
   4   3p1/2  1/2   1   3      -2.45751778         7562.403    -0.334
   4   3p3/2  3/2  -2   3      -2.38078622         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.076
                                      (S)             0.077
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220149     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220138      1761353.445     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530472      -154128.531    -0.999
   5   2s1/2  1/2  -1   2     -38.16530351       154128.537     0.999
                                                      0.006    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789232       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789198        -8615.279    -0.333
   5   2p1/2 -1/2   1   5     -31.72087883       -45066.867     0.332
   5   2p3/2  1/2  -2   7     -31.29789165         8615.245     0.333
   5   2p1/2  1/2   1   2     -31.72087916        45066.900    -0.332
   5   2p3/2  3/2  -2   2     -31.29789132        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524614       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524244        21263.480     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110819        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110693         -992.110    -0.333
   5   3p1/2 -1/2   1   5      -1.70940002        -5203.703     0.333
   5   3p3/2  1/2  -2   2      -1.66110568          991.980     0.333
   5   3p1/2  1/2   1   2      -1.70940127         5203.833    -0.333
   5   3p3/2  3/2  -2   2      -1.66110443         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972667     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972660      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574242      -180158.160    -0.998
   6   2s1/2  1/2  -1   2     -43.01574529       180158.144     0.998
                                                     -0.016     0.000

   6   2p3/2 -3/2  -2   9     -35.61972141       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972215       -10091.952    -0.333
   6   2p1/2 -1/2   1   5     -36.14001207       -53013.264     0.332
   6   2p3/2  1/2  -2   6     -35.61972289        10092.025     0.333
   6   2p1/2  1/2   1   2     -36.14001134        53013.194    -0.332
   6   2p3/2  3/2  -2   2     -35.61972364        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773517       -25419.123    -1.000
   6   3s1/2  1/2  -1   3      -3.95774251        25419.128     1.000
                                                      0.006    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866214        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866451        -1202.158    -0.333
   6   3p1/2 -1/2   1   5      -2.10025169        -6335.151     0.333
   6   3p3/2  1/2  -2   3      -2.03866688         1202.392     0.333
   6   3p1/2  1/2   1   3      -2.10024931         6334.916    -0.333
   6   3p3/2  3/2  -2   3      -2.03866925         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.010
                                      (S)            -0.011
  *********************************************************


          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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299141     -2312162.904    -0.990
   7   1s1/2  1/2  -1   1    -430.22299187      2312162.889     0.990
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -48.06714749      -209110.823    -0.998
   7   2s1/2  1/2  -1   2     -48.06723631       209110.329     0.998
                                                     -0.494     0.000

   7   2p3/2 -3/2  -2   9     -40.12186571       -35186.948    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188890       -11727.889    -0.333
   7   2p1/2 -1/2   1   5     -40.75551244       -61884.794     0.332
   7   2p3/2  1/2  -2   3     -40.12191210        11730.049     0.333
   7   2p1/2  1/2   1   3     -40.75548975        61882.719    -0.331
   7   2p3/2  3/2  -2   2     -40.12193529        35186.864     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491389       -29955.144    -1.000
   7   3s1/2  1/2  -1   3      -4.50512209        29955.359     1.000
                                                      0.215    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711197        -4288.546    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717930        -1426.357    -0.336
   7   3p1/2 -1/2   1   5      -2.47404619        -7572.536     0.335
   7   3p3/2  1/2  -2   3      -2.39724675         1432.715     0.331
   7   3p1/2  1/2   1   3      -2.47397843         7566.129    -0.331
   7   3p3/2  3/2  -2   3      -2.39731431         4288.595     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.293
                                      (S)            -0.294
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000019


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539362
                  INT       -0.0362539362     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009838
                  INT       -0.0000009838     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001870
                  INT        0.0000001870     RAT   0.9999999997
 IT   2  charge   DNS       -0.0037341839
                  INT       -0.0037341839     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000537514
                  INT       -0.0000537514     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000467
                  INT       -0.0000000467     RAT   0.9999999998
 IT   3  charge   DNS        0.0111533633
                  INT        0.0111533633     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000669562
                  INT       -0.0000669562     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011168
                  INT        0.0000011168     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437437
                  INT        0.0115437437     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000505653
                  INT       -0.0000505653     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000260
                  INT       -0.0000000260     RAT   0.9999999995
 IT   5  charge   DNS       -0.0637696162
                  INT       -0.0637696162     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000122243
                  INT       -0.0000122243     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005300
                  INT       -0.0000005300     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339459
                  INT       -0.0686339459     RAT   1.0000000000
 IT   6  spin     DNS        0.0000016015
                  INT        0.0000016015     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000027890
                  INT       -0.0000027890     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117937
                  INT       -0.0620117937     RAT   1.0000000000
 IT   7  spin     DNS        0.0000947505
                  INT        0.0000947505     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000131878
                  INT       -0.0000131878     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000804
 <SCF>:     TOTDOSEF    25.4203104464  TOTDOSEFX   25.4203104464

 <CHRDNS>:  TOTNOS       9.0200000804  DQ           0.0000000804
 <CHRDNS>:  TOTDOS      25.4203104464  TOTDOSX     25.4203104464


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000008 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0019   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0109  -0.0003   0.00079 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0102  -0.0003   0.00078 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0009  -0.0007   0.00019  0.00001     0.00 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0007   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500342 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0046  -0.0008  -0.00000  0.00001     0.01 cor    0.08
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0054  -0.0009  -0.00000  0.00001    -0.07 v+c    0.00
 E_band         3.50639196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0056  -0.0000  -0.00027 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0063  -0.0001  -0.00028 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751907 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0099   0.0002  -0.00033 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0107   0.0001  -0.00035 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728386 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.16 s     -0.29
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0229   0.0031   0.00098 -0.00006    -0.03 cor   -0.29
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0237   0.0031   0.00097 -0.00006     0.13 v+c   -0.16
 E_band         3.44094160 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219729 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786907065267     
 <SCF>:   QEL    21.894006096882975     
 <SCF>:   QEL    22.983931928963095     
 <SCF>:   QEL    24.059624295735816     
 <SCF>:   QEL    21.944835314380551     
 <SCF>:   QEL    23.034457112722595     
 <SCF>:   QEL    24.114502192849674     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  8.7157D-07     B =  2.8627D-06
     rms-error for type  2:  V =  5.3224D-07     B =  1.8339D-06
     rms-error for type  3:  V =  5.5890D-07     B =  9.4597D-06
     rms-error for type  4:  V =  6.0109D-07     B =  1.1270D-05
     rms-error for type  5:  V =  3.8329D-07     B =  7.5039D-06
     rms-error for type  6:  V =  2.2529D-07     B =  8.9973D-06
     rms-error for type  7:  V =  5.1314D-07     B =  1.7111D-05
     iter. 140     average:  V =  8.7157D-07     B =  1.7111D-05

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 140 ERR 0.872E-06 0.171E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202332     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648095      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648071       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092465       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092440        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165681        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165671        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397511        -6004.534     0.333
   1   2p3/2  1/2  -2   2      -3.96165661         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397521         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165651         3543.492     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    -355.61308136     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308122      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322815      -154130.394    -0.999
   2   2s1/2  1/2  -1   2     -38.12322230       154130.425     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612785       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612629        -8615.617    -0.333
   2   2p1/2 -1/2   1   5     -31.67912825       -45068.276     0.332
   2   2p3/2  1/2  -2   3     -31.25612473         8615.457     0.333
   2   2p1/2  1/2   1   2     -31.67912978        45068.431    -0.332
   2   2p3/2  3/2  -2   2     -31.25612317        25846.613     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140779       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139048        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976305        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975733         -988.678    -0.333
   2   3p1/2 -1/2   1   5      -1.67782109        -5184.747     0.333
   2   3p3/2  1/2  -2   3      -1.62975161          988.083     0.334
   2   3p1/2  1/2   1   3      -1.67782681         5185.342    -0.333
   2   3p3/2  3/2  -2   3      -1.62974589         2965.141     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:  0.00000015

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534582     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534562      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060055      -180158.075    -0.998
   3   2s1/2  1/2  -1   2     -42.98058519       180158.159     0.998
                                                      0.084    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467931       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467526       -10092.247    -0.333
   3   2p1/2 -1/2   1   5     -36.10496450       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.58467121        10091.852     0.333
   3   2p1/2  1/2   1   2     -36.10496846        53013.759    -0.332
   3   2p3/2  3/2  -2   2     -35.58466717        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792473       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788467        25384.328     1.000
                                                     -0.025     0.000

   3   3p3/2 -3/2  -2  14      -2.01054174        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052865        -1200.079    -0.333
   3   3p1/2 -1/2   1   5      -2.07192437        -6319.890     0.332
   3   3p3/2  1/2  -2   3      -2.01051557         1198.786     0.334
   3   3p1/2  1/2   1   3      -2.07193749         6321.188    -0.334
   3   3p3/2  3/2  -2   3      -2.01050249         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233234     -2312158.828    -0.990
   4   1s1/2  1/2  -1   1    -430.20233204      2312158.833     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799543      -209108.636    -0.998
   4   2s1/2  1/2  -1   2     -48.04797124       209108.770     0.998
                                                      0.134    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259514       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258880       -11729.100    -0.333
   4   2p1/2 -1/2   1   5     -40.73617275       -61882.602     0.332
   4   2p3/2  1/2  -2   2     -40.10258246        11728.509     0.333
   4   2p1/2  1/2   1   2     -40.73617895        61883.170    -0.332
   4   2p3/2  3/2  -2   2     -40.10257613        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48774169       -29938.293    -1.000
   4   3s1/2  1/2  -1   3      -4.48768469        29938.237     1.000
                                                     -0.056     0.000

   4   3p3/2 -3/2  -2  13      -2.38083994        -4283.976    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082144        -1428.863    -0.333
   4   3p1/2 -1/2   1   5      -2.45749981        -7560.703     0.332
   4   3p3/2  1/2  -2   3      -2.38080295         1427.119     0.334
   4   3p1/2  1/2   1   3      -2.45751839         7562.459    -0.334
   4   3p3/2  3/2  -2   3      -2.38078446         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.082
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220198     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220186      1761353.445     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530478      -154128.532    -0.999
   5   2s1/2  1/2  -1   2     -38.16530383       154128.537     0.999
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789243       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789216        -8615.275    -0.333
   5   2p1/2 -1/2   1   5     -31.72087908       -45066.870     0.332
   5   2p3/2  1/2  -2   7     -31.29789190         8615.248     0.333
   5   2p1/2  1/2   1   2     -31.72087934        45066.897    -0.332
   5   2p3/2  3/2  -2   1     -31.29789163        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524579       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524287        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110784        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110684         -992.097    -0.333
   5   3p1/2 -1/2   1   5      -1.70940018        -5203.717     0.333
   5   3p3/2  1/2  -2   2      -1.66110584          991.993     0.333
   5   3p1/2  1/2   1   2      -1.70940118         5203.820    -0.333
   5   3p3/2  3/2  -2   2      -1.66110485         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.006
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972711     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972703      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574200      -180158.163    -0.998
   6   2s1/2  1/2  -1   2     -43.01574597       180158.141     0.998
                                                     -0.022     0.000

   6   2p3/2 -3/2  -2   9     -35.61972114       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972217       -10091.938    -0.333
   6   2p1/2 -1/2   1   5     -36.14001237       -53013.277     0.332
   6   2p3/2  1/2  -2   6     -35.61972320        10092.039     0.333
   6   2p1/2  1/2   1   2     -36.14001137        53013.181    -0.332
   6   2p3/2  3/2  -2   2     -35.61972423        30275.963     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773379       -25419.122    -1.000
   6   3s1/2  1/2  -1   3      -3.95774395        25419.129     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866079        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866408        -1202.112    -0.333
   6   3p1/2 -1/2   1   5      -2.10025218        -6335.197     0.333
   6   3p3/2  1/2  -2   3      -2.03866737         1202.437     0.333
   6   3p1/2  1/2   1   3      -2.10024888         6334.870    -0.333
   6   3p3/2  3/2  -2   3      -2.03867066         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299180     -2312162.905    -0.990
   7   1s1/2  1/2  -1   1    -430.22299228      2312162.890     0.990
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -48.06714652      -209110.830    -0.998
   7   2s1/2  1/2  -1   3     -48.06723760       209110.323     0.998
                                                     -0.507     0.000

   7   2p3/2 -3/2  -2   9     -40.12186501       -35186.949    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188879       -11727.862    -0.333
   7   2p1/2 -1/2   1   5     -40.75551291       -61884.820     0.332
   7   2p3/2  1/2  -2   3     -40.12191258        11730.076     0.333
   7   2p1/2  1/2   1   3     -40.75548966        61882.693    -0.331
   7   2p3/2  3/2  -2   2     -40.12193636        35186.863     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491129       -29955.142    -1.000
   7   3s1/2  1/2  -1   3      -4.50512475        29955.362     1.000
                                                      0.220    -0.000

   7   3p3/2 -3/2  -2  14      -2.39710943        -4288.546    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717846        -1426.277    -0.336
   7   3p1/2 -1/2   1   5      -2.47404707        -7572.616     0.335
   7   3p3/2  1/2  -2   3      -2.39724762         1432.796     0.331
   7   3p1/2  1/2   1   3      -2.47397760         7566.047    -0.331
   7   3p3/2  3/2  -2   3      -2.39731689         4288.596     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.300
                                      (S)            -0.302
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539402
                  INT       -0.0362539402     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010379
                  INT       -0.0000010379     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001934
                  INT        0.0000001934     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037341744
                  INT       -0.0037341744     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000554560
                  INT       -0.0000554560     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000456
                  INT       -0.0000000456     RAT   0.9999999997
 IT   3  charge   DNS        0.0111533544
                  INT        0.0111533544     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000694417
                  INT       -0.0000694417     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011624
                  INT        0.0000011624     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437255
                  INT        0.0115437255     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000523833
                  INT       -0.0000523833     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000400
                  INT       -0.0000000400     RAT   0.9999999987
 IT   5  charge   DNS       -0.0637696298
                  INT       -0.0637696298     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000126490
                  INT       -0.0000126490     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005374
                  INT       -0.0000005374     RAT   1.0000000001
 IT   6  charge   DNS       -0.0686339627
                  INT       -0.0686339627     RAT   1.0000000000
 IT   6  spin     DNS        0.0000019661
                  INT        0.0000019661     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000029173
                  INT       -0.0000029173     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118029
                  INT       -0.0620118029     RAT   1.0000000000
 IT   7  spin     DNS        0.0000976927
                  INT        0.0000976927     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000135849
                  INT       -0.0000135849     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200003347
 <SCF>:     TOTDOSEF    25.4203091418  TOTDOSEFX   25.4203091418

 <CHRDNS>:  TOTNOS       9.0200003347  DQ           0.0000003347
 <CHRDNS>:  TOTDOS      25.4203091418  TOTDOSX     25.4203091418


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000033 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70186465


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0010   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0020   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0114  -0.0003   0.00082 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0107  -0.0003   0.00081 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0007   0.00019  0.00001     0.01 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0007   0.00019  0.00001    -0.07 v+c   -0.01
 E_band         2.88500341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0048  -0.0009  -0.00001  0.00001     0.01 cor    0.08
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0056  -0.0009  -0.00001  0.00001    -0.08 v+c    0.01
 E_band         3.50639193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0058  -0.0000  -0.00028 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0066  -0.0001  -0.00029 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0104   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0112   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.78728375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.30
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0236   0.0032   0.00100 -0.00006    -0.04 cor   -0.30
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0245   0.0032   0.00099 -0.00006     0.13 v+c   -0.17
 E_band         3.44094145 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0004           -0.00001
 E_band         4.88219717 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787000213350     
 <SCF>:   QEL    21.894006181539950     
 <SCF>:   QEL    22.983932018303818     
 <SCF>:   QEL    24.059624372528468     
 <SCF>:   QEL    21.944835229991089     
 <SCF>:   QEL    23.034457037230926     
 <SCF>:   QEL    24.114502082733477     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  3.6640D-07     B =  2.4423D-06
     rms-error for type  2:  V =  1.1510D-07     B =  1.6254D-06
     rms-error for type  3:  V =  1.4491D-07     B =  9.3281D-06
     rms-error for type  4:  V =  2.3387D-07     B =  1.1033D-05
     rms-error for type  5:  V =  1.3182D-07     B =  5.1511D-06
     rms-error for type  6:  V =  8.5972D-08     B =  7.1005D-06
     rms-error for type  7:  V =  1.0884D-07     B =  1.8657D-05
     iter. 141     average:  V =  3.6640D-07     B =  1.8657D-05

     execution time for last iteration        13.234 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 141 ERR 0.366E-06 0.187E-04 EF  0.70186 -0.00000 D  25.420 M   0.0004  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202332     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648094      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648070       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092467       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092442        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165683        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165673        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397513        -6004.534     0.333
   1   2p3/2  1/2  -2   2      -3.96165663         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397523         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165653         3543.492     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    -355.61308125     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308110      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322811      -154130.393    -0.999
   2   2s1/2  1/2  -1   2     -38.12322224       154130.425     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612781       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612624        -8615.617    -0.333
   2   2p1/2 -1/2   1   5     -31.67912819       -45068.276     0.332
   2   2p3/2  1/2  -2   3     -31.25612468         8615.457     0.333
   2   2p1/2  1/2   1   2     -31.67912973        45068.431    -0.332
   2   2p3/2  3/2  -2   2     -31.25612311        25846.613     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140782       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139044        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976308        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975734         -988.679    -0.333
   2   3p1/2 -1/2   1   5      -1.67782107        -5184.745     0.333
   2   3p3/2  1/2  -2   3      -1.62975159          988.082     0.334
   2   3p1/2  1/2   1   3      -1.67782682         5185.343    -0.333
   2   3p3/2  3/2  -2   3      -1.62974585         2965.141     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:  0.00000015

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534570     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534551      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060057      -180158.074    -0.998
   3   2s1/2  1/2  -1   2     -42.98058508       180158.159     0.998
                                                      0.085    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467931       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467522       -10092.249    -0.333
   3   2p1/2 -1/2   1   5     -36.10496442       -53013.377     0.332
   3   2p3/2  1/2  -2   2     -35.58467114        10091.851     0.333
   3   2p1/2  1/2   1   2     -36.10496842        53013.760    -0.332
   3   2p3/2  3/2  -2   2     -35.58466706        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792489       -25384.354    -1.000
   3   3s1/2  1/2  -1   3      -3.92788451        25384.328     1.000
                                                     -0.025     0.000

   3   3p3/2 -3/2  -2  14      -2.01054190        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052871        -1200.084    -0.333
   3   3p1/2 -1/2   1   5      -2.07192432        -6319.885     0.332
   3   3p3/2  1/2  -2   3      -2.01051552         1198.781     0.334
   3   3p1/2  1/2   1   3      -2.07193754         6321.194    -0.334
   3   3p3/2  3/2  -2   3      -2.01050233         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.062
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233222     -2312158.828    -0.990
   4   1s1/2  1/2  -1   1    -430.20233192      2312158.833     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799549      -209108.635    -0.998
   4   2s1/2  1/2  -1   2     -48.04797106       209108.770     0.998
                                                      0.135    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259517       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258877       -11729.102    -0.333
   4   2p1/2 -1/2   1   5     -40.73617266       -61882.599     0.332
   4   2p3/2  1/2  -2   2     -40.10258237        11728.506     0.333
   4   2p1/2  1/2   1   2     -40.73617892        61883.172    -0.332
   4   2p3/2  3/2  -2   2     -40.10257597        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48774197       -29938.293    -1.000
   4   3s1/2  1/2  -1   3      -4.48768441        29938.236     1.000
                                                     -0.057     0.000

   4   3p3/2 -3/2  -2  13      -2.38084021        -4283.976    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082153        -1428.871    -0.333
   4   3p1/2 -1/2   1   5      -2.45749972        -7560.694     0.332
   4   3p3/2  1/2  -2   3      -2.38080285         1427.110     0.334
   4   3p1/2  1/2   1   3      -2.45751848         7562.468    -0.334
   4   3p3/2  3/2  -2   3      -2.38078419         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (S)             0.082
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220203     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220191      1761353.445     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530478      -154128.533    -0.999
   5   2s1/2  1/2  -1   2     -38.16530387       154128.537     0.999
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789244       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789218        -8615.275    -0.333
   5   2p1/2 -1/2   1   5     -31.72087911       -45066.871     0.332
   5   2p3/2  1/2  -2   7     -31.29789193         8615.249     0.333
   5   2p1/2  1/2   1   2     -31.72087936        45066.896    -0.332
   5   2p3/2  3/2  -2   1     -31.29789167        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524575       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524292        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110779        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110683         -992.095    -0.333
   5   3p1/2 -1/2   1   5      -1.70940020        -5203.718     0.333
   5   3p3/2  1/2  -2   2      -1.66110586          991.995     0.333
   5   3p1/2  1/2   1   2      -1.70940116         5203.818    -0.333
   5   3p3/2  3/2  -2   2      -1.66110490         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972715     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972707      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574194      -180158.164    -0.998
   6   2s1/2  1/2  -1   2     -43.01574607       180158.141     0.998
                                                     -0.023     0.000

   6   2p3/2 -3/2  -2   9     -35.61972110       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972217       -10091.936    -0.333
   6   2p1/2 -1/2   1   5     -36.14001241       -53013.279     0.332
   6   2p3/2  1/2  -2   6     -35.61972324        10092.041     0.333
   6   2p1/2  1/2   1   2     -36.14001136        53013.179    -0.332
   6   2p3/2  3/2  -2   2     -35.61972431        30275.963     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773359       -25419.122    -1.000
   6   3s1/2  1/2  -1   3      -3.95774416        25419.130     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866059        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866401        -1202.106    -0.333
   6   3p1/2 -1/2   1   5      -2.10025225        -6335.203     0.333
   6   3p3/2  1/2  -2   3      -2.03866744         1202.444     0.333
   6   3p1/2  1/2   1   3      -2.10024881         6334.863    -0.333
   6   3p3/2  3/2  -2   3      -2.03867086         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299175     -2312162.905    -0.990
   7   1s1/2  1/2  -1   1    -430.22299222      2312162.890     0.990
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -48.06714632      -209110.831    -0.998
   7   2s1/2  1/2  -1   3     -48.06723776       209110.322     0.998
                                                     -0.509     0.000

   7   2p3/2 -3/2  -2   9     -40.12186484       -35186.949    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188872       -11727.857    -0.333
   7   2p1/2 -1/2   1   5     -40.75551294       -61884.825     0.332
   7   2p3/2  1/2  -2   3     -40.12191260        11730.081     0.333
   7   2p1/2  1/2   1   3     -40.75548959        61882.688    -0.331
   7   2p3/2  3/2  -2   2     -40.12193649        35186.863     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491086       -29955.141    -1.000
   7   3s1/2  1/2  -1   3      -4.50512519        29955.362     1.000
                                                      0.221    -0.000

   7   3p3/2 -3/2  -2  14      -2.39710902        -4288.546    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717832        -1426.264    -0.336
   7   3p1/2 -1/2   1   5      -2.47404722        -7572.629     0.335
   7   3p3/2  1/2  -2   3      -2.39724776         1432.809     0.331
   7   3p1/2  1/2   1   3      -2.47397747         7566.034    -0.331
   7   3p3/2  3/2  -2   3      -2.39731731         4288.596     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.301
                                      (S)            -0.303
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539346
                  INT       -0.0362539346     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010449
                  INT       -0.0000010449     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001945
                  INT        0.0000001945     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037341787
                  INT       -0.0037341787     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000557290
                  INT       -0.0000557290     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000453
                  INT       -0.0000000453     RAT   0.9999999998
 IT   3  charge   DNS        0.0111533727
                  INT        0.0111533727     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000698288
                  INT       -0.0000698288     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011694
                  INT        0.0000011694     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437522
                  INT        0.0115437522     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000526635
                  INT       -0.0000526635     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000422
                  INT       -0.0000000422     RAT   0.9999999990
 IT   5  charge   DNS       -0.0637696127
                  INT       -0.0637696127     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000127121
                  INT       -0.0000127121     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005387
                  INT       -0.0000005387     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339400
                  INT       -0.0686339400     RAT   1.0000000000
 IT   6  spin     DNS        0.0000020250
                  INT        0.0000020250     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000029370
                  INT       -0.0000029370     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117809
                  INT       -0.0620117809     RAT   1.0000000000
 IT   7  spin     DNS        0.0000981705
                  INT        0.0000981705     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000136482
                  INT       -0.0000136482     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000460
 <SCF>:     TOTDOSEF    25.4203099406  TOTDOSEFX   25.4203099406

 <CHRDNS>:  TOTNOS       9.0200000460  DQ           0.0000000460
 <CHRDNS>:  TOTDOS      25.4203099406  TOTDOSX     25.4203099406


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0010   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0020   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0005  -0.0000  -0.00001 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0115  -0.0003   0.00082 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0107  -0.0003   0.00082 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0007   0.00019  0.00001     0.01 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0002  -0.0007   0.00019  0.00001    -0.07 v+c   -0.01
 E_band         2.88500340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0048  -0.0009  -0.00001  0.00001     0.01 cor    0.08
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0057  -0.0009  -0.00001  0.00001    -0.08 v+c    0.01
 E_band         3.50639193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0058  -0.0000  -0.00028 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0066  -0.0001  -0.00030 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0105   0.0002  -0.00035 -0.00001    -0.00 cor   -0.02
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0113   0.0002  -0.00037 -0.00001     0.00 v+c   -0.01
 E_band         2.78728375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.30
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0238   0.0032   0.00101 -0.00006    -0.04 cor   -0.30
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0246   0.0032   0.00100 -0.00006     0.13 v+c   -0.17
 E_band         3.44094144 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0004           -0.00001
 E_band         4.88219715 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787018060834     
 <SCF>:   QEL    21.894006162855963     
 <SCF>:   QEL    22.983932010994888     
 <SCF>:   QEL    24.059624383517509     
 <SCF>:   QEL    21.944835212188138     
 <SCF>:   QEL    23.034457036521300     
 <SCF>:   QEL    24.114502075842477     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.2057D-07     B =  2.3933D-06
     rms-error for type  2:  V =  2.6725D-07     B =  1.6304D-06
     rms-error for type  3:  V =  2.0234D-07     B =  9.3064D-06
     rms-error for type  4:  V =  1.9479D-07     B =  1.0994D-05
     rms-error for type  5:  V =  3.8294D-08     B =  4.8815D-06
     rms-error for type  6:  V =  4.4945D-08     B =  6.8450D-06
     rms-error for type  7:  V =  1.3579D-07     B =  1.8877D-05
     iter. 142     average:  V =  2.6725D-07     B =  1.8877D-05

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 142 ERR 0.267E-06 0.189E-04 EF  0.70186 -0.00000 D  25.420 M   0.0004  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202332     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648095      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648071       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092467       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092442        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165683        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165673        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397513        -6004.534     0.333
   1   2p3/2  1/2  -2   2      -3.96165663         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397523         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165653         3543.492     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    -355.61308131     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308117      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322813      -154130.394    -0.999
   2   2s1/2  1/2  -1   2     -38.12322226       154130.425     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612783       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612627        -8615.617    -0.333
   2   2p1/2 -1/2   1   5     -31.67912822       -45068.276     0.332
   2   2p3/2  1/2  -2   3     -31.25612470         8615.457     0.333
   2   2p1/2  1/2   1   2     -31.67912975        45068.431    -0.332
   2   2p3/2  3/2  -2   2     -31.25612314        25846.613     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140780       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139046        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976306        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975733         -988.678    -0.333
   2   3p1/2 -1/2   1   5      -1.67782108        -5184.746     0.333
   2   3p3/2  1/2  -2   3      -1.62975160          988.083     0.334
   2   3p1/2  1/2   1   3      -1.67782682         5185.342    -0.333
   2   3p3/2  3/2  -2   3      -1.62974586         2965.141     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:  0.00000015

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534578     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534558      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060056      -180158.074    -0.998
   3   2s1/2  1/2  -1   2     -42.98058513       180158.159     0.998
                                                      0.084    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467931       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467525       -10092.248    -0.333
   3   2p1/2 -1/2   1   5     -36.10496446       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.58467118        10091.852     0.333
   3   2p1/2  1/2   1   2     -36.10496844        53013.760    -0.332
   3   2p3/2  3/2  -2   2     -35.58466712        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792481       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788459        25384.328     1.000
                                                     -0.025     0.000

   3   3p3/2 -3/2  -2  14      -2.01054182        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052868        -1200.081    -0.333
   3   3p1/2 -1/2   1   5      -2.07192434        -6319.887     0.332
   3   3p3/2  1/2  -2   3      -2.01051554         1198.784     0.334
   3   3p1/2  1/2   1   3      -2.07193752         6321.191    -0.334
   3   3p3/2  3/2  -2   3      -2.01050241         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233231     -2312158.828    -0.990
   4   1s1/2  1/2  -1   1    -430.20233202      2312158.833     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799546      -209108.636    -0.998
   4   2s1/2  1/2  -1   2     -48.04797115       209108.770     0.998
                                                      0.134    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259516       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258880       -11729.101    -0.333
   4   2p1/2 -1/2   1   5     -40.73617272       -61882.601     0.332
   4   2p3/2  1/2  -2   2     -40.10258243        11728.508     0.333
   4   2p1/2  1/2   1   2     -40.73617895        61883.171    -0.332
   4   2p3/2  3/2  -2   2     -40.10257606        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48774183       -29938.293    -1.000
   4   3s1/2  1/2  -1   3      -4.48768455        29938.237     1.000
                                                     -0.057     0.000

   4   3p3/2 -3/2  -2  13      -2.38084008        -4283.976    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082148        -1428.867    -0.333
   4   3p1/2 -1/2   1   5      -2.45749977        -7560.698     0.332
   4   3p3/2  1/2  -2   3      -2.38080290         1427.115     0.334
   4   3p1/2  1/2   1   3      -2.45751843         7562.463    -0.334
   4   3p3/2  3/2  -2   3      -2.38078433         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.082
                                      (S)             0.082
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220203     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220191      1761353.445     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530478      -154128.532    -0.999
   5   2s1/2  1/2  -1   2     -38.16530386       154128.537     0.999
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789244       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789218        -8615.275    -0.333
   5   2p1/2 -1/2   1   5     -31.72087911       -45066.871     0.332
   5   2p3/2  1/2  -2   7     -31.29789192         8615.248     0.333
   5   2p1/2  1/2   1   2     -31.72087936        45066.897    -0.332
   5   2p3/2  3/2  -2   1     -31.29789166        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524577       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524290        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110781        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110683         -992.096    -0.333
   5   3p1/2 -1/2   1   5      -1.70940019        -5203.718     0.333
   5   3p3/2  1/2  -2   2      -1.66110586          991.994     0.333
   5   3p1/2  1/2   1   2      -1.70940117         5203.819    -0.333
   5   3p3/2  3/2  -2   2      -1.66110488         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.006
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000004

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972715     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972707      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574197      -180158.164    -0.998
   6   2s1/2  1/2  -1   2     -43.01574604       180158.141     0.998
                                                     -0.023     0.000

   6   2p3/2 -3/2  -2   9     -35.61972112       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972218       -10091.937    -0.333
   6   2p1/2 -1/2   1   5     -36.14001240       -53013.279     0.332
   6   2p3/2  1/2  -2   6     -35.61972323        10092.040     0.333
   6   2p1/2  1/2   1   2     -36.14001137        53013.180    -0.332
   6   2p3/2  3/2  -2   2     -35.61972429        30275.963     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773367       -25419.122    -1.000
   6   3s1/2  1/2  -1   3      -3.95774408        25419.130     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866066        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866404        -1202.108    -0.333
   6   3p1/2 -1/2   1   5      -2.10025222        -6335.201     0.333
   6   3p3/2  1/2  -2   3      -2.03866741         1202.441     0.333
   6   3p1/2  1/2   1   3      -2.10024884         6334.866    -0.333
   6   3p3/2  3/2  -2   3      -2.03867078         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.015
                                      (S)            -0.015
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299184     -2312162.905    -0.990
   7   1s1/2  1/2  -1   1    -430.22299232      2312162.890     0.990
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -48.06714646      -209110.830    -0.998
   7   2s1/2  1/2  -1   3     -48.06723769       209110.323     0.998
                                                     -0.508     0.000

   7   2p3/2 -3/2  -2   9     -40.12186496       -35186.949    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188879       -11727.860    -0.333
   7   2p1/2 -1/2   1   5     -40.75551295       -61884.822     0.332
   7   2p3/2  1/2  -2   3     -40.12191262        11730.078     0.333
   7   2p1/2  1/2   1   3     -40.75548965        61882.691    -0.331
   7   2p3/2  3/2  -2   2     -40.12193644        35186.863     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491110       -29955.142    -1.000
   7   3s1/2  1/2  -1   3      -4.50512494        29955.362     1.000
                                                      0.220    -0.000

   7   3p3/2 -3/2  -2  14      -2.39710925        -4288.546    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717840        -1426.271    -0.336
   7   3p1/2 -1/2   1   5      -2.47404714        -7572.622     0.335
   7   3p3/2  1/2  -2   3      -2.39724768         1432.802     0.331
   7   3p1/2  1/2   1   3      -2.47397754         7566.041    -0.331
   7   3p3/2  3/2  -2   3      -2.39731708         4288.596     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.301
                                      (S)            -0.302
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000020


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539336
                  INT       -0.0362539336     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010426
                  INT       -0.0000010426     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001939
                  INT        0.0000001939     RAT   0.9999999998
 IT   2  charge   DNS       -0.0037341802
                  INT       -0.0037341802     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000555839
                  INT       -0.0000555839     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000456
                  INT       -0.0000000456     RAT   0.9999999997
 IT   3  charge   DNS        0.0111533761
                  INT        0.0111533761     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000696311
                  INT       -0.0000696311     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011658
                  INT        0.0000011658     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437574
                  INT        0.0115437574     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000525233
                  INT       -0.0000525233     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000412
                  INT       -0.0000000412     RAT   0.9999999995
 IT   5  charge   DNS       -0.0637696093
                  INT       -0.0637696093     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000126832
                  INT       -0.0000126832     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005378
                  INT       -0.0000005378     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339356
                  INT       -0.0686339356     RAT   1.0000000000
 IT   6  spin     DNS        0.0000019948
                  INT        0.0000019948     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000029276
                  INT       -0.0000029276     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117780
                  INT       -0.0620117780     RAT   1.0000000000
 IT   7  spin     DNS        0.0000979049
                  INT        0.0000979049     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000136142
                  INT       -0.0000136142     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199999837
 <SCF>:     TOTDOSEF    25.4203100695  TOTDOSEFX   25.4203100695

 <CHRDNS>:  TOTNOS       9.0199999837  DQ          -0.0000000163
 <CHRDNS>:  TOTDOS      25.4203100695  TOTDOSX     25.4203100695


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0010   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0020   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0005  -0.0000  -0.00001 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0114  -0.0003   0.00082 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0107  -0.0003   0.00081 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111156 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0007   0.00019  0.00001     0.01 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0002  -0.0007   0.00019  0.00001    -0.07 v+c   -0.01
 E_band         2.88500340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0048  -0.0009  -0.00001  0.00001     0.01 cor    0.08
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0056  -0.0009  -0.00001  0.00001    -0.08 v+c    0.01
 E_band         3.50639193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0058  -0.0000  -0.00028 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0066  -0.0001  -0.00030 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0104   0.0002  -0.00035 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0113   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.78728375 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.30
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0237   0.0032   0.00101 -0.00006    -0.04 cor   -0.30
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0245   0.0032   0.00099 -0.00006     0.13 v+c   -0.17
 E_band         3.44094145 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0004           -0.00001
 E_band         4.88219716 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787016836441     
 <SCF>:   QEL    21.894006144948921     
 <SCF>:   QEL    22.983932003818452     
 <SCF>:   QEL    24.059624385546957     
 <SCF>:   QEL    21.944835213015498     
 <SCF>:   QEL    23.034457040927887     
 <SCF>:   QEL    24.114502076392657     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.3080D-07     B =  2.4099D-06
     rms-error for type  2:  V =  4.6058D-07     B =  1.6133D-06
     rms-error for type  3:  V =  2.6898D-07     B =  9.3218D-06
     rms-error for type  4:  V =  2.3274D-07     B =  1.1014D-05
     rms-error for type  5:  V =  4.8434D-08     B =  4.9851D-06
     rms-error for type  6:  V =  7.2624D-08     B =  6.9131D-06
     rms-error for type  7:  V =  1.4943D-07     B =  1.8779D-05
     iter. 143     average:  V =  4.6058D-07     B =  1.8779D-05

     execution time for last iteration        13.241 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 143 ERR 0.461E-06 0.188E-04 EF  0.70186  0.00000 D  25.420 M   0.0004  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202333     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222993     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755502
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648095      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648070       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092479       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092454        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165694        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165684        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397524        -6004.534     0.333
   1   2p3/2  1/2  -2   2      -3.96165674         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397534         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165664         3543.492     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    -355.61308150     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308135      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322812      -154130.394    -0.999
   2   2s1/2  1/2  -1   2     -38.12322227       154130.425     0.999
                                                      0.031    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612784       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612628        -8615.617    -0.333
   2   2p1/2 -1/2   1   5     -31.67912824       -45068.276     0.332
   2   2p3/2  1/2  -2   3     -31.25612472         8615.457     0.333
   2   2p1/2  1/2   1   2     -31.67912977        45068.431    -0.332
   2   2p3/2  3/2  -2   2     -31.25612316        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140779       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139047        21216.324     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976305        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975733         -988.678    -0.333
   2   3p1/2 -1/2   1   5      -1.67782108        -5184.746     0.333
   2   3p3/2  1/2  -2   3      -1.62975160          988.083     0.334
   2   3p1/2  1/2   1   3      -1.67782681         5185.342    -0.333
   2   3p3/2  3/2  -2   3      -1.62974587         2965.141     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:  0.00000015

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534607     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534587      2023733.280     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060059      -180158.075    -0.998
   3   2s1/2  1/2  -1   2     -42.98058522       180158.159     0.998
                                                      0.084    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467937       -30276.142    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467532       -10092.247    -0.333
   3   2p1/2 -1/2   1   5     -36.10496455       -53013.378     0.332
   3   2p3/2  1/2  -2   2     -35.58467127        10091.852     0.333
   3   2p1/2  1/2   1   2     -36.10496852        53013.759    -0.332
   3   2p3/2  3/2  -2   2     -35.58466722        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792474       -25384.353    -1.000
   3   3s1/2  1/2  -1   3      -3.92788466        25384.328     1.000
                                                     -0.025     0.000

   3   3p3/2 -3/2  -2  14      -2.01054176        -3598.299    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052866        -1200.079    -0.333
   3   3p1/2 -1/2   1   5      -2.07192437        -6319.890     0.332
   3   3p3/2  1/2  -2   3      -2.01051557         1198.786     0.334
   3   3p1/2  1/2   1   3      -2.07193750         6321.189    -0.334
   3   3p3/2  3/2  -2   3      -2.01050249         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.061
                                      (S)             0.061
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000013

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233287     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233257      2312158.834     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799547      -209108.637    -0.998
   4   2s1/2  1/2  -1   2     -48.04797130       209108.770     0.998
                                                      0.134    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259523       -35186.402    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258890       -11729.099    -0.333
   4   2p1/2 -1/2   1   5     -40.73617286       -61882.603     0.332
   4   2p3/2  1/2  -2   2     -40.10258257        11728.510     0.333
   4   2p1/2  1/2   1   2     -40.73617906        61883.170    -0.332
   4   2p3/2  3/2  -2   2     -40.10257624        35186.425     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48774166       -29938.293    -1.000
   4   3s1/2  1/2  -1   3      -4.48768473        29938.237     1.000
                                                     -0.056     0.000

   4   3p3/2 -3/2  -2  13      -2.38083993        -4283.976    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082144        -1428.862    -0.333
   4   3p1/2 -1/2   1   5      -2.45749984        -7560.703     0.332
   4   3p3/2  1/2  -2   3      -2.38080297         1427.120     0.334
   4   3p1/2  1/2   1   3      -2.45751839         7562.458    -0.334
   4   3p3/2  3/2  -2   3      -2.38078450         4283.963     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.081
                                      (S)             0.082
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220240     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220228      1761353.446     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530486      -154128.533    -0.999
   5   2s1/2  1/2  -1   2     -38.16530400       154128.537     0.999
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789255       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789231        -8615.274    -0.333
   5   2p1/2 -1/2   1   5     -31.72087925       -45066.872     0.332
   5   2p3/2  1/2  -2   2     -31.29789206         8615.249     0.333
   5   2p1/2  1/2   1   2     -31.72087949        45066.896    -0.332
   5   2p3/2  3/2  -2   1     -31.29789182        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524568       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524303        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110773        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110682         -992.092    -0.333
   5   3p1/2 -1/2   1   5      -1.70940025        -5203.721     0.333
   5   3p3/2  1/2  -2   2      -1.66110591          991.998     0.333
   5   3p1/2  1/2   1   2      -1.70940115         5203.815    -0.333
   5   3p3/2  3/2  -2   2      -1.66110500         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972753     -2023733.740    -0.991
   6   1s1/2  1/2  -1   1    -392.05972745      2023733.740     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574197      -180158.165    -0.998
   6   2s1/2  1/2  -1   2     -43.01574618       180158.141     0.998
                                                     -0.024     0.000

   6   2p3/2 -3/2  -2   9     -35.61972117       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972226       -10091.935    -0.333
   6   2p1/2 -1/2   1   5     -36.14001253       -53013.281     0.332
   6   2p3/2  1/2  -2   6     -35.61972336        10092.042     0.333
   6   2p1/2  1/2   1   2     -36.14001146        53013.178    -0.332
   6   2p3/2  3/2  -2   2     -35.61972445        30275.963     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773350       -25419.122    -1.000
   6   3s1/2  1/2  -1   3      -3.95774428        25419.130     1.000
                                                      0.008    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866050        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866399        -1202.102    -0.333
   6   3p1/2 -1/2   1   5      -2.10025229        -6335.207     0.333
   6   3p3/2  1/2  -2   3      -2.03866748         1202.447     0.333
   6   3p1/2  1/2   1   3      -2.10024879         6334.860    -0.333
   6   3p3/2  3/2  -2   3      -2.03867097         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.016
                                      (S)            -0.016
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000002

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299298     -2312162.906    -0.990
   7   1s1/2  1/2  -1   1    -430.22299345      2312162.891     0.990
                                                     -0.015     0.000

   7   2s1/2 -1/2  -1   7     -48.06714712      -209110.830    -0.998
   7   2s1/2  1/2  -1   3     -48.06723781       209110.326     0.998
                                                     -0.505     0.000

   7   2p3/2 -3/2  -2   9     -40.12186565       -35186.949    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188933       -11727.866    -0.333
   7   2p1/2 -1/2   1   5     -40.75551336       -61884.817     0.332
   7   2p3/2  1/2  -2   3     -40.12191302        11730.072     0.333
   7   2p1/2  1/2   1   3     -40.75549020        61882.698    -0.331
   7   2p3/2  3/2  -2   2     -40.12193670        35186.864     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50491176       -29955.142    -1.000
   7   3s1/2  1/2  -1   3      -4.50512433        29955.362     1.000
                                                      0.219    -0.000

   7   3p3/2 -3/2  -2  14      -2.39710990        -4288.546    -1.000
   7   3p3/2 -1/2  -2   3      -2.39717864        -1426.291    -0.336
   7   3p1/2 -1/2   1   5      -2.47404695        -7572.602     0.335
   7   3p3/2  1/2  -2   3      -2.39724750         1432.782     0.331
   7   3p1/2  1/2   1   3      -2.47397778         7566.061    -0.331
   7   3p3/2  3/2  -2   3      -2.39731648         4288.596     1.000
                                                      0.000    -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: -0.00000020


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539367
                  INT       -0.0362539367     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010558
                  INT       -0.0000010558     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001931
                  INT        0.0000001931     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037341747
                  INT       -0.0037341747     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000552796
                  INT       -0.0000552796     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000482
                  INT       -0.0000000482     RAT   0.9999999996
 IT   3  charge   DNS        0.0111533690
                  INT        0.0111533690     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000693338
                  INT       -0.0000693338     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000011608
                  INT        0.0000011608     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437455
                  INT        0.0115437455     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000523480
                  INT       -0.0000523480     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000399
                  INT       -0.0000000399     RAT   1.0000000006
 IT   5  charge   DNS       -0.0637696185
                  INT       -0.0637696185     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000126776
                  INT       -0.0000126776     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000005342
                  INT       -0.0000005342     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339476
                  INT       -0.0686339476     RAT   1.0000000000
 IT   6  spin     DNS        0.0000019362
                  INT        0.0000019362     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000029182
                  INT       -0.0000029182     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620117935
                  INT       -0.0620117935     RAT   1.0000000000
 IT   7  spin     DNS        0.0000972521
                  INT        0.0000972521     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000135429
                  INT       -0.0000135429     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200001189
 <SCF>:     TOTDOSEF    25.4203089781  TOTDOSEFX   25.4203089781

 <CHRDNS>:  TOTNOS       9.0200001189  DQ           0.0000001189
 <CHRDNS>:  TOTDOS      25.4203089781  TOTDOSX     25.4203089781


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000012 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0001  -0.0000  -0.00000  0.00000    -0.02 s     -0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0010   0.0000  -0.00001  0.00000    -0.00 cor   -0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0020   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329786 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0001  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0005  -0.0000  -0.00001 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0114  -0.0003   0.00081 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0107  -0.0003   0.00081 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111159 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0001  -0.0000  -0.00000  0.00000    -0.07 s      0.06
  p    1.7970   0.7175    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0007   0.00019  0.00001     0.01 cor    0.06
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0002  -0.0007   0.00018  0.00001    -0.07 v+c   -0.01
 E_band         2.88500340 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0001  -0.0000  -0.00000  0.00000    -0.08 s      0.08
  p    1.7422   0.7619    0.0006  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0047  -0.0009  -0.00001  0.00001     0.01 cor    0.08
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0056  -0.0009  -0.00001  0.00001    -0.08 v+c    0.01
 E_band         3.50639192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0002  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0006  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0058  -0.0000  -0.00028 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0066  -0.0001  -0.00029 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751892 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002   0.0000  -0.00000 -0.00000     0.01 s     -0.02
  p    1.3435   0.7949    0.0006  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0104   0.0002  -0.00035 -0.00001    -0.00 cor   -0.02
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0112   0.0002  -0.00036 -0.00001     0.00 v+c   -0.01
 E_band         2.78728371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.17 s     -0.30
  p    1.3429   0.8247    0.0006   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0236   0.0031   0.00100 -0.00006    -0.04 cor   -0.30
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0244   0.0032   0.00099 -0.00006     0.13 v+c   -0.17
 E_band         3.44094138 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0004           -0.00001
 E_band         4.88219710 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787056786363     
 <SCF>:   QEL    21.894006223164045     
 <SCF>:   QEL    22.983932048071203     
 <SCF>:   QEL    24.059624418679363     
 <SCF>:   QEL    21.944835166636654     
 <SCF>:   QEL    23.034457008557904     
 <SCF>:   QEL    24.114502040923796     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.6652D-07     B =  2.2677D-06
     rms-error for type  2:  V =  3.4628D-07     B =  1.4541D-06
     rms-error for type  3:  V =  8.6405D-08     B =  9.3842D-06
     rms-error for type  4:  V =  2.5822D-07     B =  1.1059D-05
     rms-error for type  5:  V =  2.9603D-07     B =  4.2599D-06
     rms-error for type  6:  V =  9.9130D-08     B =  6.4068D-06
     rms-error for type  7:  V =  3.6713D-07     B =  1.8872D-05
     iter. 144     average:  V =  3.6713D-07     B =  1.8872D-05

     execution time for last iteration        13.228 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 144 ERR 0.367E-06 0.189E-04 EF  0.70186 -0.00000 D  25.420 M   0.0004  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613084     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679130
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025349     2     2    core     -
          V      3  23   2  s  1/2     -42.980594     2     4    core     -
          V      3  23   2  p  1/2     -36.104968
          V      3  23   2  p  3/2     -35.584674     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202337     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047984     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736177
          Cr     4  24   2  p  3/2     -40.102587     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652204     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720880
          Ti     5  22   2  p  3/2     -31.297893     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059729     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223000     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067195     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755505
          Cr     7  24   2  p  3/2     -40.121904     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648099      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648075       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092528       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092503        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165741        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165731        -1181.173    -0.333
   1   2p1/2 -1/2   1   6      -3.99397571        -6004.534     0.333
   1   2p3/2  1/2  -2   2      -3.96165722         1181.155     0.333
   1   2p1/2  1/2   1   2      -3.99397581         6004.552    -0.333
   1   2p3/2  3/2  -2   2      -3.96165712         3543.492     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    -355.61308398     -1761355.940    -0.992
   2   1s1/2  1/2  -1   1    -355.61308385      1761355.941     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322854      -154130.398    -0.999
   2   2s1/2  1/2  -1   2     -38.12322299       154130.427     0.999
                                                      0.030    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612849       -25846.609    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612701        -8615.613    -0.333
   2   2p1/2 -1/2   1   5     -31.67912906       -45068.282     0.332
   2   2p3/2  1/2  -2   2     -31.25612553         8615.461     0.333
   2   2p1/2  1/2   1   2     -31.67913051        45068.428    -0.332
   2   2p3/2  3/2  -2   2     -31.25612405        25846.614     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140732       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139088        21216.323     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976261        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975717         -988.663    -0.333
   2   3p1/2 -1/2   1   5      -1.67782122        -5184.761     0.333
   2   3p3/2  1/2  -2   3      -1.62975174          988.098     0.334
   2   3p1/2  1/2   1   3      -1.67782666         5185.327    -0.333
   2   3p3/2  3/2  -2   3      -1.62974631         2965.141     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:  0.00000014

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534912     -2023733.281    -0.991
   3   1s1/2  1/2  -1   1    -392.02534893      2023733.283     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060063      -180158.084    -0.998
   3   2s1/2  1/2  -1   2     -42.98058697       180158.158     0.998
                                                      0.075    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467982       -30276.144    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467622       -10092.226    -0.333
   3   2p1/2 -1/2   1   5     -36.10496592       -53013.401     0.332
   3   2p3/2  1/2  -2   7     -35.58467262        10091.875     0.333
   3   2p1/2  1/2   1   2     -36.10496945        53013.739    -0.332
   3   2p3/2  3/2  -2   2     -35.58466902        30276.157     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92792253       -25384.352    -1.000
   3   3s1/2  1/2  -1   3      -3.92788691        25384.330     1.000
                                                     -0.022     0.000

   3   3p3/2 -3/2  -2  14      -2.01053960        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052797        -1200.007    -0.333
   3   3p1/2 -1/2   1   5      -2.07192513        -6319.962     0.333
   3   3p3/2  1/2  -2   3      -2.01051633         1198.858     0.334
   3   3p1/2  1/2   1   3      -2.07193680         6321.117    -0.334
   3   3p3/2  3/2  -2   3      -2.01050470         3598.293     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.054
                                      (S)             0.054
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000011

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233743     -2312158.835    -0.990
   4   1s1/2  1/2  -1   1    -430.20233717      2312158.839     0.990
                                                      0.004    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799483      -209108.652    -0.998
   4   2s1/2  1/2  -1   2     -48.04797415       209108.767     0.998
                                                      0.114    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259534       -35186.405    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258992       -11729.057    -0.333
   4   2p1/2 -1/2   1   5     -40.73617481       -61882.646     0.332
   4   2p3/2  1/2  -2   2     -40.10258449        11728.552     0.333
   4   2p1/2  1/2   1   2     -40.73618011        61883.131    -0.332
   4   2p3/2  3/2  -2   2     -40.10257907        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773764       -29938.289    -1.000
   4   3s1/2  1/2  -1   3      -4.48768885        29938.241     1.000
                                                     -0.048     0.000

   4   3p3/2 -3/2  -2  13      -2.38083604        -4283.975    -1.000
   4   3p3/2 -1/2  -2   3      -2.38082020        -1428.737    -0.333
   4   3p1/2 -1/2   1   5      -2.45750123        -7560.829     0.332
   4   3p3/2  1/2  -2   3      -2.38080436         1427.244     0.334
   4   3p1/2  1/2   1   3      -2.45751713         7562.333    -0.334
   4   3p3/2  3/2  -2   3      -2.38078853         4283.964     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.070
                                      (S)             0.070
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000006

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220385     -1761353.447    -0.992
   5   1s1/2  1/2  -1   1    -355.65220373      1761353.447     0.992
                                                      0.001    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530517      -154128.535    -0.999
   5   2s1/2  1/2  -1   2     -38.16530430       154128.539     0.999
                                                      0.004    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789297       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789272        -8615.274    -0.333
   5   2p1/2 -1/2   1   5     -31.72087967       -45066.872     0.332
   5   2p3/2  1/2  -2   2     -31.29789248         8615.249     0.333
   5   2p1/2  1/2   1   2     -31.72087991        45066.897    -0.332
   5   2p3/2  3/2  -2   1     -31.29789223        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524575       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524307        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110778        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110687         -992.092    -0.333
   5   3p1/2 -1/2   1   5      -1.70940030        -5203.721     0.333
   5   3p3/2  1/2  -2   2      -1.66110596          991.998     0.333
   5   3p1/2  1/2   1   2      -1.70940121         5203.816    -0.333
   5   3p3/2  3/2  -2   2      -1.66110505         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972914     -2023733.742    -0.991
   6   1s1/2  1/2  -1   1    -392.05972906      2023733.742     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574258      -180158.164    -0.998
   6   2s1/2  1/2  -1   2     -43.01574602       180158.145     0.998
                                                     -0.019     0.000

   6   2p3/2 -3/2  -2   9     -35.61972183       -30275.968    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972272       -10091.945    -0.333
   6   2p1/2 -1/2   1   5     -36.14001279       -53013.272     0.332
   6   2p3/2  1/2  -2   6     -35.61972361        10092.032     0.333
   6   2p1/2  1/2   1   2     -36.14001192        53013.189    -0.332
   6   2p3/2  3/2  -2   2     -35.61972450        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773451       -25419.122    -1.000
   6   3s1/2  1/2  -1   3      -3.95774332        25419.129     1.000
                                                      0.007    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866150        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866435        -1202.134    -0.333
   6   3p1/2 -1/2   1   5      -2.10025201        -6335.175     0.333
   6   3p3/2  1/2  -2   3      -2.03866720         1202.415     0.333
   6   3p1/2  1/2   1   3      -2.10024915         6334.892    -0.333
   6   3p3/2  3/2  -2   3      -2.03867005         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299993     -2312162.912    -0.990
   7   1s1/2  1/2  -1   1    -430.22300036      2312162.899     0.990
                                                     -0.014     0.000

   7   2s1/2 -1/2  -1   7     -48.06715306      -209110.819    -0.998
   7   2s1/2  1/2  -1   2     -48.06723647       209110.355     0.998
                                                     -0.464     0.000

   7   2p3/2 -3/2  -2   9     -40.12187132       -35186.948    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189310       -11727.955    -0.333
   7   2p1/2 -1/2   1   5     -40.75551529       -61884.735     0.332
   7   2p3/2  1/2  -2   3     -40.12191488        11729.984     0.333
   7   2p1/2  1/2   1   3     -40.75549399        61882.786    -0.331
   7   2p3/2  3/2  -2   2     -40.12193667        35186.869     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50492041       -29955.153    -1.000
   7   3s1/2  1/2  -1   3      -4.50511588        29955.355     1.000
                                                      0.202    -0.000

   7   3p3/2 -3/2  -2  14      -2.39711832        -4288.548    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718154        -1426.550    -0.335
   7   3p1/2 -1/2   1   5      -2.47404426        -7572.341     0.335
   7   3p3/2  1/2  -2   3      -2.39724485         1432.519     0.331
   7   3p1/2  1/2   1   3      -2.47398066         7566.327    -0.331
   7   3p3/2  3/2  -2   3      -2.39730827         4288.594     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.275
                                      (S)            -0.276
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000018


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539403
                  INT       -0.0362539403     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010538
                  INT       -0.0000010538     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001771
                  INT        0.0000001771     RAT   0.9999999997
 IT   2  charge   DNS       -0.0037341711
                  INT       -0.0037341711     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000505132
                  INT       -0.0000505132     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000670
                  INT       -0.0000000670     RAT   1.0000000000
 IT   3  charge   DNS        0.0111533701
                  INT        0.0111533701     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000633314
                  INT       -0.0000633314     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000010532
                  INT        0.0000010532     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437468
                  INT        0.0115437468     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000482343
                  INT       -0.0000482343     RAT   1.0000000000
 IT   4  orbital  DNS       -0.0000000098
                  INT       -0.0000000098     RAT   0.9999999948
 IT   5  charge   DNS       -0.0637696234
                  INT       -0.0637696234     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000119526
                  INT       -0.0000119526     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004971
                  INT       -0.0000004971     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339554
                  INT       -0.0686339554     RAT   1.0000000000
 IT   6  spin     DNS        0.0000009815
                  INT        0.0000009815     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000026524
                  INT       -0.0000026524     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620118408
                  INT       -0.0620118408     RAT   1.0000000000
 IT   7  spin     DNS        0.0000881352
                  INT        0.0000881352     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000124243
                  INT       -0.0000124243     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000182
 <SCF>:     TOTDOSEF    25.4203052397  TOTDOSEFX   25.4203052397

 <CHRDNS>:  TOTNOS       9.0200000182  DQ           0.0000000182
 <CHRDNS>:  TOTDOS      25.4203052397  TOTDOSX     25.4203052397


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0007  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0009   0.0000  -0.00001  0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0018   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.03
  p    1.9442   0.6502    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0104  -0.0003   0.00075 -0.00000     0.00 cor    0.03
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0098  -0.0003   0.00074 -0.00000    -0.05 v+c   -0.02
 E_band         2.24111160 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7970   0.7175    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0006   0.00018  0.00001     0.00 cor    0.05
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0003  -0.0006   0.00018  0.00001    -0.06 v+c   -0.01
 E_band         2.88500339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.07 s      0.07
  p    1.7422   0.7619    0.0005  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0042  -0.0008   0.00000  0.00001     0.01 cor    0.07
  f    0.3353   0.0606    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0050  -0.0008   0.00000  0.00001    -0.07 v+c    0.00
 E_band         3.50639192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0005  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0052  -0.0000  -0.00026 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0060  -0.0001  -0.00027 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751883 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0002  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0005  -0.0000  -0.00001  0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0094   0.0002  -0.00032 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0102   0.0002  -0.00033 -0.00001     0.00 v+c   -0.01
 E_band         2.78728364 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0002   0.0000  -0.00000 -0.00000     0.15 s     -0.28
  p    1.3429   0.8247    0.0005   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0216   0.0029   0.00091 -0.00005    -0.03 cor   -0.27
  f    0.2630   0.0637    0.0001  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0224   0.0029   0.00090 -0.00005     0.12 v+c   -0.15
 E_band         3.44094124 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219701 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787152917972     
 <SCF>:   QEL    21.894006313467731     
 <SCF>:   QEL    22.983932116119192     
 <SCF>:   QEL    24.059624534106096     
 <SCF>:   QEL    21.944835032110429     
 <SCF>:   QEL    23.034456961565148     
 <SCF>:   QEL    24.114501960594211     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  9.1684D-07     B =  2.0781D-06
     rms-error for type  2:  V =  1.4143D-06     B =  1.2709D-06
     rms-error for type  3:  V =  6.1113D-07     B =  9.9796D-06
     rms-error for type  4:  V =  1.2504D-06     B =  1.1702D-05
     rms-error for type  5:  V =  1.5226D-06     B =  3.7469D-06
     rms-error for type  6:  V =  5.3773D-07     B =  5.8931D-06
     rms-error for type  7:  V =  1.8468D-06     B =  1.6922D-05
     iter. 145     average:  V =  1.8468D-06     B =  1.6922D-05

     execution time for last iteration        13.236 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 145 ERR 0.185E-05 0.169E-04 EF  0.70186 -0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750926     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961658     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613087     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123227     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679131
          Ti     2  22   2  p  3/2     -31.256127     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025353     2     2    core     -
          V      3  23   2  s  1/2     -42.980595     2     4    core     -
          V      3  23   2  p  1/2     -36.104969
          V      3  23   2  p  3/2     -35.584676     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202344     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736180
          Cr     4  24   2  p  3/2     -40.102589     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652206     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720880
          Ti     5  22   2  p  3/2     -31.297893     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059731     2     2    core     -
          V      6  23   2  s  1/2     -43.015745     2     4    core     -
          V      6  23   2  p  1/2     -36.140013
          V      6  23   2  p  3/2     -35.619724     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223010     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067198     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755509
          Cr     7  24   2  p  3/2     -40.121908     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474013
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648102      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648080       345271.030     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092592       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092569        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165802        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165793        -1181.172    -0.333
   1   2p1/2 -1/2   1   6      -3.99397634        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165784         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397643         6004.551    -0.333
   1   2p3/2  3/2  -2   2      -3.96165775         3543.492     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    -355.61308750     -1761355.944    -0.992
   2   1s1/2  1/2  -1   1    -355.61308739      1761355.945     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322913      -154130.403    -0.999
   2   2s1/2  1/2  -1   2     -38.12322408       154130.430     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612940       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612806        -8615.606    -0.333
   2   2p1/2 -1/2   1   5     -31.67913026       -45068.290     0.332
   2   2p3/2  1/2  -2   2     -31.25612672         8615.469     0.333
   2   2p1/2  1/2   1   2     -31.67913158        45068.423    -0.332
   2   2p3/2  3/2  -2   2     -31.25612537        25846.615     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140655       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139158        21216.323     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976187        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975692         -988.637    -0.333
   2   3p1/2 -1/2   1   5      -1.67782145        -5184.787     0.333
   2   3p3/2  1/2  -2   3      -1.62975197          988.123     0.334
   2   3p1/2  1/2   1   3      -1.67782641         5185.301    -0.333
   2   3p3/2  3/2  -2   3      -1.62974703         2965.140     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.025
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02535337     -2023733.286    -0.991
   3   1s1/2  1/2  -1   1    -392.02535321      2023733.287     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060053      -180158.096    -0.998
   3   2s1/2  1/2  -1   2     -42.98058958       180158.156     0.998
                                                      0.060    -0.000

   3   2p3/2 -3/2  -2   9     -35.58468033       -30276.146    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467745       -10092.191    -0.333
   3   2p1/2 -1/2   1   5     -36.10496787       -53013.437     0.332
   3   2p3/2  1/2  -2   7     -35.58467456        10091.910     0.333
   3   2p1/2  1/2   1   2     -36.10497070        53013.708    -0.332
   3   2p3/2  3/2  -2   2     -35.58467168        30276.157     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92791901       -25384.350    -1.000
   3   3s1/2  1/2  -1   3      -3.92789048        25384.332     1.000
                                                     -0.018     0.000

   3   3p3/2 -3/2  -2  14      -2.01053617        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052685        -1199.893    -0.333
   3   3p1/2 -1/2   1   5      -2.07192633        -6320.077     0.333
   3   3p3/2  1/2  -2   3      -2.01051753         1198.972     0.334
   3   3p1/2  1/2   1   3      -2.07193568         6321.002    -0.333
   3   3p3/2  3/2  -2   3      -2.01050821         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.044
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20234378     -2312158.844    -0.990
   4   1s1/2  1/2  -1   1    -430.20234356      2312158.846     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799365      -209108.676    -0.998
   4   2s1/2  1/2  -1   2     -48.04797844       209108.760     0.998
                                                      0.084    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259525       -35186.410    -0.998
   4   2p3/2 -1/2  -2   3     -40.10259126       -11728.991    -0.333
   4   2p1/2 -1/2   1   5     -40.73617761       -61882.714     0.332
   4   2p3/2  1/2  -2   7     -40.10258728        11728.620     0.333
   4   2p1/2  1/2   1   2     -40.73618152        61883.071    -0.332
   4   2p3/2  3/2  -2   2     -40.10258329        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773128       -29938.282    -1.000
   4   3s1/2  1/2  -1   3      -4.48769534        29938.248     1.000
                                                     -0.034     0.000

   4   3p3/2 -3/2  -2  13      -2.38082989        -4283.973    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081821        -1428.541    -0.333
   4   3p1/2 -1/2   1   5      -2.45750341        -7561.027     0.333
   4   3p3/2  1/2  -2   3      -2.38080654         1427.440     0.334
   4   3p1/2  1/2   1   3      -2.45751514         7562.136    -0.333
   4   3p3/2  3/2  -2   3      -2.38079486         4283.966     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.052
                                      (S)             0.052
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000005

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220572     -1761353.449    -0.992
   5   1s1/2  1/2  -1   1    -355.65220562      1761353.450     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530555      -154128.537    -0.999
   5   2s1/2  1/2  -1   2     -38.16530463       154128.541     0.999
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789349       -25845.786    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789323        -8615.275    -0.333
   5   2p1/2 -1/2   1   5     -31.72088018       -45066.873     0.332
   5   2p3/2  1/2  -2   2     -31.29789297         8615.249     0.333
   5   2p1/2  1/2   1   2     -31.72088043        45066.898    -0.332
   5   2p3/2  3/2  -2   1     -31.29789272        25845.787     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524587       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524307        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110789        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110695         -992.094    -0.333
   5   3p1/2 -1/2   1   5      -1.70940034        -5203.720     0.333
   5   3p3/2  1/2  -2   2      -1.66110600          991.996     0.333
   5   3p1/2  1/2   1   2      -1.70940128         5203.817    -0.333
   5   3p3/2  3/2  -2   2      -1.66110506         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973128     -2023733.745    -0.991
   6   1s1/2  1/2  -1   1    -392.05973121      2023733.745     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574348      -180158.164    -0.998
   6   2s1/2  1/2  -1   2     -43.01574563       180158.151     0.998
                                                     -0.012     0.000

   6   2p3/2 -3/2  -2   9     -35.61972277       -30275.968    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972333       -10091.962    -0.333
   6   2p1/2 -1/2   1   5     -36.14001308       -53013.258     0.332
   6   2p3/2  1/2  -2   7     -35.61972388        10092.016     0.333
   6   2p1/2  1/2   1   2     -36.14001254        53013.206    -0.332
   6   2p3/2  3/2  -2   2     -35.61972444        30275.966     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773620       -25419.123    -1.000
   6   3s1/2  1/2  -1   3      -3.95774169        25419.127     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866316        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866493        -1202.187    -0.333
   6   3p1/2 -1/2   1   5      -2.10025151        -6335.121     0.333
   6   3p3/2  1/2  -2   2      -2.03866670         1202.362     0.333
   6   3p1/2  1/2   1   2      -2.10024973         6334.945    -0.333
   6   3p3/2  3/2  -2   2      -2.03866848         3606.825     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.008
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22300942     -2312162.921    -0.990
   7   1s1/2  1/2  -1   1    -430.22300978      2312162.909     0.990
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -48.06716196      -209110.799    -0.998
   7   2s1/2  1/2  -1   2     -48.06723383       209110.399     0.998
                                                     -0.400     0.000

   7   2p3/2 -3/2  -2   9     -40.12187967       -35186.945    -0.998
   7   2p3/2 -1/2  -2   4     -40.12189844       -11728.097    -0.333
   7   2p1/2 -1/2   1   5     -40.75551771       -61884.605     0.332
   7   2p3/2  1/2  -2   3     -40.12191721        11729.844     0.333
   7   2p1/2  1/2   1   3     -40.75549935        61882.926    -0.332
   7   2p3/2  3/2  -2   2     -40.12193598        35186.878     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50493409       -29955.168    -1.000
   7   3s1/2  1/2  -1   3      -4.50510246        29955.343     1.000
                                                      0.175    -0.000

   7   3p3/2 -3/2  -2  14      -2.39713164        -4288.552    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718610        -1426.961    -0.335
   7   3p1/2 -1/2   1   5      -2.47403998        -7571.928     0.335
   7   3p3/2  1/2  -2   3      -2.39724063         1432.102     0.331
   7   3p1/2  1/2   1   3      -2.47398519         7566.747    -0.331
   7   3p3/2  3/2  -2   3      -2.39729524         4288.591     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.236
                                      (S)            -0.237
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000015


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539464
                  INT       -0.0362539464     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010388
                  INT       -0.0000010388     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001516
                  INT        0.0000001516     RAT   0.9999999999
 IT   2  charge   DNS       -0.0037341661
                  INT       -0.0037341661     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000429546
                  INT       -0.0000429546     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000947
                  INT       -0.0000000947     RAT   1.0000000001
 IT   3  charge   DNS        0.0111533675
                  INT        0.0111533675     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000537719
                  INT       -0.0000537719     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008819
                  INT        0.0000008819     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437435
                  INT        0.0115437435     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000416464
                  INT       -0.0000416464     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000370
                  INT        0.0000000370     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637696325
                  INT       -0.0637696325     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000107619
                  INT       -0.0000107619     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004386
                  INT       -0.0000004386     RAT   0.9999999999
 IT   6  charge   DNS       -0.0686339693
                  INT       -0.0686339693     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000004902
                  INT       -0.0000004902     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000022277
                  INT       -0.0000022277     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119088
                  INT       -0.0620119088     RAT   1.0000000000
 IT   7  spin     DNS        0.0000737570
                  INT        0.0000737570     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000106477
                  INT       -0.0000106477     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199999229
 <SCF>:     TOTDOSEF    25.4202999870  TOTDOSEFX   25.4202999870

 <CHRDNS>:  TOTNOS       9.0199999229  DQ          -0.0000000771
 <CHRDNS>:  TOTDOS      25.4202999870  TOTDOSX     25.4202999870


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000008 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0006  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0015   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0088  -0.0003   0.00064 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0083  -0.0003   0.00063 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111163 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    1.7970   0.7175    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0005   0.00017  0.00001     0.00 cor    0.04
  f    0.3465   0.0635    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0004  -0.0005   0.00017  0.00001    -0.05 v+c   -0.01
 E_band         2.88500338 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7422   0.7619    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0033  -0.0006   0.00002  0.00001     0.00 cor    0.05
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0039  -0.0006   0.00002  0.00001    -0.05 v+c   -0.00
 E_band         3.50639192 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0043  -0.0000  -0.00021 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0001  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0049  -0.0001  -0.00022 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751873 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0079   0.0001  -0.00027 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0085   0.0001  -0.00028 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.13 s     -0.24
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0185   0.0025   0.00078 -0.00005    -0.03 cor   -0.24
  f    0.2630   0.0637    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0191   0.0025   0.00077 -0.00005     0.10 v+c   -0.13
 E_band         3.44094108 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219691 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787278381225     
 <SCF>:   QEL    21.894006445293993     
 <SCF>:   QEL    22.983932194704405     
 <SCF>:   QEL    24.059624660966321     
 <SCF>:   QEL    21.944834851769556     
 <SCF>:   QEL    23.034456918239499     
 <SCF>:   QEL    24.114501878645722     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01074   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517   0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.9242D-06     B =  1.8672D-06
     rms-error for type  2:  V =  3.0420D-06     B =  3.3116D-06
     rms-error for type  3:  V =  1.3456D-06     B =  1.0804D-05
     rms-error for type  4:  V =  2.3717D-06     B =  1.2654D-05
     rms-error for type  5:  V =  3.2681D-06     B =  3.3132D-06
     rms-error for type  6:  V =  1.2383D-06     B =  5.3337D-06
     rms-error for type  7:  V =  3.9641D-06     B =  1.3738D-05
     iter. 146     average:  V =  3.9641D-06     B =  1.3738D-05

     execution time for last iteration        13.230 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 146 ERR 0.396E-05 0.137E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750926     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961658     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613087     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123227     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679131
          Ti     2  22   2  p  3/2     -31.256127     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025353     2     2    core     -
          V      3  23   2  s  1/2     -42.980595     2     4    core     -
          V      3  23   2  p  1/2     -36.104969
          V      3  23   2  p  3/2     -35.584676     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202343     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047986     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736179
          Cr     4  24   2  p  3/2     -40.102589     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652206     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720880
          Ti     5  22   2  p  3/2     -31.297893     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059731     2     2    core     -
          V      6  23   2  s  1/2     -43.015745     2     4    core     -
          V      6  23   2  p  1/2     -36.140013
          V      6  23   2  p  3/2     -35.619724     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.223009     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067198     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755508
          Cr     7  24   2  p  3/2     -40.121908     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648098      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648077       345271.030     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092588       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092565        23335.480     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165798        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165789        -1181.172    -0.333
   1   2p1/2 -1/2   1   6      -3.99397630        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165780         1181.156     0.333
   1   2p1/2  1/2   1   2      -3.99397639         6004.551    -0.333
   1   2p3/2  3/2  -2   2      -3.96165771         3543.492     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    -355.61308731     -1761355.944    -0.992
   2   1s1/2  1/2  -1   1    -355.61308720      1761355.945     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322906      -154130.403    -0.999
   2   2s1/2  1/2  -1   2     -38.12322407       154130.430     0.999
                                                      0.027    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612932       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612799        -8615.606    -0.333
   2   2p1/2 -1/2   1   5     -31.67913021       -45068.291     0.332
   2   2p3/2  1/2  -2   2     -31.25612666         8615.470     0.333
   2   2p1/2  1/2   1   2     -31.67913151        45068.422    -0.332
   2   2p3/2  3/2  -2   2     -31.25612534        25846.615     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140646       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139167        21216.323     1.000
                                                     -0.003     0.000

   2   3p3/2 -3/2  -2  14      -1.62976178        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975689         -988.634    -0.333
   2   3p1/2 -1/2   1   5      -1.67782148        -5184.790     0.333
   2   3p3/2  1/2  -2   3      -1.62975200          988.126     0.334
   2   3p1/2  1/2   1   3      -1.67782638         5185.298    -0.333
   2   3p3/2  3/2  -2   3      -1.62974712         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.024
                                      (S)             0.025
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000013

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02535311     -2023733.285    -0.991
   3   1s1/2  1/2  -1   1    -392.02535295      2023733.287     0.991
                                                      0.002    -0.000

   3   2s1/2 -1/2  -1   7     -42.98060034      -180158.097    -0.998
   3   2s1/2  1/2  -1   2     -42.98058960       180158.155     0.998
                                                      0.058    -0.000

   3   2p3/2 -3/2  -2   9     -35.58468015       -30276.146    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467732       -10092.189    -0.333
   3   2p1/2 -1/2   1   5     -36.10496779       -53013.439     0.332
   3   2p3/2  1/2  -2   7     -35.58467448        10091.912     0.333
   3   2p1/2  1/2   1   2     -36.10497057        53013.706    -0.332
   3   2p3/2  3/2  -2   2     -35.58467165        30276.156     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92791874       -25384.350    -1.000
   3   3s1/2  1/2  -1   3      -3.92789073        25384.333     1.000
                                                     -0.017     0.000

   3   3p3/2 -3/2  -2  14      -2.01053591        -3598.298    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052676        -1199.884    -0.333
   3   3p1/2 -1/2   1   5      -2.07192641        -6320.086     0.333
   3   3p3/2  1/2  -2   3      -2.01051761         1198.980     0.334
   3   3p1/2  1/2   1   3      -2.07193559         6320.994    -0.333
   3   3p3/2  3/2  -2   3      -2.01050846         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.043
                                      (S)             0.043
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000009

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20234343     -2312158.843    -0.990
   4   1s1/2  1/2  -1   1    -430.20234321      2312158.846     0.990
                                                      0.003    -0.000

   4   2s1/2 -1/2  -1   7     -48.04799336      -209108.677    -0.998
   4   2s1/2  1/2  -1   2     -48.04797854       209108.758     0.998
                                                      0.082    -0.000

   4   2p3/2 -3/2  -2   9     -40.10259498       -35186.410    -0.998
   4   2p3/2 -1/2  -2   3     -40.10259109       -11728.987    -0.333
   4   2p1/2 -1/2   1   5     -40.73617754       -61882.718     0.332
   4   2p3/2  1/2  -2   7     -40.10258721        11728.625     0.333
   4   2p1/2  1/2   1   2     -40.73618134        61883.066    -0.332
   4   2p3/2  3/2  -2   2     -40.10258332        35186.424     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48773082       -29938.281    -1.000
   4   3s1/2  1/2  -1   3      -4.48769579        29938.248     1.000
                                                     -0.033     0.000

   4   3p3/2 -3/2  -2  13      -2.38082945        -4283.973    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081806        -1428.527    -0.333
   4   3p1/2 -1/2   1   5      -2.45750355        -7561.041     0.333
   4   3p3/2  1/2  -2   3      -2.38080668         1427.454     0.334
   4   3p1/2  1/2   1   3      -2.45751498         7562.122    -0.333
   4   3p3/2  3/2  -2   3      -2.38079530         4283.966     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.051
                                      (S)             0.051
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000004

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220558     -1761353.449    -0.992
   5   1s1/2  1/2  -1   1    -355.65220548      1761353.450     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530550      -154128.536    -0.999
   5   2s1/2  1/2  -1   2     -38.16530458       154128.541     0.999
                                                      0.005    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789342       -25845.786    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789317        -8615.275    -0.333
   5   2p1/2 -1/2   1   5     -31.72088012       -45066.873     0.332
   5   2p3/2  1/2  -2   2     -31.29789291         8615.249     0.333
   5   2p1/2  1/2   1   2     -31.72088037        45066.898    -0.332
   5   2p3/2  3/2  -2   1     -31.29789266        25845.787     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524585       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524307        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110788        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110694         -992.094    -0.333
   5   3p1/2 -1/2   1   5      -1.70940034        -5203.720     0.333
   5   3p3/2  1/2  -2   2      -1.66110600          991.996     0.333
   5   3p1/2  1/2   1   2      -1.70940128         5203.817    -0.333
   5   3p3/2  3/2  -2   2      -1.66110506         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.005
                                      (S)             0.005
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000003

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05973115     -2023733.745    -0.991
   6   1s1/2  1/2  -1   1    -392.05973107      2023733.745     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574349      -180158.163    -0.998
   6   2s1/2  1/2  -1   2     -43.01574555       180158.151     0.998
                                                     -0.012     0.000

   6   2p3/2 -3/2  -2   9     -35.61972276       -30275.968    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972330       -10091.963    -0.333
   6   2p1/2 -1/2   1   5     -36.14001303       -53013.256     0.332
   6   2p3/2  1/2  -2   7     -35.61972383        10092.015     0.333
   6   2p1/2  1/2   1   2     -36.14001251        53013.207    -0.332
   6   2p3/2  3/2  -2   2     -35.61972436        30275.966     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773631       -25419.123    -1.000
   6   3s1/2  1/2  -1   3      -3.95774157        25419.127     1.000
                                                      0.004    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866327        -3606.823    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866497        -1202.191    -0.333
   6   3p1/2 -1/2   1   5      -2.10025147        -6335.118     0.333
   6   3p3/2  1/2  -2   2      -2.03866666         1202.358     0.333
   6   3p1/2  1/2   1   2      -2.10024976         6334.949    -0.333
   6   3p3/2  3/2  -2   2      -2.03866836         3606.824     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.007
                                      (S)            -0.008
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22300885     -2312162.920    -0.990
   7   1s1/2  1/2  -1   1    -430.22300921      2312162.909     0.990
                                                     -0.012     0.000

   7   2s1/2 -1/2  -1   7     -48.06716228      -209110.795    -0.998
   7   2s1/2  1/2  -1   2     -48.06723312       209110.401     0.998
                                                     -0.394     0.000

   7   2p3/2 -3/2  -2   9     -40.12187984       -35186.945    -0.998
   7   2p3/2 -1/2  -2   4     -40.12189834       -11728.109    -0.333
   7   2p1/2 -1/2   1   5     -40.75551734       -61884.593     0.332
   7   2p3/2  1/2  -2   3     -40.12191684        11729.832     0.333
   7   2p1/2  1/2   1   3     -40.75549925        61882.938    -0.332
   7   2p3/2  3/2  -2   2     -40.12193534        35186.878     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50493529       -29955.169    -1.000
   7   3s1/2  1/2  -1   3      -4.50510125        29955.342     1.000
                                                      0.172    -0.000

   7   3p3/2 -3/2  -2  14      -2.39713280        -4288.552    -1.000
   7   3p3/2 -1/2  -2   3      -2.39718648        -1426.998    -0.335
   7   3p1/2 -1/2   1   5      -2.47403957        -7571.891     0.335
   7   3p3/2  1/2  -2   3      -2.39724023         1432.065     0.331
   7   3p1/2  1/2   1   3      -2.47398557         7566.785    -0.331
   7   3p3/2  3/2  -2   3      -2.39729406         4288.591     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.233
                                      (S)            -0.234
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000015


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539476
                  INT       -0.0362539476     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000010313
                  INT       -0.0000010313     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001494
                  INT        0.0000001494     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037341649
                  INT       -0.0037341649     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000423009
                  INT       -0.0000423009     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000956
                  INT       -0.0000000956     RAT   1.0000000000
 IT   3  charge   DNS        0.0111533636
                  INT        0.0111533636     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000529482
                  INT       -0.0000529482     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000008677
                  INT        0.0000008677     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437384
                  INT        0.0115437384     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000410518
                  INT       -0.0000410518     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000395
                  INT        0.0000000395     RAT   0.9999999988
 IT   5  charge   DNS       -0.0637696360
                  INT       -0.0637696360     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000106342
                  INT       -0.0000106342     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000004329
                  INT       -0.0000004329     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686339747
                  INT       -0.0686339747     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000005661
                  INT       -0.0000005661     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000021915
                  INT       -0.0000021915     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119170
                  INT       -0.0620119170     RAT   1.0000000000
 IT   7  spin     DNS        0.0000725687
                  INT        0.0000725687     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000104911
                  INT       -0.0000104911     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199999790
 <SCF>:     TOTDOSEF    25.4202999189  TOTDOSEFX   25.4202999189

 <CHRDNS>:  TOTNOS       9.0199999790  DQ          -0.0000000210
 <CHRDNS>:  TOTDOS      25.4202999189  TOTDOSX     25.4202999189


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000002 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.00
  p    1.2469   1.5299    0.0005  -0.0000   0.00001 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0007   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0015   0.0000  -0.00001 -0.00000    -0.02 v+c   -0.02
 E_band         1.28329788 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.02
  p    1.9442   0.6502    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0087  -0.0002   0.00063 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0002   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0082  -0.0003   0.00062 -0.00000    -0.04 v+c   -0.02
 E_band         2.24111164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.05 s      0.04
  p    1.7970   0.7175    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0010  -0.0005   0.00017  0.00001     0.00 cor    0.04
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0004  -0.0005   0.00017  0.00001    -0.05 v+c   -0.01
 E_band         2.88500339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.06 s      0.05
  p    1.7422   0.7619    0.0004  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0033  -0.0006   0.00002  0.00001     0.00 cor    0.05
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0039  -0.0006   0.00002  0.00001    -0.05 v+c   -0.00
 E_band         3.50639193 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.3904   0.7388    0.0004  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0043  -0.0000  -0.00021 -0.00000    -0.00 cor    0.01
  f    0.2859   0.0697    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0049  -0.0001  -0.00022 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751874 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3435   0.7949    0.0004  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0077   0.0001  -0.00026 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0083   0.0001  -0.00027 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728358 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.13 s     -0.23
  p    1.3429   0.8247    0.0004   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0183   0.0024   0.00077 -0.00004    -0.03 cor   -0.23
  f    0.2630   0.0637    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0189   0.0025   0.00076 -0.00004     0.10 v+c   -0.13
 E_band         3.44094108 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0003           -0.00001
 E_band         4.88219692 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787269001821     
 <SCF>:   QEL    21.894006451069789     
 <SCF>:   QEL    22.983932206657876     
 <SCF>:   QEL    24.059624656766008     
 <SCF>:   QEL    21.944834869051288     
 <SCF>:   QEL    23.034456923201979     
 <SCF>:   QEL    24.114501851464983     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.9073D-06     B =  1.8628D-06
     rms-error for type  2:  V =  3.0492D-06     B =  3.3893D-06
     rms-error for type  3:  V =  1.4951D-06     B =  1.0741D-05
     rms-error for type  4:  V =  2.2977D-06     B =  1.2652D-05
     rms-error for type  5:  V =  3.0093D-06     B =  3.2760D-06
     rms-error for type  6:  V =  1.2674D-06     B =  5.3143D-06
     rms-error for type  7:  V =  3.5385D-06     B =  1.3454D-05
     iter. 147     average:  V =  3.5385D-06     B =  1.3454D-05

     execution time for last iteration        13.230 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 147 ERR 0.354E-05 0.135E-04 EF  0.70186  0.00000 D  25.420 M   0.0003  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993976
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202334     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652203     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059729     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222995     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067193     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755502
          Cr     7  24   2  p  3/2     -40.121902     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648029      -345271.030    -0.997
   1   1s1/2  1/2  -1   1    -109.38648011       345271.030     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092520       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092500        23335.479     1.000
                                                     -0.000     0.000

   1   2p3/2 -3/2  -2  18      -3.96165729        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165721        -1181.171    -0.333
   1   2p1/2 -1/2   1   6      -3.99397562        -6004.535     0.333
   1   2p3/2  1/2  -2   2      -3.96165713         1181.157     0.333
   1   2p1/2  1/2   1   2      -3.99397571         6004.550    -0.333
   1   2p3/2  3/2  -2   2      -3.96165705         3543.492     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    -355.61308124     -1761355.938    -0.992
   2   1s1/2  1/2  -1   1    -355.61308116      1761355.938     0.992
                                                      0.001    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322689      -154130.399    -0.999
   2   2s1/2  1/2  -1   2     -38.12322288       154130.420     0.999
                                                      0.022    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612679       -25846.609    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612573        -8615.591    -0.333
   2   2p1/2 -1/2   1   5     -31.67912817       -45068.301     0.332
   2   2p3/2  1/2  -2   6     -31.25612466         8615.482     0.333
   2   2p1/2  1/2   1   2     -31.67912922        45068.406    -0.332
   2   2p3/2  3/2  -2   2     -31.25612359        25846.613     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140504       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139317        21216.323     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62976035        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975642         -988.584    -0.333
   2   3p1/2 -1/2   1   5      -1.67782197        -5184.840     0.333
   2   3p3/2  1/2  -2   3      -1.62975250          988.176     0.333
   2   3p1/2  1/2   1   3      -1.67782590         5185.248    -0.333
   2   3p3/2  3/2  -2   3      -1.62974857         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.020
                                      (S)             0.020
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000010

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534569     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534556      2023733.280     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059654      -180158.095    -0.998
   3   2s1/2  1/2  -1   2     -42.98058845       180158.139     0.998
                                                      0.044    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467609       -30276.146    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467395       -10092.154    -0.333
   3   2p1/2 -1/2   1   5     -36.10496508       -53013.468     0.332
   3   2p3/2  1/2  -2   3     -35.58467182        10091.946     0.333
   3   2p1/2  1/2   1   2     -36.10496717        53013.669    -0.332
   3   2p3/2  3/2  -2   2     -35.58466968        30276.153     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92791519       -25384.346    -1.000
   3   3s1/2  1/2  -1   3      -3.92789411        25384.333     1.000
                                                     -0.013     0.000

   3   3p3/2 -3/2  -2  14      -2.01053243        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052554        -1199.772    -0.333
   3   3p1/2 -1/2   1   5      -2.07192745        -6320.198     0.333
   3   3p3/2  1/2  -2   3      -2.01051865         1199.092     0.334
   3   3p1/2  1/2   1   3      -2.07193435         6320.881    -0.333
   3   3p3/2  3/2  -2   3      -2.01051177         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.032
                                      (S)             0.032
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000007

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233372     -2312158.833    -0.990
   4   1s1/2  1/2  -1   1    -430.20233355      2312158.835     0.990
                                                      0.002    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798790      -209108.679    -0.998
   4   2s1/2  1/2  -1   2     -48.04797831       209108.731     0.998
                                                      0.053    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258934       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258682       -11728.922    -0.333
   4   2p1/2 -1/2   1   5     -40.73617456       -61882.774     0.332
   4   2p3/2  1/2  -2   2     -40.10258430        11728.687     0.333
   4   2p1/2  1/2   1   2     -40.73617703        61883.000    -0.332
   4   2p3/2  3/2  -2   2     -40.10258178        35186.418     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48772458       -29938.274    -1.000
   4   3s1/2  1/2  -1   3      -4.48770185        29938.253     1.000
                                                     -0.021     0.000

   4   3p3/2 -3/2  -2  13      -2.38082334        -4283.972    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081595        -1428.338    -0.333
   4   3p1/2 -1/2   1   5      -2.45750543        -7561.230     0.333
   4   3p3/2  1/2  -2   3      -2.38080856         1427.641     0.333
   4   3p1/2  1/2   1   3      -2.45751285         7561.932    -0.333
   4   3p3/2  3/2  -2   3      -2.38080117         4283.967     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.033
                                      (S)             0.034
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000003

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220326     -1761353.447    -0.992
   5   1s1/2  1/2  -1   1    -355.65220317      1761353.447     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530467      -154128.535    -0.999
   5   2s1/2  1/2  -1   2     -38.16530417       154128.537     0.999
                                                      0.002    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789247       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789233        -8615.269    -0.333
   5   2p1/2 -1/2   1   5     -31.72087937       -45066.877     0.332
   5   2p3/2  1/2  -2   2     -31.29789218         8615.254     0.333
   5   2p1/2  1/2   1   2     -31.72087952        45066.892    -0.332
   5   2p3/2  3/2  -2   1     -31.29789203        25845.786     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524516       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524362        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110719        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110667         -992.072    -0.333
   5   3p1/2 -1/2   1   5      -1.70940048        -5203.741     0.333
   5   3p3/2  1/2  -2   2      -1.66110614          992.018     0.333
   5   3p1/2  1/2   1   2      -1.70940100         5203.795    -0.333
   5   3p3/2  3/2  -2   2      -1.66110562         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000002

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972885     -2023733.742    -0.991
   6   1s1/2  1/2  -1   1    -392.05972878      2023733.742     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574353      -180158.158    -0.998
   6   2s1/2  1/2  -1   2     -43.01574494       180158.150     0.998
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2   9     -35.61972253       -30275.967    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972290       -10091.971    -0.333
   6   2p1/2 -1/2   1   5     -36.14001245       -53013.247     0.332
   6   2p3/2  1/2  -2   2     -35.61972326        10092.006     0.333
   6   2p1/2  1/2   1   2     -36.14001209        53013.213    -0.332
   6   2p3/2  3/2  -2   2     -35.61972362        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773716       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774076        25419.127     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866407        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866523        -1202.217    -0.333
   6   3p1/2 -1/2   1   5      -2.10025120        -6335.091     0.333
   6   3p3/2  1/2  -2   2      -2.03866639         1202.332     0.333
   6   3p1/2  1/2   1   2      -2.10025003         6334.976    -0.333
   6   3p3/2  3/2  -2   2      -2.03866755         3606.824     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299502     -2312162.905    -0.990
   7   1s1/2  1/2  -1   1    -430.22299529      2312162.896     0.990
                                                     -0.009     0.000

   7   2s1/2 -1/2  -1   7     -48.06716580      -209110.732    -0.998
   7   2s1/2  1/2  -1   2     -48.06722010       209110.429     0.998
                                                     -0.302     0.000

   7   2p3/2 -3/2  -2   9     -40.12188055       -35186.933    -0.998
   7   2p3/2 -1/2  -2   4     -40.12189473       -11728.309    -0.333
   7   2p1/2 -1/2   1   5     -40.75550937       -61884.393     0.332
   7   2p3/2  1/2  -2   3     -40.12190891        11729.629     0.333
   7   2p1/2  1/2   1   2     -40.75549550        61883.124    -0.332
   7   2p3/2  3/2  -2   2     -40.12192309        35186.882     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50495453       -29955.186    -1.000
   7   3s1/2  1/2  -1   3      -4.50508170        29955.318     1.000
                                                      0.132    -0.000

   7   3p3/2 -3/2  -2  14      -2.39715149        -4288.556    -1.000
   7   3p3/2 -1/2  -2   3      -2.39719263        -1427.587    -0.335
   7   3p1/2 -1/2   1   5      -2.47403305        -7571.296     0.334
   7   3p3/2  1/2  -2   3      -2.39723381         1431.469     0.332
   7   3p1/2  1/2   1   3      -2.47399167         7567.384    -0.332
   7   3p3/2  3/2  -2   3      -2.39727504         4288.586     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.178
                                      (S)            -0.179
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000012


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539565
                  INT       -0.0362539565     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000009291
                  INT       -0.0000009291     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000001147
                  INT        0.0000001147     RAT   0.9999999998
 IT   2  charge   DNS       -0.0037341569
                  INT       -0.0037341569     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000320954
                  INT       -0.0000320954     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001054
                  INT       -0.0000001054     RAT   1.0000000000
 IT   3  charge   DNS        0.0111533197
                  INT        0.0111533197     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000404493
                  INT       -0.0000404493     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000006572
                  INT        0.0000006572     RAT   1.0000000000
 IT   4  charge   DNS        0.0115436900
                  INT        0.0115436900     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000319641
                  INT       -0.0000319641     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000670
                  INT        0.0000000670     RAT   0.9999999998
 IT   5  charge   DNS       -0.0637696692
                  INT       -0.0637696692     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000086484
                  INT       -0.0000086484     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000003369
                  INT       -0.0000003369     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686340312
                  INT       -0.0686340312     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000014384
                  INT       -0.0000014384     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000016584
                  INT       -0.0000016584     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119776
                  INT       -0.0620119776     RAT   1.0000000000
 IT   7  spin     DNS        0.0000540983
                  INT        0.0000540983     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000080318
                  INT       -0.0000080318     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200005569
 <SCF>:     TOTDOSEF    25.4203050278  TOTDOSEFX   25.4203050278

 <CHRDNS>:  TOTNOS       9.0200005569  DQ           0.0000005569
 <CHRDNS>:  TOTDOS      25.4203050278  TOTDOSX     25.4203050278


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000056 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70186462


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.2469   1.5299    0.0004  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0006   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0011   0.0000  -0.00001 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329782 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.9442   0.6502    0.0002  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0067  -0.0002   0.00048 -0.00000     0.00 cor    0.02
  f    0.3567   0.0667    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0063  -0.0002   0.00048 -0.00000    -0.03 v+c   -0.01
 E_band         2.24111168 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    1.7970   0.7175    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0008  -0.0004   0.00014  0.00001     0.00 cor    0.03
  f    0.3465   0.0635    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0004  -0.0004   0.00014  0.00001    -0.04 v+c   -0.01
 E_band         2.88500339 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.04 s      0.03
  p    1.7422   0.7619    0.0003  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0023  -0.0004   0.00003  0.00000     0.00 cor    0.03
  f    0.3353   0.0606    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0027  -0.0004   0.00003  0.00000    -0.04 v+c   -0.01
 E_band         3.50639180 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3904   0.7388    0.0003  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0032  -0.0000  -0.00016 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0036  -0.0000  -0.00017 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751870 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.01
  p    1.3435   0.7949    0.0003  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0058   0.0001  -0.00020 -0.00001    -0.00 cor   -0.01
  f    0.2742   0.0666    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0063   0.0001  -0.00021 -0.00001    -0.00 v+c   -0.01
 E_band         2.78728341 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.10 s     -0.18
  p    1.3429   0.8247    0.0003   0.0000  -0.00001 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0140   0.0018   0.00058 -0.00003    -0.02 cor   -0.18
  f    0.2630   0.0637    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0145   0.0019   0.00057 -0.00003     0.08 v+c   -0.10
 E_band         3.44094133 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0002           -0.00001
 E_band         4.88219684 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787196859285     
 <SCF>:   QEL    21.894006534445698     
 <SCF>:   QEL    22.983932327908978     
 <SCF>:   QEL    24.059624457850365     
 <SCF>:   QEL    21.944834971001448     
 <SCF>:   QEL    23.034456672483511     
 <SCF>:   QEL    24.114502256460071     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01074   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01074   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01074   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01074   0.00753
       5   721  22  21.94483  -0.05517  -0.00000    2   0.01074  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01074  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01074  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.0650D-06     B =  1.3864D-06
     rms-error for type  2:  V =  3.3851D-06     B =  3.6272D-06
     rms-error for type  3:  V =  3.2954D-06     B =  9.1229D-06
     rms-error for type  4:  V =  8.7305D-07     B =  1.2120D-05
     rms-error for type  5:  V =  1.1003D-06     B =  1.1654D-06
     rms-error for type  6:  V =  2.9428D-06     B =  3.4581D-06
     rms-error for type  7:  V =  5.2004D-06     B =  9.9065D-06
     iter. 148     average:  V =  5.2004D-06     B =  1.2120D-05

     execution time for last iteration        13.233 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 148 ERR 0.520E-05 0.121E-04 EF  0.70186 -0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993974
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679127
          Ti     2  22   2  p  3/2     -31.256123     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025337     2     2    core     -
          V      3  23   2  s  1/2     -42.980590     2     4    core     -
          V      3  23   2  p  1/2     -36.104963
          V      3  23   2  p  3/2     -35.584670     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202322     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047980     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736172
          Cr     4  24   2  p  3/2     -40.102582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652199     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165303     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720878
          Ti     5  22   2  p  3/2     -31.297891     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059725     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222976     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067187     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755495
          Cr     7  24   2  p  3/2     -40.121894     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647953      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38647938       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092397       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75092379        23335.478     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165607        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165600        -1181.170    -0.333
   1   2p1/2 -1/2   1   6      -3.99397442        -6004.536     0.333
   1   2p3/2  1/2  -2   2      -3.96165593         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397449         6004.549    -0.333
   1   2p3/2  3/2  -2   2      -3.96165586         3543.492     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    -355.61307459     -1761355.931    -0.992
   2   1s1/2  1/2  -1   1    -355.61307455      1761355.931     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322481      -154130.393    -0.999
   2   2s1/2  1/2  -1   2     -38.12322181       154130.409     0.999
                                                      0.016    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612429       -25846.607    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612349        -8615.577    -0.333
   2   2p1/2 -1/2   1   5     -31.67912617       -45068.311     0.332
   2   2p3/2  1/2  -2   6     -31.25612270         8615.495     0.333
   2   2p1/2  1/2   1   2     -31.67912695        45068.390    -0.332
   2   2p3/2  3/2  -2   2     -31.25612190        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140359       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139470        21216.324     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975886        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975592         -988.533    -0.333
   2   3p1/2 -1/2   1   5      -1.67782246        -5184.891     0.333
   2   3p3/2  1/2  -2   3      -1.62975298          988.228     0.333
   2   3p1/2  1/2   1   3      -1.67782540         5185.197    -0.333
   2   3p3/2  3/2  -2   3      -1.62975004         2965.141     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   8    -392.02533711     -2023733.270    -0.991
   3   1s1/2  1/2  -1   1    -392.02533701      2023733.271     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059263      -180158.091    -0.998
   3   2s1/2  1/2  -1   2     -42.98058695       180158.122     0.998
                                                      0.031    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467179       -30276.144    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467030       -10092.122    -0.333
   3   2p1/2 -1/2   1   5     -36.10496200       -53013.494     0.332
   3   2p3/2  1/2  -2   6     -35.58466880        10091.976     0.333
   3   2p1/2  1/2   1   2     -36.10496347        53013.635    -0.332
   3   2p3/2  3/2  -2   2     -35.58466730        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92791193       -25384.343    -1.000
   3   3s1/2  1/2  -1   3      -3.92789714        25384.334     1.000
                                                     -0.009     0.000

   3   3p3/2 -3/2  -2  14      -2.01052921        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052438        -1199.670    -0.333
   3   3p1/2 -1/2   1   5      -2.07192834        -6320.299     0.333
   3   3p3/2  1/2  -2   3      -2.01051955         1199.193     0.333
   3   3p1/2  1/2   1   3      -2.07193318         6320.779    -0.333
   3   3p3/2  3/2  -2   3      -2.01051472         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.022
                                      (S)             0.023
  *********************************************************


          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    -430.20232181     -2312158.819    -0.990
   4   1s1/2  1/2  -1   1    -430.20232169      2312158.820     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798255      -209108.676    -0.998
   4   2s1/2  1/2  -1   2     -48.04797745       209108.703     0.998
                                                      0.028    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258354       -35186.408    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258220       -11728.866    -0.333
   4   2p1/2 -1/2   1   5     -40.73617103       -61882.820     0.332
   4   2p3/2  1/2  -2   6     -40.10258086        11728.741     0.333
   4   2p1/2  1/2   1   2     -40.73617234        61882.940    -0.332
   4   2p3/2  3/2  -2   2     -40.10257951        35186.412     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48771915       -29938.268    -1.000
   4   3s1/2  1/2  -1   3      -4.48770702        29938.258     1.000
                                                     -0.010     0.000

   4   3p3/2 -3/2  -2  13      -2.38081801        -4283.970    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081406        -1428.176    -0.333
   4   3p1/2 -1/2   1   5      -2.45750698        -7561.394     0.333
   4   3p3/2  1/2  -2   3      -2.38081010         1427.803     0.333
   4   3p1/2  1/2   1   3      -2.45751095         7561.769    -0.333
   4   3p3/2  3/2  -2   3      -2.38080615         4283.968     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.018
                                      (S)             0.018
  *********************************************************


          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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219901     -1761353.442    -0.992
   5   1s1/2  1/2  -1   1    -355.65219893      1761353.442     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530324      -154128.531    -0.999
   5   2s1/2  1/2  -1   1     -38.16530300       154128.532     0.999
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789077       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789070        -8615.265    -0.333
   5   2p1/2 -1/2   1   6     -31.72087779       -45066.879     0.332
   5   2p3/2  1/2  -2   2     -31.29789063         8615.258     0.333
   5   2p1/2  1/2   1   2     -31.72087787        45066.886    -0.332
   5   2p3/2  3/2  -2   1     -31.29789055        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524455       -21263.479    -1.000
   5   3s1/2  1/2  -1   2      -3.39524383        21263.479     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110660        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110635         -992.058    -0.333
   5   3p1/2 -1/2   1   5      -1.70940043        -5203.755     0.333
   5   3p3/2  1/2  -2   2      -1.66110610          992.032     0.333
   5   3p1/2  1/2   1   2      -1.70940068         5203.781    -0.333
   5   3p3/2  3/2  -2   2      -1.66110585         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972465     -2023733.736    -0.991
   6   1s1/2  1/2  -1   1    -392.05972459      2023733.736     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574272      -180158.153    -0.998
   6   2s1/2  1/2  -1   2     -43.01574412       180158.145     0.998
                                                     -0.008     0.000

   6   2p3/2 -3/2  -2   9     -35.61972139       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972174       -10091.971    -0.333
   6   2p1/2 -1/2   1   5     -36.14001127       -53013.245     0.332
   6   2p3/2  1/2  -2   2     -35.61972210        10092.006     0.333
   6   2p1/2  1/2   1   2     -36.14001092        53013.211    -0.332
   6   2p3/2  3/2  -2   2     -35.61972246        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773710       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774067        25419.127     1.000
                                                      0.003    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866400        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866515        -1202.218    -0.333
   6   3p1/2 -1/2   1   5      -2.10025111        -6335.091     0.333
   6   3p3/2  1/2  -2   2      -2.03866630         1202.331     0.333
   6   3p1/2  1/2   1   2      -2.10024995         6334.976    -0.333
   6   3p3/2  3/2  -2   2      -2.03866745         3606.824     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: -0.00000001

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22297626     -2312162.885    -0.990
   7   1s1/2  1/2  -1   1    -430.22297644      2312162.878     0.990
                                                     -0.006     0.000

   7   2s1/2 -1/2  -1   7     -48.06716763      -209110.662    -0.998
   7   2s1/2  1/2  -1   2     -48.06720547       209110.451     0.998
                                                     -0.211     0.000

   7   2p3/2 -3/2  -2   9     -40.12187922       -35186.919    -0.998
   7   2p3/2 -1/2  -2   3     -40.12188910       -11728.507    -0.333
   7   2p1/2 -1/2   1   5     -40.75549938       -61884.191     0.332
   7   2p3/2  1/2  -2   3     -40.12189898        11729.427     0.333
   7   2p1/2  1/2   1   2     -40.75548971        61883.307    -0.332
   7   2p3/2  3/2  -2   2     -40.12190887        35186.884     0.998
                                                      0.001     0.000

   7   3s1/2 -1/2  -1  11      -4.50497356       -29955.202    -1.000
   7   3s1/2  1/2  -1   3      -4.50506216        29955.294     1.000
                                                      0.093    -0.000

   7   3p3/2 -3/2  -2  14      -2.39716996        -4288.560    -1.000
   7   3p3/2 -1/2  -2   3      -2.39719863        -1428.173    -0.334
   7   3p1/2 -1/2   1   5      -2.47402646        -7570.704     0.334
   7   3p3/2  1/2  -2   3      -2.39722732         1430.878     0.332
   7   3p1/2  1/2   1   3      -2.47399764         7567.978    -0.332
   7   3p3/2  3/2  -2   3      -2.39725603         4288.580     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.124
                                      (S)            -0.124
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000008


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539408
                  INT       -0.0362539408     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007951
                  INT       -0.0000007951     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000809
                  INT        0.0000000809     RAT   0.9999999999
 IT   2  charge   DNS       -0.0037341865
                  INT       -0.0037341865     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000222363
                  INT       -0.0000222363     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001052
                  INT       -0.0000001052     RAT   0.9999999999
 IT   3  charge   DNS        0.0111533430
                  INT        0.0111533430     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000283752
                  INT       -0.0000283752     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000004548
                  INT        0.0000004548     RAT   1.0000000001
 IT   4  charge   DNS        0.0115437462
                  INT        0.0115437462     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000230244
                  INT       -0.0000230244     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000808
                  INT        0.0000000808     RAT   1.0000000003
 IT   5  charge   DNS       -0.0637696262
                  INT       -0.0637696262     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000065958
                  INT       -0.0000065958     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002365
                  INT       -0.0000002365     RAT   0.9999999999
 IT   6  charge   DNS       -0.0686339849
                  INT       -0.0686339849     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000018685
                  INT       -0.0000018685     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000011670
                  INT       -0.0000011670     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119352
                  INT       -0.0620119352     RAT   1.0000000000
 IT   7  spin     DNS        0.0000363651
                  INT        0.0000363651     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000056163
                  INT       -0.0000056163     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199999585
 <SCF>:     TOTDOSEF    25.4203165013  TOTDOSEFX   25.4203165013

 <CHRDNS>:  TOTNOS       9.0199999585  DQ          -0.0000000415
 <CHRDNS>:  TOTDOS      25.4203165013  TOTDOSX     25.4203165013


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000004 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70186462


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.2469   1.5299    0.0003  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0008  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329780 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.9442   0.6502    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0047  -0.0001   0.00034 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0045  -0.0001   0.00034 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.7970   0.7175    0.0002  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0007  -0.0003   0.00010  0.00000     0.00 cor    0.02
  f    0.3465   0.0635    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0004  -0.0003   0.00010  0.00000    -0.03 v+c   -0.01
 E_band         2.88500335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.7422   0.7619    0.0002  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0014  -0.0003   0.00003  0.00000     0.00 cor    0.02
  f    0.3353   0.0606    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0017  -0.0003   0.00003  0.00000    -0.03 v+c   -0.01
 E_band         3.50639179 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3904   0.7388    0.0002  -0.0000  -0.00001  0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0022  -0.0000  -0.00011 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0025  -0.0000  -0.00012 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751888 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.01
  p    1.3435   0.7949    0.0002  -0.0000  -0.00001 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0041   0.0001  -0.00014 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0044   0.0000  -0.00015 -0.00000    -0.00 v+c   -0.01
 E_band         2.78728359 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.07 s     -0.12
  p    1.3429   0.8247    0.0002   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0099   0.0013   0.00039 -0.00002    -0.01 cor   -0.12
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0102   0.0013   0.00039 -0.00002     0.05 v+c   -0.07
 E_band         3.44094172 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0002           -0.00001
 E_band         4.88219705 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786943127336     
 <SCF>:   QEL    21.894005983529620     
 <SCF>:   QEL    22.983932157410592     
 <SCF>:   QEL    24.059624166312982     
 <SCF>:   QEL    21.944835313410451     
 <SCF>:   QEL    23.034456845195251     
 <SCF>:   QEL    24.114502434149983     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  7.4845D-07     B =  1.2857D-06
     rms-error for type  2:  V =  3.1915D-06     B =  3.8142D-06
     rms-error for type  3:  V =  3.0087D-06     B =  6.7674D-06
     rms-error for type  4:  V =  3.3522D-06     B =  1.0957D-05
     rms-error for type  5:  V =  2.6765D-06     B =  2.3935D-06
     rms-error for type  6:  V =  3.5352D-06     B =  6.8276D-07
     rms-error for type  7:  V =  2.7731D-06     B =  6.4018D-06
     iter. 149     average:  V =  3.5352D-06     B =  1.0957D-05

     execution time for last iteration        13.239 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 149 ERR 0.354E-05 0.110E-04 EF  0.70186  0.00000 D  25.420 M   0.0002  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386479     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993974
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613074     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123223     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679126
          Ti     2  22   2  p  3/2     -31.256123     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025337     2     2    core     -
          V      3  23   2  s  1/2     -42.980590     2     4    core     -
          V      3  23   2  p  1/2     -36.104963
          V      3  23   2  p  3/2     -35.584669     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202321     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047980     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736171
          Cr     4  24   2  p  3/2     -40.102581     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652199     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165303     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720878
          Ti     5  22   2  p  3/2     -31.297891     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059725     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222976     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067186     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755494
          Cr     7  24   2  p  3/2     -40.121894     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647946      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38647931       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092397       -23335.478    -1.000
   1   2s1/2  1/2  -1   2      -6.75092381        23335.478     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165606        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165600        -1181.170    -0.333
   1   2p1/2 -1/2   1   6      -3.99397443        -6004.537     0.333
   1   2p3/2  1/2  -2   5      -3.96165593         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397450         6004.548    -0.333
   1   2p3/2  3/2  -2   2      -3.96165587         3543.492     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    -355.61307417     -1761355.930    -0.992
   2   1s1/2  1/2  -1   1    -355.61307414      1761355.931     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322445      -154130.394    -0.999
   2   2s1/2  1/2  -1   2     -38.12322191       154130.408     0.999
                                                      0.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612395       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612327        -8615.571    -0.333
   2   2p1/2 -1/2   1   5     -31.67912607       -45068.317     0.332
   2   2p3/2  1/2  -2   6     -31.25612260         8615.502     0.333
   2   2p1/2  1/2   1   2     -31.67912673        45068.383    -0.332
   2   2p3/2  3/2  -2   2     -31.25612193        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140292       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139539        21216.324     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975818        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975570         -988.509    -0.333
   2   3p1/2 -1/2   1   5      -1.67782269        -5184.915     0.333
   2   3p3/2  1/2  -2   3      -1.62975321          988.251     0.333
   2   3p1/2  1/2   1   3      -1.67782518         5185.173    -0.333
   2   3p3/2  3/2  -2   3      -1.62975073         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          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   8    -392.02533660     -2023733.270    -0.991
   3   1s1/2  1/2  -1   1    -392.02533652      2023733.270     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059168      -180158.094    -0.998
   3   2s1/2  1/2  -1   2     -42.98058754       180158.117     0.998
                                                      0.022    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467097       -30276.145    -0.998
   3   2p3/2 -1/2  -2   3     -35.58466988       -10092.102    -0.333
   3   2p1/2 -1/2   1   5     -36.10496199       -53013.513     0.332
   3   2p3/2  1/2  -2   6     -35.58466879        10091.996     0.333
   3   2p1/2  1/2   1   2     -36.10496306        53013.615    -0.332
   3   2p3/2  3/2  -2   2     -35.58466769        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790992       -25384.342    -1.000
   3   3s1/2  1/2  -1   3      -3.92789916        25384.335     1.000
                                                     -0.007     0.000

   3   3p3/2 -3/2  -2  14      -2.01052724        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052373        -1199.606    -0.333
   3   3p1/2 -1/2   1   5      -2.07192900        -6320.364     0.333
   3   3p3/2  1/2  -2   3      -2.01052021         1199.258     0.333
   3   3p1/2  1/2   1   3      -2.07193253         6320.713    -0.333
   3   3p3/2  3/2  -2   3      -2.01051669         3598.295     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    -430.20232126     -2312158.819    -0.990
   4   1s1/2  1/2  -1   1    -430.20232117      2312158.819     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798086      -209108.683    -0.998
   4   2s1/2  1/2  -1   2     -48.04797876       209108.694     0.998
                                                      0.011    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258213       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258157       -11728.829    -0.333
   4   2p1/2 -1/2   1   5     -40.73617117       -61882.855     0.332
   4   2p3/2  1/2  -2   2     -40.10258101        11728.777     0.333
   4   2p1/2  1/2   1   2     -40.73617172        61882.905    -0.332
   4   2p3/2  3/2  -2   2     -40.10258046        35186.411     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48771564       -29938.265    -1.000
   4   3s1/2  1/2  -1   2      -4.48771055        29938.261     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  13      -2.38081459        -4283.970    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081292        -1428.068    -0.333
   4   3p1/2 -1/2   1   5      -2.45750813        -7561.502     0.333
   4   3p3/2  1/2  -2   2      -2.38081125         1427.911     0.333
   4   3p1/2  1/2   1   2      -2.45750981         7561.660    -0.333
   4   3p3/2  3/2  -2   2      -2.38080958         4283.969     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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219895     -1761353.442    -0.992
   5   1s1/2  1/2  -1   1    -355.65219888      1761353.442     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530316      -154128.531    -0.999
   5   2s1/2  1/2  -1   1     -38.16530301       154128.532     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789070       -25845.784    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789065        -8615.264    -0.333
   5   2p1/2 -1/2   1   6     -31.72087777       -45066.880     0.332
   5   2p3/2  1/2  -2   2     -31.29789060         8615.259     0.333
   5   2p1/2  1/2   1   2     -31.72087782        45066.885    -0.332
   5   2p3/2  3/2  -2   1     -31.29789055        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524441       -21263.479    -1.000
   5   3s1/2  1/2  -1   2      -3.39524398        21263.479     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110646        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110631         -992.052    -0.333
   5   3p1/2 -1/2   1   5      -1.70940049        -5203.760     0.333
   5   3p3/2  1/2  -2   2      -1.66110616          992.037     0.333
   5   3p1/2  1/2   1   2      -1.70940064         5203.776    -0.333
   5   3p3/2  3/2  -2   2      -1.66110601         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972455     -2023733.736    -0.991
   6   1s1/2  1/2  -1   1    -392.05972450      2023733.736     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574293      -180158.152    -0.998
   6   2s1/2  1/2  -1   2     -43.01574380       180158.147     0.998
                                                     -0.005     0.000

   6   2p3/2 -3/2  -2   9     -35.61972154       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972176       -10091.977    -0.333
   6   2p1/2 -1/2   1   5     -36.14001115       -53013.238     0.332
   6   2p3/2  1/2  -2   2     -35.61972198        10091.999     0.333
   6   2p1/2  1/2   1   2     -36.14001093        53013.218    -0.332
   6   2p3/2  3/2  -2   1     -35.61972220        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773778       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774000        25419.127     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866466        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866538        -1202.240    -0.333
   6   3p1/2 -1/2   1   5      -2.10025089        -6335.069     0.333
   6   3p3/2  1/2  -2   2      -2.03866609         1202.310     0.333
   6   3p1/2  1/2   1   2      -2.10025018         6334.998    -0.333
   6   3p3/2  3/2  -2   2      -2.03866680         3606.824     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22297572     -2312162.883    -0.990
   7   1s1/2  1/2  -1   1    -430.22297585      2312162.878     0.990
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -48.06717167      -209110.638    -0.998
   7   2s1/2  1/2  -1   2     -48.06720116       209110.474     0.998
                                                     -0.164     0.000

   7   2p3/2 -3/2  -2   9     -40.12188231       -35186.915    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189001       -11728.609    -0.333
   7   2p1/2 -1/2   1   5     -40.75549813       -61884.093     0.332
   7   2p3/2  1/2  -2   2     -40.12189771        11729.326     0.333
   7   2p1/2  1/2   1   2     -40.75549060        61883.404    -0.332
   7   2p3/2  3/2  -2   2     -40.12190541        35186.887     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50498338       -29955.212    -1.000
   7   3s1/2  1/2  -1   3      -4.50505240        29955.284     1.000
                                                      0.073    -0.000

   7   3p3/2 -3/2  -2  14      -2.39717950        -4288.562    -1.000
   7   3p3/2 -1/2  -2   3      -2.39720183        -1428.471    -0.334
   7   3p1/2 -1/2   1   5      -2.47402329        -7570.403     0.334
   7   3p3/2  1/2  -2   3      -2.39722417         1430.578     0.332
   7   3p1/2  1/2   1   3      -2.47400084         7568.280    -0.332
   7   3p3/2  3/2  -2   3      -2.39724653         4288.578     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.096
                                      (S)            -0.097
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362539465
                  INT       -0.0362539465     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007470
                  INT       -0.0000007470     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000630
                  INT        0.0000000630     RAT   1.0000000002
 IT   2  charge   DNS       -0.0037341779
                  INT       -0.0037341779     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000169979
                  INT       -0.0000169979     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001131
                  INT       -0.0000001131     RAT   1.0000000004
 IT   3  charge   DNS        0.0111533269
                  INT        0.0111533269     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000218586
                  INT       -0.0000218586     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003428
                  INT        0.0000003428     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437211
                  INT        0.0115437211     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000183367
                  INT       -0.0000183367     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000994
                  INT        0.0000000994     RAT   0.9999999999
 IT   5  charge   DNS       -0.0637696446
                  INT       -0.0637696446     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000056063
                  INT       -0.0000056063     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001898
                  INT       -0.0000001898     RAT   0.9999999999
 IT   6  charge   DNS       -0.0686340104
                  INT       -0.0686340104     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000024545
                  INT       -0.0000024545     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000008860
                  INT       -0.0000008860     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119780
                  INT       -0.0620119780     RAT   1.0000000000
 IT   7  spin     DNS        0.0000267727
                  INT        0.0000267727     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000043597
                  INT       -0.0000043597     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200002384
 <SCF>:     TOTDOSEF    25.4203158019  TOTDOSEFX   25.4203158019

 <CHRDNS>:  TOTNOS       9.0200002384  DQ           0.0000002384
 <CHRDNS>:  TOTDOS      25.4203158019  TOTDOSX     25.4203158019


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000024 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70186461


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.2469   1.5299    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0003   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0006  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329777 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.9442   0.6502    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0037  -0.0001   0.00026 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0035  -0.0001   0.00026 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111145 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    1.7970   0.7175    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0006  -0.0002   0.00009  0.00000     0.00 cor    0.02
  f    0.3465   0.0635    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0005  -0.0002   0.00009  0.00000    -0.02 v+c   -0.01
 E_band         2.88500335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.7422   0.7619    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0008  -0.0002   0.00004  0.00000     0.00 cor    0.01
  f    0.3353   0.0606    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0010  -0.0002   0.00004  0.00000    -0.02 v+c   -0.01
 E_band         3.50639177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0001  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0016  -0.0000  -0.00008 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0018  -0.0000  -0.00009 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751887 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0001  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0031   0.0000  -0.00011 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0033   0.0000  -0.00011 -0.00000    -0.00 v+c   -0.01
 E_band         2.78728356 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.05 s     -0.10
  p    1.3429   0.8247    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0077   0.0010   0.00030 -0.00002    -0.01 cor   -0.10
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0079   0.0010   0.00029 -0.00002     0.04 v+c   -0.06
 E_band         3.44094158 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0001           -0.00000
 E_band         4.88219698 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786935842285     
 <SCF>:   QEL    21.894006006661495     
 <SCF>:   QEL    22.983932234354675     
 <SCF>:   QEL    24.059624210664172     
 <SCF>:   QEL    21.944835355151781     
 <SCF>:   QEL    23.034456889226462     
 <SCF>:   QEL    24.114502184345415     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  5.6288D-07     B =  1.2248D-06
     rms-error for type  2:  V =  3.1759D-06     B =  4.4957D-06
     rms-error for type  3:  V =  3.7851D-06     B =  6.3527D-06
     rms-error for type  4:  V =  3.1974D-06     B =  1.0874D-05
     rms-error for type  5:  V =  3.6557D-06     B =  3.3202D-06
     rms-error for type  6:  V =  2.4719D-06     B =  3.9059D-07
     rms-error for type  7:  V =  3.4044D-06     B =  4.5257D-06
     iter. 150     average:  V =  3.7851D-06     B =  1.0874D-05

     execution time for last iteration        13.231 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 150 ERR 0.379E-05 0.109E-04 EF  0.70186 -0.00000 D  25.420 M   0.0001  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613075     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679127
          Ti     2  22   2  p  3/2     -31.256123     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025338     2     2    core     -
          V      3  23   2  s  1/2     -42.980590     2     4    core     -
          V      3  23   2  p  1/2     -36.104963
          V      3  23   2  p  3/2     -35.584670     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202323     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047980     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736172
          Cr     4  24   2  p  3/2     -40.102582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652200     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165303     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720878
          Ti     5  22   2  p  3/2     -31.297891     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059725     2     2    core     -
          V      6  23   2  s  1/2     -43.015743     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222979     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067187     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755496
          Cr     7  24   2  p  3/2     -40.121895     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647971      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38647956       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092415       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092399        23335.479     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165625        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165618        -1181.170    -0.333
   1   2p1/2 -1/2   1   6      -3.99397461        -6004.537     0.333
   1   2p3/2  1/2  -2   5      -3.96165612         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397468         6004.549    -0.333
   1   2p3/2  3/2  -2   2      -3.96165605         3543.492     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    -355.61307535     -1761355.932    -0.992
   2   1s1/2  1/2  -1   1    -355.61307531      1761355.932     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322485      -154130.395    -0.999
   2   2s1/2  1/2  -1   2     -38.12322217       154130.409     0.999
                                                      0.015    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612442       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612371        -8615.573    -0.333
   2   2p1/2 -1/2   1   5     -31.67912647       -45068.315     0.332
   2   2p3/2  1/2  -2   6     -31.25612300         8615.500     0.333
   2   2p1/2  1/2   1   2     -31.67912717        45068.386    -0.332
   2   2p3/2  3/2  -2   2     -31.25612228        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140313       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139519        21216.324     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975841        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975578         -988.517    -0.333
   2   3p1/2 -1/2   1   5      -1.67782264        -5184.908     0.333
   2   3p3/2  1/2  -2   3      -1.62975316          988.244     0.333
   2   3p1/2  1/2   1   3      -1.67782526         5185.181    -0.333
   2   3p3/2  3/2  -2   3      -1.62975054         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000007

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02533815     -2023733.271    -0.991
   3   1s1/2  1/2  -1   1    -392.02533807      2023733.272     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059251      -180158.095    -0.998
   3   2s1/2  1/2  -1   2     -42.98058781       180158.120     0.998
                                                      0.026    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467186       -30276.145    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467062       -10092.110    -0.333
   3   2p1/2 -1/2   1   5     -36.10496259       -53013.506     0.332
   3   2p3/2  1/2  -2   6     -35.58466937        10091.988     0.333
   3   2p1/2  1/2   1   2     -36.10496380        53013.623    -0.332
   3   2p3/2  3/2  -2   2     -35.58466813        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92791070       -25384.343    -1.000
   3   3s1/2  1/2  -1   3      -3.92789846        25384.335     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.01052801        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052401        -1199.629    -0.333
   3   3p1/2 -1/2   1   5      -2.07192880        -6320.341     0.333
   3   3p3/2  1/2  -2   3      -2.01052001         1199.234     0.333
   3   3p1/2  1/2   1   3      -2.07193281         6320.737    -0.333
   3   3p3/2  3/2  -2   3      -2.01051601         3598.294     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20232320     -2312158.821    -0.990
   4   1s1/2  1/2  -1   1    -430.20232310      2312158.821     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798203      -209108.683    -0.998
   4   2s1/2  1/2  -1   2     -48.04797876       209108.700     0.998
                                                      0.018    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258332       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258246       -11728.844    -0.333
   4   2p1/2 -1/2   1   5     -40.73617177       -61882.842     0.332
   4   2p3/2  1/2  -2   7     -40.10258159        11728.763     0.333
   4   2p1/2  1/2   1   2     -40.73617261        61882.920    -0.332
   4   2p3/2  3/2  -2   2     -40.10258073        35186.412     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48771704       -29938.266    -1.000
   4   3s1/2  1/2  -1   3      -4.48770921        29938.260     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  13      -2.38081596        -4283.970    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081340        -1428.110    -0.333
   4   3p1/2 -1/2   1   5      -2.45750772        -7561.460     0.333
   4   3p3/2  1/2  -2   2      -2.38081084         1427.869     0.333
   4   3p1/2  1/2   1   2      -2.45751029         7561.702    -0.333
   4   3p3/2  3/2  -2   2      -2.38080829         4283.969     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.012
                                      (S)             0.012
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219961     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65219953      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530343      -154128.532    -0.999
   5   2s1/2  1/2  -1   1     -38.16530325       154128.533     0.999
                                                      0.001    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789101       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789095        -8615.264    -0.333
   5   2p1/2 -1/2   1   6     -31.72087807       -45066.880     0.332
   5   2p3/2  1/2  -2   2     -31.29789089         8615.259     0.333
   5   2p1/2  1/2   1   2     -31.72087812        45066.885    -0.332
   5   2p3/2  3/2  -2   1     -31.29789084        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524450       -21263.479    -1.000
   5   3s1/2  1/2  -1   2      -3.39524398        21263.480     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110655        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110637         -992.054    -0.333
   5   3p1/2 -1/2   1   5      -1.70940052        -5203.759     0.333
   5   3p3/2  1/2  -2   2      -1.66110619          992.035     0.333
   5   3p1/2  1/2   1   2      -1.70940070         5203.777    -0.333
   5   3p3/2  3/2  -2   2      -1.66110601         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972510     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972505      2023733.737     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574297      -180158.153    -0.998
   6   2s1/2  1/2  -1   2     -43.01574401       180158.147     0.998
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2   9     -35.61972164       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972191       -10091.975    -0.333
   6   2p1/2 -1/2   1   5     -36.14001134       -53013.241     0.332
   6   2p3/2  1/2  -2   2     -35.61972217        10092.001     0.333
   6   2p1/2  1/2   1   2     -36.14001108        53013.216    -0.332
   6   2p3/2  3/2  -2   1     -35.61972243        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773759       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774022        25419.127     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866447        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866532        -1202.233    -0.333
   6   3p1/2 -1/2   1   5      -2.10025098        -6335.076     0.333
   6   3p3/2  1/2  -2   2      -2.03866617         1202.317     0.333
   6   3p1/2  1/2   1   2      -2.10025012         6334.991    -0.333
   6   3p3/2  3/2  -2   2      -2.03866702         3606.824     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22297872     -2312162.886    -0.990
   7   1s1/2  1/2  -1   1    -430.22297887      2312162.881     0.990
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -48.06717129      -209110.650    -0.998
   7   2s1/2  1/2  -1   2     -48.06720369       209110.469     0.998
                                                     -0.180     0.000

   7   2p3/2 -3/2  -2   9     -40.12188246       -35186.917    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189092       -11728.574    -0.333
   7   2p1/2 -1/2   1   5     -40.75549980       -61884.128     0.332
   7   2p3/2  1/2  -2   2     -40.12189938        11729.361     0.333
   7   2p1/2  1/2   1   2     -40.75549153        61883.371    -0.332
   7   2p3/2  3/2  -2   2     -40.12190784        35186.887     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50498002       -29955.209    -1.000
   7   3s1/2  1/2  -1   3      -4.50505585        29955.289     1.000
                                                      0.079    -0.000

   7   3p3/2 -3/2  -2  14      -2.39717623        -4288.561    -1.000
   7   3p3/2 -1/2  -2   3      -2.39720077        -1428.368    -0.334
   7   3p1/2 -1/2   1   5      -2.47402445        -7570.508     0.334
   7   3p3/2  1/2  -2   3      -2.39722532         1430.682     0.332
   7   3p1/2  1/2   1   3      -2.47399978         7568.175    -0.332
   7   3p3/2  3/2  -2   3      -2.39724989         4288.579     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.106
                                      (S)            -0.106
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539445
                  INT       -0.0362539445     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007532
                  INT       -0.0000007532     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000692
                  INT        0.0000000692     RAT   1.0000000000
 IT   2  charge   DNS       -0.0037341738
                  INT       -0.0037341738     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000188330
                  INT       -0.0000188330     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001079
                  INT       -0.0000001079     RAT   1.0000000000
 IT   3  charge   DNS        0.0111533393
                  INT        0.0111533393     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000241283
                  INT       -0.0000241283     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003825
                  INT        0.0000003825     RAT   0.9999999999
 IT   4  charge   DNS        0.0115437330
                  INT        0.0115437330     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000199246
                  INT       -0.0000199246     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000906
                  INT        0.0000000906     RAT   1.0000000005
 IT   5  charge   DNS       -0.0637696390
                  INT       -0.0637696390     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000059099
                  INT       -0.0000059099     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002058
                  INT       -0.0000002058     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686340003
                  INT       -0.0686340003     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000021803
                  INT       -0.0000021803     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000009834
                  INT       -0.0000009834     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119756
                  INT       -0.0620119756     RAT   1.0000000000
 IT   7  spin     DNS        0.0000302231
                  INT        0.0000302231     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047962
                  INT       -0.0000047962     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200001091
 <SCF>:     TOTDOSEF    25.4203149556  TOTDOSEFX   25.4203149556

 <CHRDNS>:  TOTNOS       9.0200001091  DQ           0.0000001091
 <CHRDNS>:  TOTDOS      25.4203149556  TOTDOSX     25.4203149556


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000011 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186461


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.2469   1.5299    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0007  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329776 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.9442   0.6502    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0040  -0.0001   0.00029 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0039  -0.0001   0.00029 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111149 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.03 s      0.02
  p    1.7970   0.7175    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0006  -0.0002   0.00009  0.00000     0.00 cor    0.02
  f    0.3465   0.0635    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0004  -0.0002   0.00009  0.00000    -0.02 v+c   -0.01
 E_band         2.88500335 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.7422   0.7619    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0010  -0.0002   0.00004  0.00000     0.00 cor    0.01
  f    0.3353   0.0606    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0013  -0.0002   0.00004  0.00000    -0.02 v+c   -0.01
 E_band         3.50639177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3904   0.7388    0.0002  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0018  -0.0000  -0.00009 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0021  -0.0000  -0.00010 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0002  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0034   0.0000  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0037   0.0000  -0.00013 -0.00000    -0.00 v+c   -0.01
 E_band         2.78728355 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.06 s     -0.11
  p    1.3429   0.8247    0.0002   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0084   0.0011   0.00033 -0.00002    -0.01 cor   -0.11
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0087   0.0011   0.00033 -0.00002     0.04 v+c   -0.06
 E_band         3.44094142 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0001           -0.00001
 E_band         4.88219693 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786953062884     
 <SCF>:   QEL    21.894006112213429     
 <SCF>:   QEL    22.983932250848600     
 <SCF>:   QEL    24.059624280695161     
 <SCF>:   QEL    21.944835352360972     
 <SCF>:   QEL    23.034456933836765     
 <SCF>:   QEL    24.114501985648825     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  3.4466D-07     B =  1.2027D-06
     rms-error for type  2:  V =  1.9377D-06     B =  4.1005D-06
     rms-error for type  3:  V =  3.5615D-06     B =  6.3858D-06
     rms-error for type  4:  V =  2.4536D-06     B =  1.0729D-05
     rms-error for type  5:  V =  3.6155D-06     B =  2.9604D-06
     rms-error for type  6:  V =  1.3993D-06     B =  4.2963D-07
     rms-error for type  7:  V =  4.4741D-06     B =  5.2295D-06
     iter. 151     average:  V =  4.4741D-06     B =  1.0729D-05

     execution time for last iteration        13.231 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 151 ERR 0.447E-05 0.107E-04 EF  0.70186 -0.00000 D  25.420 M   0.0001  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386480     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613076     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123224     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679127
          Ti     2  22   2  p  3/2     -31.256123     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025339     2     2    core     -
          V      3  23   2  s  1/2     -42.980590     2     4    core     -
          V      3  23   2  p  1/2     -36.104963
          V      3  23   2  p  3/2     -35.584670     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202324     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047981     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736172
          Cr     4  24   2  p  3/2     -40.102582     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652200     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165303     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720878
          Ti     5  22   2  p  3/2     -31.297891     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059725     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140011
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222979     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067188     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755496
          Cr     7  24   2  p  3/2     -40.121895     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38647987      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38647973       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092418       -23335.479    -1.000
   1   2s1/2  1/2  -1   2      -6.75092402        23335.479     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165628        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165622        -1181.170    -0.333
   1   2p1/2 -1/2   1   6      -3.99397465        -6004.537     0.333
   1   2p3/2  1/2  -2   5      -3.96165615         1181.158     0.333
   1   2p1/2  1/2   1   2      -3.99397471         6004.549    -0.333
   1   2p3/2  3/2  -2   2      -3.96165609         3543.492     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    -355.61307566     -1761355.932    -0.992
   2   1s1/2  1/2  -1   1    -355.61307562      1761355.932     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322493      -154130.395    -0.999
   2   2s1/2  1/2  -1   2     -38.12322232       154130.410     0.999
                                                      0.014    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612453       -25846.608    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612383        -8615.572    -0.333
   2   2p1/2 -1/2   1   5     -31.67912662       -45068.316     0.332
   2   2p3/2  1/2  -2   6     -31.25612314         8615.501     0.333
   2   2p1/2  1/2   1   2     -31.67912730        45068.385    -0.332
   2   2p3/2  3/2  -2   2     -31.25612245        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140304       -21216.326    -1.000
   2   3s1/2  1/2  -1   3      -3.36139531        21216.324     1.000
                                                     -0.002     0.000

   2   3p3/2 -3/2  -2  14      -1.62975832        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975576         -988.513    -0.333
   2   3p1/2 -1/2   1   5      -1.67782269        -5184.911     0.333
   2   3p3/2  1/2  -2   3      -1.62975321          988.248     0.333
   2   3p1/2  1/2   1   3      -1.67782524         5185.177    -0.333
   2   3p3/2  3/2  -2   3      -1.62975065         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000006

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02533862     -2023733.271    -0.991
   3   1s1/2  1/2  -1   1    -392.02533853      2023733.272     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059273      -180158.095    -0.998
   3   2s1/2  1/2  -1   2     -42.98058803       180158.121     0.998
                                                      0.025    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467210       -30276.145    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467086       -10092.110    -0.333
   3   2p1/2 -1/2   1   5     -36.10496283       -53013.507     0.332
   3   2p3/2  1/2  -2   6     -35.58466962        10091.989     0.333
   3   2p1/2  1/2   1   2     -36.10496405        53013.623    -0.332
   3   2p3/2  3/2  -2   2     -35.58466838        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92791073       -25384.343    -1.000
   3   3s1/2  1/2  -1   3      -3.92789849        25384.335     1.000
                                                     -0.008     0.000

   3   3p3/2 -3/2  -2  14      -2.01052803        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052403        -1199.629    -0.333
   3   3p1/2 -1/2   1   5      -2.07192883        -6320.341     0.333
   3   3p3/2  1/2  -2   3      -2.01052003         1199.234     0.333
   3   3p1/2  1/2   1   3      -2.07193284         6320.737    -0.333
   3   3p3/2  3/2  -2   3      -2.01051604         3598.295     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.019
                                      (S)             0.019
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000004

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20232360     -2312158.821    -0.990
   4   1s1/2  1/2  -1   1    -430.20232350      2312158.822     0.990
                                                      0.001    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798226      -209108.683    -0.998
   4   2s1/2  1/2  -1   2     -48.04797890       209108.701     0.998
                                                      0.018    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258357       -35186.409    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258268       -11728.845    -0.333
   4   2p1/2 -1/2   1   5     -40.73617197       -61882.841     0.332
   4   2p3/2  1/2  -2   7     -40.10258179        11728.762     0.333
   4   2p1/2  1/2   1   2     -40.73617284        61882.921    -0.332
   4   2p3/2  3/2  -2   2     -40.10258090        35186.412     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48771716       -29938.267    -1.000
   4   3s1/2  1/2  -1   3      -4.48770912        29938.260     1.000
                                                     -0.006     0.000

   4   3p3/2 -3/2  -2  13      -2.38081608        -4283.970    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081345        -1428.114    -0.333
   4   3p1/2 -1/2   1   5      -2.45750770        -7561.457     0.333
   4   3p3/2  1/2  -2   2      -2.38081082         1427.866     0.333
   4   3p1/2  1/2   1   2      -2.45751034         7561.706    -0.333
   4   3p3/2  3/2  -2   2      -2.38080819         4283.969     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.013
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000001

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65219975     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65219968      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530353      -154128.532    -0.999
   5   2s1/2  1/2  -1   1     -38.16530337       154128.533     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789112       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789106        -8615.264    -0.333
   5   2p1/2 -1/2   1   6     -31.72087818       -45066.880     0.332
   5   2p3/2  1/2  -2   2     -31.29789101         8615.259     0.333
   5   2p1/2  1/2   1   2     -31.72087823        45066.885    -0.332
   5   2p3/2  3/2  -2   1     -31.29789096        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524451       -21263.480    -1.000
   5   3s1/2  1/2  -1   2      -3.39524402        21263.480     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110655        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110638         -992.054    -0.333
   5   3p1/2 -1/2   1   5      -1.70940054        -5203.759     0.333
   5   3p3/2  1/2  -2   2      -1.66110621          992.036     0.333
   5   3p1/2  1/2   1   2      -1.70940071         5203.777    -0.333
   5   3p3/2  3/2  -2   2      -1.66110604         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972517     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972511      2023733.737     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574302      -180158.153    -0.998
   6   2s1/2  1/2  -1   2     -43.01574407       180158.147     0.998
                                                     -0.006     0.000

   6   2p3/2 -3/2  -2   9     -35.61972169       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972196       -10091.975    -0.333
   6   2p1/2 -1/2   1   5     -36.14001139       -53013.241     0.332
   6   2p3/2  1/2  -2   2     -35.61972222        10092.001     0.333
   6   2p1/2  1/2   1   2     -36.14001113        53013.216    -0.332
   6   2p3/2  3/2  -2   1     -35.61972249        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773758       -25419.124    -1.000
   6   3s1/2  1/2  -1   2      -3.95774024        25419.127     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866447        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866533        -1202.232    -0.333
   6   3p1/2 -1/2   1   5      -2.10025099        -6335.076     0.333
   6   3p3/2  1/2  -2   2      -2.03866618         1202.317     0.333
   6   3p1/2  1/2   1   2      -2.10025013         6334.991    -0.333
   6   3p3/2  3/2  -2   2      -2.03866704         3606.824     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: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22297927     -2312162.887    -0.990
   7   1s1/2  1/2  -1   1    -430.22297942      2312162.882     0.990
                                                     -0.005     0.000

   7   2s1/2 -1/2  -1   7     -48.06717176      -209110.649    -0.998
   7   2s1/2  1/2  -1   2     -48.06720363       209110.472     0.998
                                                     -0.177     0.000

   7   2p3/2 -3/2  -2   9     -40.12188291       -35186.917    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189124       -11728.580    -0.333
   7   2p1/2 -1/2   1   5     -40.75549998       -61884.122     0.332
   7   2p3/2  1/2  -2   2     -40.12189956        11729.355     0.333
   7   2p1/2  1/2   1   2     -40.75549185        61883.378    -0.332
   7   2p3/2  3/2  -2   2     -40.12190788        35186.887     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50498064       -29955.210    -1.000
   7   3s1/2  1/2  -1   3      -4.50505525        29955.288     1.000
                                                      0.078    -0.000

   7   3p3/2 -3/2  -2  14      -2.39717684        -4288.561    -1.000
   7   3p3/2 -1/2  -2   3      -2.39720098        -1428.386    -0.334
   7   3p1/2 -1/2   1   5      -2.47402426        -7570.489     0.334
   7   3p3/2  1/2  -2   3      -2.39722514         1430.664     0.332
   7   3p1/2  1/2   1   3      -2.47399999         7568.194    -0.332
   7   3p3/2  3/2  -2   3      -2.39724931         4288.579     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.104
                                      (S)            -0.105
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000007


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539442
                  INT       -0.0362539442     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000007304
                  INT       -0.0000007304     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000681
                  INT        0.0000000681     RAT   0.9999999990
 IT   2  charge   DNS       -0.0037341743
                  INT       -0.0037341743     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000185584
                  INT       -0.0000185584     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000001034
                  INT       -0.0000001034     RAT   0.9999999998
 IT   3  charge   DNS        0.0111533388
                  INT        0.0111533388     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000237763
                  INT       -0.0000237763     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000003779
                  INT        0.0000003779     RAT   0.9999999999
 IT   4  charge   DNS        0.0115437316
                  INT        0.0115437316     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000195847
                  INT       -0.0000195847     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000867
                  INT        0.0000000867     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637696403
                  INT       -0.0637696403     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000057772
                  INT       -0.0000057772     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000002018
                  INT       -0.0000002018     RAT   1.0000000000
 IT   6  charge   DNS       -0.0686340001
                  INT       -0.0686340001     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000020568
                  INT       -0.0000020568     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000009696
                  INT       -0.0000009696     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119736
                  INT       -0.0620119736     RAT   1.0000000000
 IT   7  spin     DNS        0.0000298838
                  INT        0.0000298838     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000047208
                  INT       -0.0000047208     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200001140
 <SCF>:     TOTDOSEF    25.4203158231  TOTDOSEFX   25.4203158231

 <CHRDNS>:  TOTNOS       9.0200001140  DQ           0.0000001140
 <CHRDNS>:  TOTDOS      25.4203158231  TOTDOSX     25.4203158231


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000011 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186460


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.2469   1.5299    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0001   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0006  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329774 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.9442   0.6502    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0040  -0.0001   0.00029 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0038  -0.0001   0.00028 -0.00000    -0.02 v+c   -0.01
 E_band         2.24111148 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.02
  p    1.7970   0.7175    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0006  -0.0002   0.00009  0.00000     0.00 cor    0.02
  f    0.3465   0.0635    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0004  -0.0002   0.00009  0.00000    -0.02 v+c   -0.00
 E_band         2.88500332 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.7422   0.7619    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0010  -0.0002   0.00003  0.00000     0.00 cor    0.01
  f    0.3353   0.0606    0.0001   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0013  -0.0002   0.00003  0.00000    -0.02 v+c   -0.01
 E_band         3.50639173 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0001  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.3904   0.7388    0.0002  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0018  -0.0000  -0.00009 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0020  -0.0000  -0.00010 -0.00000    -0.01 v+c   -0.00
 E_band         2.14751886 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0001  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0002  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0034   0.0000  -0.00012 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0036   0.0000  -0.00012 -0.00000    -0.00 v+c   -0.01
 E_band         2.78728354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0001   0.0000  -0.00000 -0.00000     0.06 s     -0.10
  p    1.3429   0.8247    0.0002   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0083   0.0011   0.00033 -0.00002    -0.01 cor   -0.10
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0085   0.0011   0.00032 -0.00002     0.04 v+c   -0.06
 E_band         3.44094143 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0001           -0.00000
 E_band         4.88219690 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786946821510     
 <SCF>:   QEL    21.894006129295782     
 <SCF>:   QEL    22.983932202084379     
 <SCF>:   QEL    24.059624255765780     
 <SCF>:   QEL    21.944835356103184     
 <SCF>:   QEL    23.034456936940398     
 <SCF>:   QEL    24.114502058788784     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  4.0824D-07     B =  1.1846D-06
     rms-error for type  2:  V =  1.5064D-06     B =  3.8163D-06
     rms-error for type  3:  V =  2.9760D-06     B =  6.0430D-06
     rms-error for type  4:  V =  2.4617D-06     B =  1.0412D-05
     rms-error for type  5:  V =  3.3151D-06     B =  2.8630D-06
     rms-error for type  6:  V =  1.5364D-06     B =  4.4188D-07
     rms-error for type  7:  V =  3.6718D-06     B =  5.1534D-06
     iter. 152     average:  V =  3.6718D-06     B =  1.0412D-05

     execution time for last iteration        13.236 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 152 ERR 0.367E-05 0.104E-04 EF  0.70186 -0.00000 D  25.420 M   0.0001  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202328     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222986     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067190     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755499
          Cr     7  24   2  p  3/2     -40.121898     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648133      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648123       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092439       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092428        23335.480     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165657        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165652        -1181.168    -0.333
   1   2p1/2 -1/2   1   6      -3.99397498        -6004.539     0.333
   1   2p3/2  1/2  -2   6      -3.96165648         1181.160     0.333
   1   2p1/2  1/2   1   2      -3.99397502         6004.547    -0.333
   1   2p3/2  3/2  -2   2      -3.96165643         3543.492     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    -355.61307944     -1761355.935    -0.992
   2   1s1/2  1/2  -1   1    -355.61307941      1761355.935     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322581      -154130.402    -0.999
   2   2s1/2  1/2  -1   2     -38.12322417       154130.411     0.999
                                                      0.009    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612577       -25846.609    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612533        -8615.559    -0.333
   2   2p1/2 -1/2   1   5     -31.67912839       -45068.331     0.332
   2   2p3/2  1/2  -2  62     -31.25612490         8615.515     0.333
   2   2p1/2  1/2   1   2     -31.67912882        45068.374    -0.332
   2   2p3/2  3/2  -2   2     -31.25612446        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140169       -21216.327    -1.000
   2   3s1/2  1/2  -1   3      -3.36139686        21216.326     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.62975697        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975538         -988.463    -0.333
   2   3p1/2 -1/2   1   5      -1.67782326        -5184.961     0.333
   2   3p3/2  1/2  -2   2      -1.62975378          988.297     0.333
   2   3p1/2  1/2   1   2      -1.67782486         5185.128    -0.333
   2   3p3/2  3/2  -2   2      -1.62975219         2965.141     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   8    -392.02534376     -2023733.276    -0.991
   3   1s1/2  1/2  -1   1    -392.02534370      2023733.276     0.991
                                                      0.001    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059434      -180158.104    -0.998
   3   2s1/2  1/2  -1   2     -42.98059093       180158.123     0.998
                                                      0.019    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467417       -30276.147    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467327       -10092.093    -0.333
   3   2p1/2 -1/2   1   5     -36.10496561       -53013.525     0.332
   3   2p3/2  1/2  -2   6     -35.58467237        10092.006     0.333
   3   2p1/2  1/2   1   2     -36.10496649        53013.610    -0.332
   3   2p3/2  3/2  -2   2     -35.58467147        30276.150     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790931       -25384.344    -1.000
   3   3s1/2  1/2  -1   3      -3.92790042        25384.339     1.000
                                                     -0.006     0.000

   3   3p3/2 -3/2  -2  14      -2.01052660        -3598.297    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052370        -1199.575    -0.333
   3   3p1/2 -1/2   1   5      -2.07192960        -6320.396     0.333
   3   3p3/2  1/2  -2   3      -2.01052080         1199.289     0.333
   3   3p1/2  1/2   1   3      -2.07193251         6320.684    -0.333
   3   3p3/2  3/2  -2   3      -2.01051789         3598.295     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.013
                                      (S)             0.014
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000003

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20232851     -2312158.825    -0.990
   4   1s1/2  1/2  -1   1    -430.20232845      2312158.826     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798362      -209108.693    -0.998
   4   2s1/2  1/2  -1   2     -48.04798170       209108.703     0.998
                                                      0.010    -0.000

   4   2p3/2 -3/2  -2   9     -40.10258541       -35186.411    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258490       -11728.828    -0.333
   4   2p1/2 -1/2   1   5     -40.73617459       -61882.861     0.332
   4   2p3/2  1/2  -2   2     -40.10258439        11728.780     0.333
   4   2p1/2  1/2   1   2     -40.73617509        61882.907    -0.332
   4   2p3/2  3/2  -2   2     -40.10258388        35186.413     0.998
                                                     -0.000    -0.000

   4   3s1/2 -1/2  -1  11      -4.48771557       -29938.267    -1.000
   4   3s1/2  1/2  -1   2      -4.48771096        29938.264     1.000
                                                     -0.003     0.000

   4   3p3/2 -3/2  -2  13      -2.38081451        -4283.970    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081300        -1428.061    -0.333
   4   3p1/2 -1/2   1   5      -2.45750839        -7561.511     0.333
   4   3p3/2  1/2  -2   2      -2.38081150         1427.919     0.333
   4   3p1/2  1/2   1   2      -2.45750990         7561.653    -0.333
   4   3p3/2  3/2  -2   2      -2.38080999         4283.969     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  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220091     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220086      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530431      -154128.533    -0.999
   5   2s1/2  1/2  -1   1     -38.16530419       154128.534     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789195       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789191        -8615.264    -0.333
   5   2p1/2 -1/2   1   6     -31.72087904       -45066.881     0.332
   5   2p3/2  1/2  -2   2     -31.29789187         8615.260     0.333
   5   2p1/2  1/2   1   2     -31.72087908        45066.885    -0.332
   5   2p3/2  3/2  -2   1     -31.29789183        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524462       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524425        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110663        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110650         -992.052    -0.333
   5   3p1/2 -1/2   1   5      -1.70940071        -5203.762     0.333
   5   3p3/2  1/2  -2   2      -1.66110637          992.038     0.333
   5   3p1/2  1/2   1   2      -1.70940084         5203.775    -0.333
   5   3p3/2  3/2  -2   2      -1.66110624         2976.134     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.001
                                      (S)             0.001
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000001

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972564     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972560      2023733.737     0.991
                                                      0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574347      -180158.153    -0.998
   6   2s1/2  1/2  -1   2     -43.01574420       180158.148     0.998
                                                     -0.004     0.000

   6   2p3/2 -3/2  -2   9     -35.61972213       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972231       -10091.979    -0.333
   6   2p1/2 -1/2   1   5     -36.14001167       -53013.237     0.332
   6   2p3/2  1/2  -2   2     -35.61972250        10091.997     0.333
   6   2p1/2  1/2   1   2     -36.14001149        53013.220    -0.332
   6   2p3/2  3/2  -2   1     -35.61972268        30275.964     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773802       -25419.125    -1.000
   6   3s1/2  1/2  -1   2      -3.95773986        25419.127     1.000
                                                      0.002    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866490        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866549        -1202.245    -0.333
   6   3p1/2 -1/2   1   5      -2.10025089        -6335.063     0.333
   6   3p3/2  1/2  -2   2      -2.03866608         1202.304     0.333
   6   3p1/2  1/2   1   2      -2.10025029         6335.004    -0.333
   6   3p3/2  3/2  -2   2      -2.03866667         3606.824     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    6: 18.00000000
          integrated core  spin  density for atom type    6: -0.00000000

  ATOM   IT      :     7
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298560     -2312162.892    -0.990
   7   1s1/2  1/2  -1   1    -430.22298569      2312162.889     0.990
                                                     -0.003     0.000

   7   2s1/2 -1/2  -1   7     -48.06717972      -209110.626    -0.998
   7   2s1/2  1/2  -1   2     -48.06720039       209110.511     0.998
                                                     -0.115     0.000

   7   2p3/2 -3/2  -2   9     -40.12189010       -35186.914    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189550       -11728.717    -0.333
   7   2p1/2 -1/2   1   5     -40.75550139       -61883.995     0.332
   7   2p3/2  1/2  -2   2     -40.12190090        11729.219     0.333
   7   2p1/2  1/2   1   2     -40.75549612        61883.512    -0.332
   7   2p3/2  3/2  -2   2     -40.12190630        35186.894     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50499386       -29955.225    -1.000
   7   3s1/2  1/2  -1   3      -4.50504228        29955.276     1.000
                                                      0.050    -0.000

   7   3p3/2 -3/2  -2  14      -2.39718968        -4288.565    -1.000
   7   3p3/2 -1/2  -2   3      -2.39720535        -1428.785    -0.334
   7   3p1/2 -1/2   1   5      -2.47402012        -7570.088     0.334
   7   3p3/2  1/2  -2   3      -2.39722103         1430.263     0.333
   7   3p1/2  1/2   1   3      -2.47400437         7568.599    -0.332
   7   3p3/2  3/2  -2   3      -2.39723671         4288.576     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.068
                                      (S)            -0.068
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362539519
                  INT       -0.0362539519     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000004722
                  INT       -0.0000004722     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000442
                  INT        0.0000000442     RAT   0.9999999992
 IT   2  charge   DNS       -0.0037341731
                  INT       -0.0037341731     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000120553
                  INT       -0.0000120553     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000669
                  INT       -0.0000000669     RAT   1.0000000004
 IT   3  charge   DNS        0.0111533106
                  INT        0.0111533106     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000155039
                  INT       -0.0000155039     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000002475
                  INT        0.0000002475     RAT   1.0000000000
 IT   4  charge   DNS        0.0115436803
                  INT        0.0115436803     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000128096
                  INT       -0.0000128096     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000636
                  INT        0.0000000636     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637696777
                  INT       -0.0637696777     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000037707
                  INT       -0.0000037707     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000001295
                  INT       -0.0000001295     RAT   0.9999999999
 IT   6  charge   DNS       -0.0686340310
                  INT       -0.0686340310     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000013246
                  INT       -0.0000013246     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000006302
                  INT       -0.0000006302     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620120130
                  INT       -0.0620120130     RAT   1.0000000000
 IT   7  spin     DNS        0.0000194624
                  INT        0.0000194624     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000030651
                  INT       -0.0000030651     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200005472
 <SCF>:     TOTDOSEF    25.4203203717  TOTDOSEFX   25.4203203717

 <CHRDNS>:  TOTNOS       9.0200005472  DQ           0.0000005472
 <CHRDNS>:  TOTDOS      25.4203203717  TOTDOSX     25.4203203717


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000055 els.
 E_F CORRECTION     -0.00000002
 NEW FERMI ENERGY    0.70186458


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.2469   1.5299    0.0002  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0002   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0004  -0.0000  -0.00000 -0.00000    -0.01 v+c   -0.01
 E_band         1.28329767 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.9442   0.6502    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0026  -0.0001   0.00019 -0.00000     0.00 cor    0.01
  f    0.3567   0.0667    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0025  -0.0001   0.00019 -0.00000    -0.01 v+c   -0.01
 E_band         2.24111140 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.02 s      0.01
  p    1.7970   0.7175    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0004  -0.0002   0.00005  0.00000     0.00 cor    0.01
  f    0.3465   0.0635    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0002  -0.0002   0.00005  0.00000    -0.02 v+c   -0.00
 E_band         2.88500308 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.7422   0.7619    0.0001  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   11.5745   4.5954    0.0007  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0008  -0.0001   0.00002  0.00000    -0.01 v+c   -0.01
 E_band         3.50639153 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0001  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0012  -0.0000  -0.00006 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0013  -0.0000  -0.00006 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751891 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0001  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0022   0.0000  -0.00008 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5164   5.0345    0.0024   0.0000  -0.00008 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728360 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.04 s     -0.07
  p    1.3429   0.8247    0.0001   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8768   4.6099    0.0054   0.0007   0.00021 -0.00001    -0.01 cor   -0.07
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0056   0.0007   0.00021 -0.00001     0.03 v+c   -0.04
 E_band         3.44094135 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0001           -0.00000
 E_band         4.88219678 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786877960868     
 <SCF>:   QEL    21.894006144629866     
 <SCF>:   QEL    22.983931756868554     
 <SCF>:   QEL    24.059624131539319     
 <SCF>:   QEL    21.944835468988220     
 <SCF>:   QEL    23.034457218253841     
 <SCF>:   QEL    24.114502147920145     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.3209D-06     B =  1.0623D-06
     rms-error for type  2:  V =  9.4416D-07     B =  1.9634D-06
     rms-error for type  3:  V =  2.6920D-06     B =  2.5566D-06
     rms-error for type  4:  V =  1.6510D-06     B =  7.3229D-06
     rms-error for type  5:  V =  2.0387D-06     B =  1.4697D-06
     rms-error for type  6:  V =  1.1064D-06     B =  3.1774D-07
     rms-error for type  7:  V =  2.7132D-06     B =  2.8566D-06
     iter. 153     average:  V =  2.7132D-06     B =  7.3229D-06

     execution time for last iteration        13.243 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 153 ERR 0.271E-05 0.732E-05 EF  0.70186 -0.00000 D  25.420 M   0.0001  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386482     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584674     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202330     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619722     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222988     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648190      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648183       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092441       -23335.480    -1.000
   1   2s1/2  1/2  -1   2      -6.75092434        23335.480     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165662        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165659        -1181.167    -0.333
   1   2p1/2 -1/2   1   6      -3.99397506        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165656         1181.161     0.333
   1   2p1/2  1/2   1   2      -3.99397509         6004.546    -0.333
   1   2p3/2  3/2  -2   1      -3.96165653         3543.492     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    -355.61308078     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61308077      1761355.936     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322591      -154130.406    -0.999
   2   2s1/2  1/2  -1   2     -38.12322507       154130.411     0.999
                                                      0.005    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612604       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612581        -8615.548    -0.333
   2   2p1/2 -1/2   1   5     -31.67912909       -45068.342     0.332
   2   2p3/2  1/2  -2   2     -31.25612559         8615.525     0.333
   2   2p1/2  1/2   1   2     -31.67912931        45068.364    -0.332
   2   2p3/2  3/2  -2   1     -31.25612537        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140054       -21216.327    -1.000
   2   3s1/2  1/2  -1   2      -3.36139806        21216.326     1.000
                                                     -0.001     0.000

   2   3p3/2 -3/2  -2  14      -1.62975583        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975501         -988.423    -0.333
   2   3p1/2 -1/2   1   5      -1.67782367        -5185.002     0.333
   2   3p3/2  1/2  -2   2      -1.62975419          988.338     0.333
   2   3p1/2  1/2   1   2      -1.67782449         5185.087    -0.333
   2   3p3/2  3/2  -2   2      -1.62975337         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.004
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534560     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534557      2023733.277     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059437      -180158.111    -0.998
   3   2s1/2  1/2  -1   2     -42.98059256       180158.121     0.998
                                                      0.010    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467448       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467401       -10092.073    -0.333
   3   2p1/2 -1/2   1   5     -36.10496677       -53013.546     0.332
   3   2p3/2  1/2  -2   7     -35.58467353        10092.026     0.333
   3   2p1/2  1/2   1   2     -36.10496723        53013.591    -0.332
   3   2p3/2  3/2  -2   2     -35.58467305        30276.150     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790731       -25384.344    -1.000
   3   3s1/2  1/2  -1   2      -3.92790259        25384.341     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01052463        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052309        -1199.508    -0.333
   3   3p1/2 -1/2   1   5      -2.07193036        -6320.464     0.333
   3   3p3/2  1/2  -2   2      -2.01052154         1199.356     0.333
   3   3p1/2  1/2   1   2      -2.07193190         6320.617    -0.333
   3   3p3/2  3/2  -2   2      -2.01052000         3598.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.007
                                      (S)             0.007
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233014     -2312158.827    -0.990
   4   1s1/2  1/2  -1   1    -430.20233011      2312158.827     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798313      -209108.702    -0.998
   4   2s1/2  1/2  -1   2     -48.04798369       209108.698     0.998
                                                     -0.003     0.000

   4   2p3/2 -3/2  -2   9     -40.10258529       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258543       -11728.797    -0.333
   4   2p1/2 -1/2   1   5     -40.73617578       -61882.891     0.332
   4   2p3/2  1/2  -2   2     -40.10258557        11728.811     0.333
   4   2p1/2  1/2   1   2     -40.73617564        61882.878    -0.332
   4   2p3/2  3/2  -2   1     -40.10258572        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771267       -29938.265    -1.000
   4   3s1/2  1/2  -1   2      -4.48771394        29938.267     1.000
                                                      0.002    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081168        -4283.970    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081208        -1427.971    -0.333
   4   3p1/2 -1/2   1   5      -2.45750938        -7561.601     0.333
   4   3p3/2  1/2  -2   2      -2.38081248         1428.009     0.333
   4   3p1/2  1/2   1   2      -2.45750897         7561.563    -0.333
   4   3p3/2  3/2  -2   2      -2.38081288         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220122     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220119      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530456      -154128.534    -0.999
   5   2s1/2  1/2  -1   1     -38.16530448       154128.534     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789221       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789218        -8615.263    -0.333
   5   2p1/2 -1/2   1   6     -31.72087933       -45066.882     0.332
   5   2p3/2  1/2  -2   2     -31.29789216         8615.260     0.333
   5   2p1/2  1/2   1   2     -31.72087936        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789213        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524459       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524437        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110659        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110651         -992.049    -0.333
   5   3p1/2 -1/2   1   5      -1.70940077        -5203.765     0.333
   5   3p3/2  1/2  -2   6      -1.66110643          992.041     0.333
   5   3p1/2  1/2   1   2      -1.70940085         5203.773    -0.333
   5   3p3/2  3/2  -2   2      -1.66110636         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972568     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972566      2023733.737     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574382      -180158.151    -0.998
   6   2s1/2  1/2  -1   1     -43.01574403       180158.150     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972242       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972247       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001170       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972253        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001165        53013.226    -0.332
   6   2p3/2  3/2  -2   1     -35.61972258        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773868       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773920        25419.126     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866554        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866570        -1202.267    -0.333
   6   3p1/2 -1/2   1   5      -2.10025067        -6335.042     0.333
   6   3p3/2  1/2  -2   2      -2.03866587         1202.283     0.333
   6   3p1/2  1/2   1   2      -2.10025050         6335.025    -0.333
   6   3p3/2  3/2  -2   2      -2.03866603         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298758     -2312162.893    -0.990
   7   1s1/2  1/2  -1   1    -430.22298762      2312162.891     0.990
                                                     -0.002     0.000

   7   2s1/2 -1/2  -1   7     -48.06718584      -209110.598    -0.998
   7   2s1/2  1/2  -1   2     -48.06719573       209110.543     0.998
                                                     -0.055     0.000

   7   2p3/2 -3/2  -2   9     -40.12189519       -35186.909    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189777       -11728.848    -0.333
   7   2p1/2 -1/2   1   5     -40.75550089       -61883.870     0.332
   7   2p3/2  1/2  -2   2     -40.12190036        11729.088     0.333
   7   2p1/2  1/2   1   2     -40.75549837        61883.639    -0.332
   7   2p3/2  3/2  -2   2     -40.12190294        35186.900     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50500651       -29955.239    -1.000
   7   3s1/2  1/2  -1   3      -4.50502968        29955.263     1.000
                                                      0.024    -0.000

   7   3p3/2 -3/2  -2  14      -2.39720197        -4288.568    -1.000
   7   3p3/2 -1/2  -2   3      -2.39720947        -1429.170    -0.333
   7   3p1/2 -1/2   1   5      -2.47401604        -7569.700     0.333
   7   3p3/2  1/2  -2   3      -2.39721697         1429.877     0.333
   7   3p1/2  1/2   1   3      -2.47400850         7568.988    -0.333
   7   3p3/2  3/2  -2   3      -2.39722448         4288.573     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.032
                                      (S)            -0.033
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -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       -0.0362539427
                  INT       -0.0362539427     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000003005
                  INT       -0.0000003005     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000210
                  INT        0.0000000210     RAT   1.0000000005
 IT   2  charge   DNS       -0.0037341882
                  INT       -0.0037341882     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000055651
                  INT       -0.0000055651     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000509
                  INT       -0.0000000509     RAT   0.9999999996
 IT   3  charge   DNS        0.0111533387
                  INT        0.0111533387     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000073008
                  INT       -0.0000073008     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000001126
                  INT        0.0000001126     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437197
                  INT        0.0115437197     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000064504
                  INT       -0.0000064504     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000615
                  INT        0.0000000615     RAT   0.9999999997
 IT   5  charge   DNS       -0.0637696536
                  INT       -0.0637696536     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000021079
                  INT       -0.0000021079     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000641
                  INT       -0.0000000641     RAT   1.0000000004
 IT   6  charge   DNS       -0.0686339927
                  INT       -0.0686339927     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000012533
                  INT       -0.0000012533     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000002854
                  INT       -0.0000002854     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119812
                  INT       -0.0620119812     RAT   1.0000000000
 IT   7  spin     DNS        0.0000084011
                  INT        0.0000084011     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000014553
                  INT       -0.0000014553     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000373
 <SCF>:     TOTDOSEF    25.4203240044  TOTDOSEFX   25.4203240044

 <CHRDNS>:  TOTNOS       9.0200000373  DQ           0.0000000373
 <CHRDNS>:  TOTDOS      25.4203240044  TOTDOSX     25.4203240044


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000004 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186458


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3225   0.3134    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0002  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329766 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0012  -0.0000   0.00009 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0012  -0.0000   0.00009 -0.00000    -0.01 v+c   -0.00
 E_band         2.24111130 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0002  -0.0001   0.00003  0.00000     0.00 cor    0.01
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0001   0.00003  0.00000    -0.01 v+c   -0.00
 E_band         2.88500299 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0002  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0002  -0.0000   0.00002  0.00000    -0.00 v+c   -0.01
 E_band         3.50639150 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0005  -0.0000  -0.00003 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0006  -0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0010   0.0000  -0.00004 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0011   0.0000  -0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728365 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.02 s     -0.03
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0026   0.0003   0.00010 -0.00001    -0.00 cor   -0.03
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0027   0.0003   0.00010 -0.00001     0.01 v+c   -0.02
 E_band         3.44094141 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219680 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786860309104     
 <SCF>:   QEL    21.894005992149214     
 <SCF>:   QEL    22.983931534490541     
 <SCF>:   QEL    24.059624083934942     
 <SCF>:   QEL    21.944835493610672     
 <SCF>:   QEL    23.034457304626372     
 <SCF>:   QEL    24.114502287902802     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.9044D-06     B =  9.7490D-07
     rms-error for type  2:  V =  4.4042D-07     B =  1.3813D-06
     rms-error for type  3:  V =  5.4252D-06     B =  4.5894D-07
     rms-error for type  4:  V =  1.4003D-06     B =  5.5687D-06
     rms-error for type  5:  V =  1.3774D-06     B =  9.9052D-07
     rms-error for type  6:  V =  1.5779D-06     B =  2.4746D-07
     rms-error for type  7:  V =  1.3916D-06     B =  4.9243D-07
     iter. 154     average:  V =  5.4252D-06     B =  5.5687D-06

     execution time for last iteration        13.238 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 154 ERR 0.543E-05 0.557E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386482     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123226     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256126     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025346     2     2    core     -
          V      3  23   2  s  1/2     -42.980594     2     4    core     -
          V      3  23   2  p  1/2     -36.104967
          V      3  23   2  p  3/2     -35.584674     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202331     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102586     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222988     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648192      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648187       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092444       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092438        23335.480     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165665        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165663        -1181.167    -0.333
   1   2p1/2 -1/2   1   6      -3.99397510        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165660         1181.162     0.333
   1   2p1/2  1/2   1   2      -3.99397513         6004.546    -0.333
   1   2p3/2  3/2  -2   1      -3.96165657         3543.492     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    -355.61308097     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308096      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322584      -154130.407    -0.999
   2   2s1/2  1/2  -1   2     -38.12322516       154130.410     0.999
                                                      0.004    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612601       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612583        -8615.546    -0.333
   2   2p1/2 -1/2   1   5     -31.67912915       -45068.344     0.332
   2   2p3/2  1/2  -2   2     -31.25612565         8615.528     0.333
   2   2p1/2  1/2   1   2     -31.67912932        45068.362    -0.332
   2   2p3/2  3/2  -2   1     -31.25612547        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140029       -21216.327    -1.000
   2   3s1/2  1/2  -1   2      -3.36139828        21216.326     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975558        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975492         -988.415    -0.333
   2   3p1/2 -1/2   1   5      -1.67782374        -5185.010     0.333
   2   3p3/2  1/2  -2   2      -1.62975425          988.346     0.333
   2   3p1/2  1/2   1   2      -1.67782440         5185.079    -0.333
   2   3p3/2  3/2  -2   2      -1.62975359         2965.141     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    2: 18.00000000
          integrated core  spin  density for atom type    2:  0.00000002

  ATOM   IT      :     3
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   3   1s1/2 -1/2  -1   8    -392.02534586     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534584      2023733.278     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059428      -180158.112    -0.998
   3   2s1/2  1/2  -1   2     -42.98059276       180158.120     0.998
                                                      0.008    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467444       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467404       -10092.069    -0.333
   3   2p1/2 -1/2   1   5     -36.10496688       -53013.549     0.332
   3   2p3/2  1/2  -2   2     -35.58467364        10092.030     0.333
   3   2p1/2  1/2   1   2     -36.10496728        53013.587    -0.332
   3   2p3/2  3/2  -2   2     -35.58467324        30276.150     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790691       -25384.344    -1.000
   3   3s1/2  1/2  -1   2      -3.92790296        25384.341     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01052424        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052295        -1199.496    -0.333
   3   3p1/2 -1/2   1   5      -2.07193047        -6320.476     0.333
   3   3p3/2  1/2  -2   2      -2.01052166         1199.368     0.333
   3   3p1/2  1/2   1   2      -2.07193176         6320.604    -0.333
   3   3p3/2  3/2  -2   2      -2.01052037         3598.296     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    -430.20233053     -2312158.827    -0.990
   4   1s1/2  1/2  -1   1    -430.20233051      2312158.827     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798301      -209108.703    -0.998
   4   2s1/2  1/2  -1   2     -48.04798397       209108.698     0.998
                                                     -0.006     0.000

   4   2p3/2 -3/2  -2   9     -40.10258525       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258549       -11728.793    -0.333
   4   2p1/2 -1/2   1   5     -40.73617594       -61882.896     0.332
   4   2p3/2  1/2  -2   2     -40.10258574        11728.816     0.333
   4   2p1/2  1/2   1   2     -40.73617570        61882.874    -0.332
   4   2p3/2  3/2  -2   1     -40.10258599        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771219       -29938.265    -1.000
   4   3s1/2  1/2  -1   2      -4.48771439        29938.268     1.000
                                                      0.003    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081121        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081192        -1427.957    -0.333
   4   3p1/2 -1/2   1   5      -2.45750952        -7561.616     0.333
   4   3p3/2  1/2  -2   2      -2.38081263         1428.023     0.333
   4   3p1/2  1/2   1   2      -2.45750881         7561.549    -0.333
   4   3p3/2  3/2  -2   2      -2.38081333         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.003
                                      (S)            -0.003
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220142     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220139      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530462      -154128.534    -0.999
   5   2s1/2  1/2  -1   1     -38.16530456       154128.534     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789228       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789226        -8615.263    -0.333
   5   2p1/2 -1/2   1   6     -31.72087942       -45066.882     0.332
   5   2p3/2  1/2  -2   2     -31.29789224         8615.261     0.333
   5   2p1/2  1/2   1   2     -31.72087943        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789222        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524455       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524439        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110655        -2976.135    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110650         -992.048    -0.333
   5   3p1/2 -1/2   1   5      -1.70940078        -5203.766     0.333
   5   3p3/2  1/2  -2   6      -1.66110644          992.042     0.333
   5   3p1/2  1/2   1   2      -1.70940083         5203.771    -0.333
   5   3p3/2  3/2  -2   2      -1.66110638         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972587     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972585      2023733.737     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574389      -180158.151    -0.998
   6   2s1/2  1/2  -1   1     -43.01574407       180158.150     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972249       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972254       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001176       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972258        10091.990     0.333
   6   2p1/2  1/2   1   2     -36.14001171        53013.226    -0.332
   6   2p3/2  3/2  -2   1     -35.61972263        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773871       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773916        25419.126     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866556        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866571        -1202.268    -0.333
   6   3p1/2 -1/2   1   5      -2.10025065        -6335.041     0.333
   6   3p3/2  1/2  -2   6      -2.03866585         1202.282     0.333
   6   3p1/2  1/2   1   2      -2.10025051         6335.026    -0.333
   6   3p3/2  3/2  -2   2      -2.03866599         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298838     -2312162.894    -0.990
   7   1s1/2  1/2  -1   1    -430.22298841      2312162.892     0.990
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -48.06718718      -209110.593    -0.998
   7   2s1/2  1/2  -1   2     -48.06719491       209110.550     0.998
                                                     -0.043     0.000

   7   2p3/2 -3/2  -2   9     -40.12189636       -35186.909    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189838       -11728.874    -0.333
   7   2p1/2 -1/2   1   5     -40.75550094       -61883.845     0.332
   7   2p3/2  1/2  -2   2     -40.12190039        11729.062     0.333
   7   2p1/2  1/2   1   2     -40.75549897        61883.664    -0.332
   7   2p3/2  3/2  -2   2     -40.12190241        35186.901     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50500904       -29955.242    -1.000
   7   3s1/2  1/2  -1   3      -4.50502714        29955.261     1.000
                                                      0.019    -0.000

   7   3p3/2 -3/2  -2  14      -2.39720443        -4288.569    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721029        -1429.247    -0.333
   7   3p1/2 -1/2   1   5      -2.47401521        -7569.623     0.333
   7   3p3/2  1/2  -2   3      -2.39721615         1429.800     0.333
   7   3p1/2  1/2   1   3      -2.47400933         7569.066    -0.333
   7   3p3/2  3/2  -2   3      -2.39722201         4288.573     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: -0.00000002


 *******************************************************************************
                                <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       -0.0362539395
                  INT       -0.0362539395     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002650
                  INT       -0.0000002650     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000165
                  INT        0.0000000165     RAT   0.9999999975
 IT   2  charge   DNS       -0.0037341908
                  INT       -0.0037341908     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000042937
                  INT       -0.0000042937     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000468
                  INT       -0.0000000468     RAT   0.9999999997
 IT   3  charge   DNS        0.0111533525
                  INT        0.0111533525     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000057075
                  INT       -0.0000057075     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000868
                  INT        0.0000000868     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437392
                  INT        0.0115437392     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000051967
                  INT       -0.0000051967     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000592
                  INT        0.0000000592     RAT   0.9999999988
 IT   5  charge   DNS       -0.0637696417
                  INT       -0.0637696417     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000017711
                  INT       -0.0000017711     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000504
                  INT       -0.0000000504     RAT   1.0000000001
 IT   6  charge   DNS       -0.0686339772
                  INT       -0.0686339772     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000011957
                  INT       -0.0000011957     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000002207
                  INT       -0.0000002207     RAT   0.9999999998
 IT   7  charge   DNS       -0.0620119693
                  INT       -0.0620119693     RAT   1.0000000000
 IT   7  spin     DNS        0.0000062459
                  INT        0.0000062459     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011365
                  INT       -0.0000011365     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199998050
 <SCF>:     TOTDOSEF    25.4203234760  TOTDOSEFX   25.4203234760

 <CHRDNS>:  TOTNOS       9.0199998050  DQ          -0.0000001950
 <CHRDNS>:  TOTDOS      25.4203234760  TOTDOSX     25.4203234760


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000020 els.
 E_F CORRECTION      0.00000001
 NEW FERMI ENERGY    0.70186459


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3225   0.3134    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0002  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329769 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0010  -0.0000   0.00007 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0010  -0.0000   0.00007 -0.00000    -0.01 v+c   -0.00
 E_band         2.24111134 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0001  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3465   0.0635    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.88500302 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0001  -0.0000   0.00002  0.00000    -0.00 v+c   -0.00
 E_band         3.50639155 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0004  -0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0004  -0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0008   0.0000  -0.00003 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0008   0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728367 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0020   0.0003   0.00007 -0.00000    -0.00 cor   -0.03
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0021   0.0003   0.00007 -0.00000     0.01 v+c   -0.02
 E_band         3.44094143 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219684 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786888834179     
 <SCF>:   QEL    21.894006020054118     
 <SCF>:   QEL    22.983931541827172     
 <SCF>:   QEL    24.059624115982324     
 <SCF>:   QEL    21.944835444495503     
 <SCF>:   QEL    23.034457286102519     
 <SCF>:   QEL    24.114502302598723     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.8709D-06     B =  9.1733D-07
     rms-error for type  2:  V =  3.3652D-07     B =  1.2381D-06
     rms-error for type  3:  V =  5.5386D-06     B =  1.5335D-07
     rms-error for type  4:  V =  1.1908D-06     B =  5.1109D-06
     rms-error for type  5:  V =  9.7852D-07     B =  9.8118D-07
     rms-error for type  6:  V =  1.5256D-06     B =  3.3128D-07
     rms-error for type  7:  V =  9.7917D-07     B =  2.0367D-07
     iter. 155     average:  V =  5.5386D-06     B =  5.1109D-06

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 155 ERR 0.554E-05 0.511E-05 EF  0.70186  0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386482     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629755     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202329     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652201     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222987     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067190     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755499
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648153      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648148       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092430       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092425        23335.480     1.000
                                                     -0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165650        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165647        -1181.166    -0.333
   1   2p1/2 -1/2   1   6      -3.99397495        -6004.541     0.333
   1   2p3/2  1/2  -2   6      -3.96165645         1181.162     0.333
   1   2p1/2  1/2   1   2      -3.99397497         6004.545    -0.333
   1   2p3/2  3/2  -2   1      -3.96165643         3543.492     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    -355.61307969     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61307968      1761355.936     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322527      -154130.406    -0.999
   2   2s1/2  1/2  -1   2     -38.12322467       154130.409     0.999
                                                      0.003    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612537       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612520        -8615.545    -0.333
   2   2p1/2 -1/2   1   5     -31.67912854       -45068.345     0.332
   2   2p3/2  1/2  -2   2     -31.25612504         8615.529     0.333
   2   2p1/2  1/2   1   2     -31.67912869        45068.361    -0.332
   2   2p3/2  3/2  -2   1     -31.25612488        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36140010       -21216.326    -1.000
   2   3s1/2  1/2  -1   2      -3.36139831        21216.326     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975540        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975481         -988.411    -0.333
   2   3p1/2 -1/2   1   5      -1.67782370        -5185.014     0.333
   2   3p3/2  1/2  -2   2      -1.62975422          988.350     0.333
   2   3p1/2  1/2   1   2      -1.67782429         5185.075    -0.333
   2   3p3/2  3/2  -2   2      -1.62975363         2965.141     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   8    -392.02534421     -2023733.276    -0.991
   3   1s1/2  1/2  -1   1    -392.02534419      2023733.276     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059354      -180158.110    -0.998
   3   2s1/2  1/2  -1   2     -42.98059192       180158.119     0.998
                                                      0.009    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467360       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467317       -10092.070    -0.333
   3   2p1/2 -1/2   1   5     -36.10496598       -53013.548     0.332
   3   2p3/2  1/2  -2   2     -35.58467275        10092.029     0.333
   3   2p1/2  1/2   1   2     -36.10496640        53013.588    -0.332
   3   2p3/2  3/2  -2   2     -35.58467232        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790692       -25384.343    -1.000
   3   3s1/2  1/2  -1   2      -3.92790271        25384.340     1.000
                                                     -0.003     0.000

   3   3p3/2 -3/2  -2  14      -2.01052426        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052289        -1199.500    -0.333
   3   3p1/2 -1/2   1   5      -2.07193032        -6320.472     0.333
   3   3p3/2  1/2  -2   2      -2.01052151         1199.364     0.333
   3   3p1/2  1/2   1   2      -2.07193170         6320.608    -0.333
   3   3p3/2  3/2  -2   2      -2.01052014         3598.296     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    -430.20232890     -2312158.826    -0.990
   4   1s1/2  1/2  -1   1    -430.20232887      2312158.826     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798258      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04798300       209108.697     0.998
                                                     -0.003     0.000

   4   2p3/2 -3/2  -2   9     -40.10258465       -35186.412    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258475       -11728.799    -0.333
   4   2p1/2 -1/2   1   5     -40.73617505       -61882.889     0.332
   4   2p3/2  1/2  -2   2     -40.10258486        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.73617495        61882.879    -0.332
   4   2p3/2  3/2  -2   1     -40.10258497        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771273       -29938.265    -1.000
   4   3s1/2  1/2  -1   2      -4.48771368        29938.266     1.000
                                                      0.002    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081174        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081204        -1427.976    -0.333
   4   3p1/2 -1/2   1   5      -2.45750924        -7561.596     0.333
   4   3p3/2  1/2  -2   2      -2.38081235         1428.004     0.333
   4   3p1/2  1/2   1   2      -2.45750893         7561.567    -0.333
   4   3p3/2  3/2  -2   2      -2.38081265         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220121     -1761353.443    -0.992
   5   1s1/2  1/2  -1   1    -355.65220119      1761353.443     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530448      -154128.534    -0.999
   5   2s1/2  1/2  -1   1     -38.16530442       154128.534     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789213       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789211        -8615.263    -0.333
   5   2p1/2 -1/2   1   6     -31.72087927       -45066.882     0.332
   5   2p3/2  1/2  -2   2     -31.29789210         8615.261     0.333
   5   2p1/2  1/2   1   2     -31.72087929        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789208        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524447       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524431        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110648        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110642         -992.048    -0.333
   5   3p1/2 -1/2   1   5      -1.70940070        -5203.766     0.333
   5   3p3/2  1/2  -2   6      -1.66110636          992.042     0.333
   5   3p1/2  1/2   1   2      -1.70940076         5203.771    -0.333
   5   3p3/2  3/2  -2   2      -1.66110631         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972580     -2023733.737    -0.991
   6   1s1/2  1/2  -1   1    -392.05972578      2023733.737     0.991
                                                      0.000    -0.000

   6   2s1/2 -1/2  -1   7     -43.01574384      -180158.151    -0.998
   6   2s1/2  1/2  -1   1     -43.01574408       180158.150     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972245       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972251       -10091.985    -0.333
   6   2p1/2 -1/2   1   5     -36.14001174       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972257        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001168        53013.226    -0.332
   6   2p3/2  3/2  -2   1     -35.61972263        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773860       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773918        25419.126     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866546        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866564        -1202.266    -0.333
   6   3p1/2 -1/2   1   5      -2.10025063        -6335.043     0.333
   6   3p3/2  1/2  -2   2      -2.03866582         1202.284     0.333
   6   3p1/2  1/2   1   2      -2.10025044         6335.024    -0.333
   6   3p3/2  3/2  -2   2      -2.03866601         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298691     -2312162.892    -0.990
   7   1s1/2  1/2  -1   1    -430.22298694      2312162.891     0.990
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -48.06718669      -209110.591    -0.998
   7   2s1/2  1/2  -1   2     -48.06719430       209110.549     0.998
                                                     -0.042     0.000

   7   2p3/2 -3/2  -2   9     -40.12189576       -35186.908    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189774       -11728.876    -0.333
   7   2p1/2 -1/2   1   5     -40.75550026       -61883.843     0.332
   7   2p3/2  1/2  -2   2     -40.12189972        11729.061     0.333
   7   2p1/2  1/2   1   2     -40.75549832        61883.665    -0.332
   7   2p3/2  3/2  -2   2     -40.12190171        35186.901     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50500911       -29955.242    -1.000
   7   3s1/2  1/2  -1   3      -4.50502693        29955.260     1.000
                                                      0.018    -0.000

   7   3p3/2 -3/2  -2  14      -2.39720450        -4288.569    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721027        -1429.252    -0.333
   7   3p1/2 -1/2   1   5      -2.47401510        -7569.618     0.333
   7   3p3/2  1/2  -2   3      -2.39721604         1429.796     0.333
   7   3p1/2  1/2   1   3      -2.47400930         7569.070    -0.333
   7   3p3/2  3/2  -2   3      -2.39722181         4288.573     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: -0.00000002


 *******************************************************************************
                                <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       -0.0362539308
                  INT       -0.0362539308     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000002242
                  INT       -0.0000002242     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000162
                  INT        0.0000000162     RAT   1.0000000008
 IT   2  charge   DNS       -0.0037341961
                  INT       -0.0037341961     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000043162
                  INT       -0.0000043162     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000370
                  INT       -0.0000000370     RAT   0.9999999990
 IT   3  charge   DNS        0.0111533901
                  INT        0.0111533901     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000056941
                  INT       -0.0000056941     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000891
                  INT        0.0000000891     RAT   1.0000000001
 IT   4  charge   DNS        0.0115437953
                  INT        0.0115437953     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000050074
                  INT       -0.0000050074     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000485
                  INT        0.0000000485     RAT   1.0000000019
 IT   5  charge   DNS       -0.0637696062
                  INT       -0.0637696062     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000016093
                  INT       -0.0000016093     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000480
                  INT       -0.0000000480     RAT   0.9999999998
 IT   6  charge   DNS       -0.0686339379
                  INT       -0.0686339379     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000008911
                  INT       -0.0000008911     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000002230
                  INT       -0.0000002230     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119370
                  INT       -0.0620119370     RAT   1.0000000000
 IT   7  spin     DNS        0.0000066018
                  INT        0.0000066018     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000011228
                  INT       -0.0000011228     RAT   1.0000000001

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199991908
 <SCF>:     TOTDOSEF    25.4203205981  TOTDOSEFX   25.4203205981

 <CHRDNS>:  TOTNOS       9.0199991908  DQ          -0.0000008092
 <CHRDNS>:  TOTDOS      25.4203205981  TOTDOSX     25.4203205981


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000081 els.
 E_F CORRECTION      0.00000003
 NEW FERMI ENERGY    0.70186462


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0001  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3225   0.3134    0.0001   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0002  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329778 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0010  -0.0000   0.00007 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0009  -0.0000   0.00007 -0.00000    -0.01 v+c   -0.00
 E_band         2.24111147 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.01 s      0.01
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0001  -0.0001   0.00002  0.00000     0.00 cor    0.01
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839   -0.0001  -0.0001   0.00002  0.00000    -0.01 v+c   -0.00
 E_band         2.88500323 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0001  -0.0000   0.00002  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0002  -0.0000   0.00002  0.00000    -0.00 v+c   -0.00
 E_band         3.50639177 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0004  -0.0000  -0.00002 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0005  -0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0008   0.0000  -0.00003 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0009   0.0000  -0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728371 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.03
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0020   0.0003   0.00008 -0.00000    -0.00 cor   -0.03
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0021   0.0003   0.00007 -0.00000     0.01 v+c   -0.02
 E_band         3.44094157 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219705 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955786937808893     
 <SCF>:   QEL    21.894006069126114     
 <SCF>:   QEL    22.983931736055663     
 <SCF>:   QEL    24.059624244506850     
 <SCF>:   QEL    21.944835337293433     
 <SCF>:   QEL    23.034457134214858     
 <SCF>:   QEL    24.114502283685251     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.2859D-06     B =  8.2886D-07
     rms-error for type  2:  V =  7.2498D-07     B =  7.1688D-07
     rms-error for type  3:  V =  3.6711D-06     B =  4.2432D-07
     rms-error for type  4:  V =  6.6043D-07     B =  4.3942D-06
     rms-error for type  5:  V =  4.4296D-07     B =  6.5852D-07
     rms-error for type  6:  V =  3.1513D-07     B =  2.7116D-07
     rms-error for type  7:  V =  9.3926D-07     B =  2.7982D-07
     iter. 156     average:  V =  3.6711D-06     B =  4.3942D-06

     execution time for last iteration        13.234 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 156 ERR 0.367E-05 0.439E-05 EF  0.70186  0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679128
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584672     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202329     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047982     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102584     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222988     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121899     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648113      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648111       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092430       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092427        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165647        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165646        -1181.165    -0.333
   1   2p1/2 -1/2   1   6      -3.99397494        -6004.542     0.333
   1   2p3/2  1/2  -2   2      -3.96165644         1181.163     0.333
   1   2p1/2  1/2   1   2      -3.99397496         6004.544    -0.333
   1   2p3/2  3/2  -2   1      -3.96165643         3543.492     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    -355.61307916     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61307915      1761355.936     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322465      -154130.406    -0.999
   2   2s1/2  1/2  -1   1     -38.12322440       154130.407     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612476       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612470        -8615.540    -0.333
   2   2p1/2 -1/2   1   6     -31.67912812       -45068.349     0.332
   2   2p3/2  1/2  -2   2     -31.25612463         8615.533     0.333
   2   2p1/2  1/2   1   2     -31.67912819        45068.356    -0.332
   2   2p3/2  3/2  -2   1     -31.25612457        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139943       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139871        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975475        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975452         -988.393    -0.333
   2   3p1/2 -1/2   1   5      -1.67782376        -5185.032     0.333
   2   3p3/2  1/2  -2   2      -1.62975428          988.368     0.333
   2   3p1/2  1/2   1   2      -1.67782400         5185.056    -0.333
   2   3p3/2  3/2  -2   2      -1.62975405         2965.141     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   8    -392.02534353     -2023733.276    -0.991
   3   1s1/2  1/2  -1   1    -392.02534352      2023733.276     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059278      -180158.110    -0.998
   3   2s1/2  1/2  -1   2     -42.98059151       180158.117     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467285       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467252       -10092.066    -0.333
   3   2p1/2 -1/2   1   5     -36.10496542       -53013.552     0.332
   3   2p3/2  1/2  -2   2     -35.58467219        10092.033     0.333
   3   2p1/2  1/2   1   2     -36.10496574        53013.583    -0.332
   3   2p3/2  3/2  -2   1     -35.58467185        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790630       -25384.342    -1.000
   3   3s1/2  1/2  -1   2      -3.92790300        25384.339     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052367        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052260        -1199.485    -0.333
   3   3p1/2 -1/2   1   5      -2.07193033        -6320.486     0.333
   3   3p3/2  1/2  -2   2      -2.01052153         1199.379     0.333
   3   3p1/2  1/2   1   2      -2.07193141         6320.593    -0.333
   3   3p3/2  3/2  -2   2      -2.01052045         3598.295     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    -430.20232883     -2312158.827    -0.990
   4   1s1/2  1/2  -1   1    -430.20232881      2312158.827     0.990
                                                      0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798228      -209108.699    -0.998
   4   2s1/2  1/2  -1   1     -48.04798253       209108.698     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258435       -35186.412    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258441       -11728.801    -0.333
   4   2p1/2 -1/2   1   5     -40.73617467       -61882.887     0.332
   4   2p3/2  1/2  -2   2     -40.10258448        11728.807     0.333
   4   2p1/2  1/2   1   2     -40.73617461        61882.881    -0.332
   4   2p3/2  3/2  -2   1     -40.10258454        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771281       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771339        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081183        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081201        -1427.981    -0.333
   4   3p1/2 -1/2   1   5      -2.45750909        -7561.590     0.333
   4   3p3/2  1/2  -2   6      -2.38081220         1427.999     0.333
   4   3p1/2  1/2   1   2      -2.45750890         7561.573    -0.333
   4   3p3/2  3/2  -2   2      -2.38081238         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220167     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220166      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530451      -154128.534    -0.999
   5   2s1/2  1/2  -1   1     -38.16530448       154128.534     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789220       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789219        -8615.262    -0.333
   5   2p1/2 -1/2   1   6     -31.72087936       -45066.883     0.332
   5   2p3/2  1/2  -2   2     -31.29789219         8615.261     0.333
   5   2p1/2  1/2   1   2     -31.72087937        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789218        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524435       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524426        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110636        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110632         -992.047    -0.333
   5   3p1/2 -1/2   1   5      -1.70940063        -5203.767     0.333
   5   3p3/2  1/2  -2   7      -1.66110629          992.043     0.333
   5   3p1/2  1/2   1   2      -1.70940066         5203.770    -0.333
   5   3p3/2  3/2  -2   2      -1.66110626         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972640     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972639      2023733.738     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574392      -180158.152    -0.998
   6   2s1/2  1/2  -1   1     -43.01574421       180158.151     0.998
                                                     -0.002     0.000

   6   2p3/2 -3/2  -2   9     -35.61972258       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972266       -10091.985    -0.333
   6   2p1/2 -1/2   1   5     -36.14001191       -53013.232     0.332
   6   2p3/2  1/2  -2   2     -35.61972273        10091.992     0.333
   6   2p1/2  1/2   1   2     -36.14001184        53013.225    -0.332
   6   2p3/2  3/2  -2   1     -35.61972281        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773846       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773921        25419.126     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866531        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866555        -1202.263    -0.333
   6   3p1/2 -1/2   1   5      -2.10025060        -6335.046     0.333
   6   3p3/2  1/2  -2   2      -2.03866579         1202.287     0.333
   6   3p1/2  1/2   1   2      -2.10025036         6335.022    -0.333
   6   3p3/2  3/2  -2   2      -2.03866603         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298849     -2312162.894    -0.990
   7   1s1/2  1/2  -1   1    -430.22298850      2312162.893     0.990
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -48.06718906      -209110.583    -0.998
   7   2s1/2  1/2  -1   2     -48.06719293       209110.561     0.998
                                                     -0.022     0.000

   7   2p3/2 -3/2  -2   9     -40.12189783       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189884       -11728.921    -0.333
   7   2p1/2 -1/2   1   5     -40.75550041       -61883.800     0.332
   7   2p3/2  1/2  -2   7     -40.12189985        11729.015     0.333
   7   2p1/2  1/2   1   2     -40.75549943        61883.710    -0.332
   7   2p3/2  3/2  -2   2     -40.12190086        35186.903     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501344       -29955.247    -1.000
   7   3s1/2  1/2  -1   3      -4.50502253        29955.256     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.39720870        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721164        -1429.385    -0.333
   7   3p1/2 -1/2   1   5      -2.47401365        -7569.484     0.333
   7   3p3/2  1/2  -2   3      -2.39721459         1429.662     0.333
   7   3p1/2  1/2   1   3      -2.47401069         7569.204    -0.333
   7   3p3/2  3/2  -2   3      -2.39721754         4288.572     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.013
                                      (S)            -0.013
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000001


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539276
                  INT       -0.0362539276     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001063
                  INT       -0.0000001063     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000085
                  INT        0.0000000085     RAT   1.0000000009
 IT   2  charge   DNS       -0.0037341973
                  INT       -0.0037341973     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000022795
                  INT       -0.0000022795     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000157
                  INT       -0.0000000157     RAT   1.0000000003
 IT   3  charge   DNS        0.0111534181
                  INT        0.0111534181     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000030781
                  INT       -0.0000030781     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000503
                  INT        0.0000000503     RAT   0.9999999998
 IT   4  charge   DNS        0.0115438356
                  INT        0.0115438356     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000026810
                  INT       -0.0000026810     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000282
                  INT        0.0000000282     RAT   0.9999999998
 IT   5  charge   DNS       -0.0637695822
                  INT       -0.0637695822     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000008208
                  INT       -0.0000008208     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000218
                  INT       -0.0000000218     RAT   0.9999999985
 IT   6  charge   DNS       -0.0686339134
                  INT       -0.0686339134     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003353
                  INT       -0.0000003353     RAT   0.9999999999
 IT   6  orbital  DNS       -0.0000001228
                  INT       -0.0000001228     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620119264
                  INT       -0.0620119264     RAT   1.0000000000
 IT   7  spin     DNS        0.0000036025
                  INT        0.0000036025     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005817
                  INT       -0.0000005817     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199987089
 <SCF>:     TOTDOSEF    25.4203140672  TOTDOSEFX   25.4203140672

 <CHRDNS>:  TOTNOS       9.0199987089  DQ          -0.0000012911
 <CHRDNS>:  TOTDOS      25.4203140672  TOTDOSX     25.4203140672


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000129 els.
 E_F CORRECTION      0.00000005
 NEW FERMI ENERGY    0.70186467


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns    -0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0005  -0.0000   0.00004 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  18.5471   3.8940   -0.0005  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0000  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.88500351 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0001  -0.0000   0.00001  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         3.50639210 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0002  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0003  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0005   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0005   0.0000  -0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0011   0.0001   0.00004 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0011   0.0001   0.00004 -0.00000     0.01 v+c   -0.01
 E_band         3.44094175 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219735 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787052738501     
 <SCF>:   QEL    21.894006183655964     
 <SCF>:   QEL    22.983931976616045     
 <SCF>:   QEL    24.059624466215826     
 <SCF>:   QEL    21.944835103928760     
 <SCF>:   QEL    23.034456961941675     
 <SCF>:   QEL    24.114502246369437     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  4.6292D-07     B =  5.7712D-07
     rms-error for type  2:  V =  8.8907D-07     B =  2.7057D-07
     rms-error for type  3:  V =  1.5893D-06     B =  1.6787D-06
     rms-error for type  4:  V =  7.6975D-07     B =  2.5302D-06
     rms-error for type  5:  V =  1.2652D-06     B =  1.8300D-07
     rms-error for type  6:  V =  6.3961D-07     B =  3.2929D-07
     rms-error for type  7:  V =  1.9759D-06     B =  1.4558D-07
     iter. 157     average:  V =  1.9759D-06     B =  2.5302D-06

     execution time for last iteration        13.248 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 157 ERR 0.198E-05 0.253E-05 EF  0.70186  0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679128
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584672     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202329     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047982     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059726     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222989     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648112      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648110       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092432       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092429        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165649        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165648        -1181.165    -0.333
   1   2p1/2 -1/2   1   6      -3.99397496        -6004.542     0.333
   1   2p3/2  1/2  -2   2      -3.96165646         1181.163     0.333
   1   2p1/2  1/2   1   2      -3.99397498         6004.544    -0.333
   1   2p3/2  3/2  -2   1      -3.96165645         3543.492     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    -355.61307932     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61307931      1761355.936     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322471      -154130.406    -0.999
   2   2s1/2  1/2  -1   1     -38.12322447       154130.408     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612483       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612477        -8615.540    -0.333
   2   2p1/2 -1/2   1   6     -31.67912820       -45068.349     0.332
   2   2p3/2  1/2  -2   2     -31.25612471         8615.533     0.333
   2   2p1/2  1/2   1   2     -31.67912826        45068.356    -0.332
   2   2p3/2  3/2  -2   1     -31.25612464        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139943       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139873        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975475        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975452         -988.392    -0.333
   2   3p1/2 -1/2   1   5      -1.67782377        -5185.032     0.333
   2   3p3/2  1/2  -2   2      -1.62975430          988.368     0.333
   2   3p1/2  1/2   1   2      -1.67782400         5185.056    -0.333
   2   3p3/2  3/2  -2   2      -1.62975407         2965.141     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   8    -392.02534370     -2023733.276    -0.991
   3   1s1/2  1/2  -1   1    -392.02534369      2023733.277     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059281      -180158.111    -0.998
   3   2s1/2  1/2  -1   2     -42.98059161       180158.117     0.998
                                                      0.007    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467291       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467259       -10092.065    -0.333
   3   2p1/2 -1/2   1   5     -36.10496550       -53013.553     0.332
   3   2p3/2  1/2  -2   2     -35.58467227        10092.034     0.333
   3   2p1/2  1/2   1   2     -36.10496581        53013.582    -0.332
   3   2p3/2  3/2  -2   1     -35.58467196        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790623       -25384.342    -1.000
   3   3s1/2  1/2  -1   2      -3.92790310        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052361        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052259        -1199.482    -0.333
   3   3p1/2 -1/2   1   5      -2.07193037        -6320.489     0.333
   3   3p3/2  1/2  -2   2      -2.01052157         1199.381     0.333
   3   3p1/2  1/2   1   2      -2.07193139         6320.590    -0.333
   3   3p3/2  3/2  -2   2      -2.01052054         3598.295     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    -430.20232908     -2312158.827    -0.990
   4   1s1/2  1/2  -1   1    -430.20232906      2312158.827     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798232      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04798266       209108.698     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258442       -35186.412    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258450       -11728.800    -0.333
   4   2p1/2 -1/2   1   5     -40.73617479       -61882.888     0.332
   4   2p3/2  1/2  -2   2     -40.10258459        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.73617470        61882.880    -0.332
   4   2p3/2  3/2  -2   1     -40.10258468        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771272       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771351        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081174        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081199        -1427.978    -0.333
   4   3p1/2 -1/2   1   5      -2.45750914        -7561.594     0.333
   4   3p3/2  1/2  -2   2      -2.38081225         1428.002     0.333
   4   3p1/2  1/2   1   2      -2.45750888         7561.569    -0.333
   4   3p3/2  3/2  -2   2      -2.38081250         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220169     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220167      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530450      -154128.534    -0.999
   5   2s1/2  1/2  -1   1     -38.16530447       154128.534     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789220       -25845.785    -0.998
   5   2p3/2 -1/2  -2   3     -31.29789219        -8615.262    -0.333
   5   2p1/2 -1/2   1   6     -31.72087936       -45066.883     0.332
   5   2p3/2  1/2  -2   2     -31.29789218         8615.261     0.333
   5   2p1/2  1/2   1   2     -31.72087937        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789217        25845.785     0.998
                                                     -0.000    -0.000

   5   3s1/2 -1/2  -1  11      -3.39524436       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524426        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110637        -2976.134    -1.000
   5   3p3/2 -1/2  -2   3      -1.66110633         -992.047    -0.333
   5   3p1/2 -1/2   1   5      -1.70940064        -5203.767     0.333
   5   3p3/2  1/2  -2   6      -1.66110630          992.043     0.333
   5   3p1/2  1/2   1   2      -1.70940067         5203.770    -0.333
   5   3p3/2  3/2  -2   2      -1.66110626         2976.135     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000000

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972642     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972641      2023733.738     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574392      -180158.152    -0.998
   6   2s1/2  1/2  -1   1     -43.01574418       180158.151     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972258       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972265       -10091.985    -0.333
   6   2p1/2 -1/2   1   5     -36.14001189       -53013.232     0.332
   6   2p3/2  1/2  -2   2     -35.61972271        10091.992     0.333
   6   2p1/2  1/2   1   2     -36.14001183        53013.226    -0.332
   6   2p3/2  3/2  -2   1     -35.61972278        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773851       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773916        25419.126     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866537        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866558        -1202.264    -0.333
   6   3p1/2 -1/2   1   5      -2.10025059        -6335.044     0.333
   6   3p3/2  1/2  -2   2      -2.03866579         1202.285     0.333
   6   3p1/2  1/2   1   2      -2.10025038         6335.023    -0.333
   6   3p3/2  3/2  -2   2      -2.03866600         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298880     -2312162.894    -0.990
   7   1s1/2  1/2  -1   1    -430.22298881      2312162.893     0.990
                                                     -0.001     0.000

   7   2s1/2 -1/2  -1   7     -48.06718928      -209110.582    -0.998
   7   2s1/2  1/2  -1   2     -48.06719297       209110.562     0.998
                                                     -0.021     0.000

   7   2p3/2 -3/2  -2   9     -40.12189806       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189902       -11728.924    -0.333
   7   2p1/2 -1/2   1   5     -40.75550055       -61883.798     0.332
   7   2p3/2  1/2  -2   7     -40.12189998        11729.013     0.333
   7   2p1/2  1/2   1   2     -40.75549961        61883.712    -0.332
   7   2p3/2  3/2  -2   2     -40.12190094        35186.903     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501368       -29955.247    -1.000
   7   3s1/2  1/2  -1   3      -4.50502232        29955.256     1.000
                                                      0.009    -0.000

   7   3p3/2 -3/2  -2  14      -2.39720893        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721173        -1429.392    -0.333
   7   3p1/2 -1/2   1   5      -2.47401359        -7569.477     0.333
   7   3p3/2  1/2  -2   3      -2.39721454         1429.656     0.333
   7   3p1/2  1/2   1   3      -2.47401078         7569.211    -0.333
   7   3p3/2  3/2  -2   3      -2.39721734         4288.572     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


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539535
                  INT       -0.0362539535     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000001057
                  INT       -0.0000001057     RAT   1.0000000000
 IT   1  orbital  DNS        0.0000000080
                  INT        0.0000000080     RAT   0.9999999940
 IT   2  charge   DNS       -0.0037341760
                  INT       -0.0037341760     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000021501
                  INT       -0.0000021501     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000161
                  INT       -0.0000000161     RAT   0.9999999999
 IT   3  charge   DNS        0.0111533343
                  INT        0.0111533343     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000029084
                  INT       -0.0000029084     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000472
                  INT        0.0000000472     RAT   0.9999999997
 IT   4  charge   DNS        0.0115437110
                  INT        0.0115437110     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000025619
                  INT       -0.0000025619     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000288
                  INT        0.0000000288     RAT   1.0000000002
 IT   5  charge   DNS       -0.0637696627
                  INT       -0.0637696627     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000007985
                  INT       -0.0000007985     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000210
                  INT       -0.0000000210     RAT   1.0000000006
 IT   6  charge   DNS       -0.0686340182
                  INT       -0.0686340182     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000003633
                  INT       -0.0000003633     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000001150
                  INT       -0.0000001150     RAT   1.0000000002
 IT   7  charge   DNS       -0.0620120248
                  INT       -0.0620120248     RAT   1.0000000000
 IT   7  spin     DNS        0.0000033578
                  INT        0.0000033578     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000005515
                  INT       -0.0000005515     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000905
 <SCF>:     TOTDOSEF    25.4203107166  TOTDOSEFX   25.4203107166

 <CHRDNS>:  TOTNOS       9.0200000905  DQ           0.0000000905
 <CHRDNS>:  TOTDOS      25.4203107166  TOTDOSX     25.4203107166


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000009 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186467


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329791 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0005  -0.0000   0.00004 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0005  -0.0000   0.00004 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111170 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963   -0.0000  -0.0000   0.00001  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0000  -0.0000   0.00001  0.00000    -0.00 v+c    0.00
 E_band         2.88500350 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0001  -0.0000   0.00001  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0001  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         3.50639207 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d    9.9740   2.5881    0.0002  -0.0000  -0.00001 -0.00000    -0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0002  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0004   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0005   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.01 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0010   0.0001   0.00004 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0010   0.0001   0.00004 -0.00000     0.00 v+c   -0.01
 E_band         3.44094167 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219731 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787034083819     
 <SCF>:   QEL    21.894006220406517     
 <SCF>:   QEL    22.983932002632699     
 <SCF>:   QEL    24.059624463440308     
 <SCF>:   QEL    21.944835144200358     
 <SCF>:   QEL    23.034457006888765     
 <SCF>:   QEL    24.114502123562353     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446   0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  4.2117D-07     B =  5.6424D-07
     rms-error for type  2:  V =  4.1159D-07     B =  2.1304D-07
     rms-error for type  3:  V =  1.1966D-06     B =  1.6150D-06
     rms-error for type  4:  V =  7.5358D-07     B =  2.5272D-06
     rms-error for type  5:  V =  7.2592D-07     B =  1.7902D-07
     rms-error for type  6:  V =  4.4389D-07     B =  3.1365D-07
     rms-error for type  7:  V =  2.3462D-07     B =  1.2310D-07
     iter. 158     average:  V =  1.1966D-06     B =  2.5272D-06

     execution time for last iteration        13.232 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 158 ERR 0.120E-05 0.253E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961656     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613079     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679128
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584672     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202329     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222990     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067191     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755500
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648108      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648106       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092434       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092432        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165650        -3543.492    -1.000
   1   2p3/2 -1/2  -2   3      -3.96165649        -1181.165    -0.333
   1   2p1/2 -1/2   1   6      -3.99397498        -6004.542     0.333
   1   2p3/2  1/2  -2   2      -3.96165648         1181.163     0.333
   1   2p1/2  1/2   1   2      -3.99397499         6004.544    -0.333
   1   2p3/2  3/2  -2   1      -3.96165648         3543.492     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    -355.61307950     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61307949      1761355.936     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322466      -154130.407    -0.999
   2   2s1/2  1/2  -1   1     -38.12322455       154130.408     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612482       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612479        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912825       -45068.351     0.332
   2   2p3/2  1/2  -2   2     -31.25612475         8615.535     0.333
   2   2p1/2  1/2   1   2     -31.67912828        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612472        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139923       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139890        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975456        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975445         -988.386    -0.333
   2   3p1/2 -1/2   1   5      -1.67782382        -5185.038     0.333
   2   3p3/2  1/2  -2   6      -1.62975434          988.375     0.333
   2   3p1/2  1/2   1   2      -1.67782393         5185.050    -0.333
   2   3p3/2  3/2  -2   2      -1.62975423         2965.141     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   8    -392.02534390     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534389      2023733.277     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059276      -180158.112    -0.998
   3   2s1/2  1/2  -1   2     -42.98059171       180158.117     0.998
                                                      0.006    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467289       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467261       -10092.063    -0.333
   3   2p1/2 -1/2   1   5     -36.10496557       -53013.555     0.332
   3   2p3/2  1/2  -2   2     -35.58467234        10092.036     0.333
   3   2p1/2  1/2   1   2     -36.10496584        53013.581    -0.332
   3   2p3/2  3/2  -2   1     -35.58467206        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790602       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790328        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052340        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052251        -1199.476    -0.333
   3   3p1/2 -1/2   1   5      -2.07193042        -6320.495     0.333
   3   3p3/2  1/2  -2   2      -2.01052162         1199.388     0.333
   3   3p1/2  1/2   1   2      -2.07193132         6320.584    -0.333
   3   3p3/2  3/2  -2   2      -2.01052073         3598.295     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    -430.20232946     -2312158.827    -0.990
   4   1s1/2  1/2  -1   1    -430.20232945      2312158.827     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798239      -209108.700    -0.998
   4   2s1/2  1/2  -1   2     -48.04798274       209108.698     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258452       -35186.412    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258461       -11728.800    -0.333
   4   2p1/2 -1/2   1   5     -40.73617490       -61882.888     0.332
   4   2p3/2  1/2  -2   2     -40.10258470        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.73617482        61882.880    -0.332
   4   2p3/2  3/2  -2   1     -40.10258479        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771270       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771351        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081173        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081199        -1427.978    -0.333
   4   3p1/2 -1/2   1   5      -2.45750914        -7561.594     0.333
   4   3p3/2  1/2  -2   2      -2.38081225         1428.002     0.333
   4   3p1/2  1/2   1   2      -2.45750888         7561.569    -0.333
   4   3p3/2  3/2  -2   2      -2.38081251         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220182     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220181      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530453      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530449       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789223       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789222        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087939       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789221         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087940        45066.883    -0.332
   5   2p3/2  3/2  -2   1     -31.29789220        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524436       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524426        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110636        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110633         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940063        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110629          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940067         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110626         2976.135     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000030

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972658     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972657      2023733.738     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574396      -180158.152    -0.998
   6   2s1/2  1/2  -1   1     -43.01574418       180158.151     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972263       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972269       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001192       -53013.232     0.332
   6   2p3/2  1/2  -2   2     -35.61972275        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001187        53013.226    -0.332
   6   2p3/2  3/2  -2   1     -35.61972280        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773856       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773911        25419.126     1.000
                                                      0.001    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866541        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866559        -1202.266    -0.333
   6   3p1/2 -1/2   1   5      -2.10025057        -6335.042     0.333
   6   3p3/2  1/2  -2   2      -2.03866577         1202.283     0.333
   6   3p1/2  1/2   1   2      -2.10025039         6335.025    -0.333
   6   3p3/2  3/2  -2   2      -2.03866594         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22298954     -2312162.894    -0.990
   7   1s1/2  1/2  -1   1    -430.22298955      2312162.894     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719017      -209110.580    -0.998
   7   2s1/2  1/2  -1   2     -48.06719260       209110.566     0.998
                                                     -0.014     0.000

   7   2p3/2 -3/2  -2   9     -40.12189886       -35186.906    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189950       -11728.939    -0.333
   7   2p1/2 -1/2   1   5     -40.75550070       -61883.784     0.332
   7   2p3/2  1/2  -2   7     -40.12190013        11728.998     0.333
   7   2p1/2  1/2   1   2     -40.75550008        61883.727    -0.332
   7   2p3/2  3/2  -2   2     -40.12190076        35186.904     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501515       -29955.249    -1.000
   7   3s1/2  1/2  -1   3      -4.50502086        29955.255     1.000
                                                      0.006    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721037        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721222        -1429.436    -0.333
   7   3p1/2 -1/2   1   5      -2.47401312        -7569.432     0.333
   7   3p3/2  1/2  -2   2      -2.39721407         1429.611     0.333
   7   3p1/2  1/2   1   2      -2.47401126         7569.256    -0.333
   7   3p3/2  3/2  -2   2      -2.39721592         4288.571     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


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539503
                  INT       -0.0362539503     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000660
                  INT       -0.0000000660     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000053
                  INT        0.0000000053     RAT   0.9999999938
 IT   2  charge   DNS       -0.0037341783
                  INT       -0.0037341783     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000014411
                  INT       -0.0000014411     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000094
                  INT       -0.0000000094     RAT   1.0000000006
 IT   3  charge   DNS        0.0111533482
                  INT        0.0111533482     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000019822
                  INT       -0.0000019822     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000331
                  INT        0.0000000331     RAT   1.0000000001
 IT   4  charge   DNS        0.0115437302
                  INT        0.0115437302     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000017526
                  INT       -0.0000017526     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000229
                  INT        0.0000000229     RAT   1.0000000012
 IT   5  charge   DNS       -0.0637696510
                  INT       -0.0637696510     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000005312
                  INT       -0.0000005312     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000126
                  INT       -0.0000000126     RAT   0.9999999990
 IT   6  charge   DNS       -0.0686340039
                  INT       -0.0686340039     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000002049
                  INT       -0.0000002049     RAT   0.9999999999
 IT   6  orbital  DNS       -0.0000000777
                  INT       -0.0000000777     RAT   0.9999999996
 IT   7  charge   DNS       -0.0620120167
                  INT       -0.0620120167     RAT   1.0000000000
 IT   7  spin     DNS        0.0000023021
                  INT        0.0000023021     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000003658
                  INT       -0.0000003658     RAT   0.9999999997

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0199998762
 <SCF>:     TOTDOSEF    25.4203100582  TOTDOSEFX   25.4203100582

 <CHRDNS>:  TOTNOS       9.0199998762  DQ          -0.0000001238
 <CHRDNS>:  TOTDOS      25.4203100582  TOTDOSX     25.4203100582


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT      -0.00000012 els.
 E_F CORRECTION      0.00000000
 NEW FERMI ENERGY    0.70186467


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns    -0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329793 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00003 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0003  -0.0000   0.00003 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500354 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0000  -0.0000   0.00001  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000  -0.0000   0.00001  0.00000    -0.00 v+c   -0.00
 E_band         3.50639212 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0002  -0.0000  -0.00001 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0002  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751899 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0003   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728380 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0007   0.0001   0.00003 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0007   0.0001   0.00003 -0.00000     0.00 v+c   -0.00
 E_band         3.44094164 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219734 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787044535464     
 <SCF>:   QEL    21.894006183054341     
 <SCF>:   QEL    22.983932042016413     
 <SCF>:   QEL    24.059624515372715     
 <SCF>:   QEL    21.944835135460448     
 <SCF>:   QEL    23.034457000143121     
 <SCF>:   QEL    24.114502033279063     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599   0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  4.3401D-07     B =  4.9234D-07
     rms-error for type  2:  V =  1.0569D-06     B =  4.6846D-07
     rms-error for type  3:  V =  8.6268D-07     B =  1.9827D-06
     rms-error for type  4:  V =  1.1382D-06     B =  1.9391D-06
     rms-error for type  5:  V =  6.3737D-07     B =  2.3832D-07
     rms-error for type  6:  V =  5.9121D-07     B =  2.9965D-07
     rms-error for type  7:  V =  7.1283D-07     B =  2.4617D-07
     iter. 159     average:  V =  1.1382D-06     B =  1.9827D-06

     execution time for last iteration        13.228 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 159 ERR 0.114E-05 0.198E-05 EF  0.70186  0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679128
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025344     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202330     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100250
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222990     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648110      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648109       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092438       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092436        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165654        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165653        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397502        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165652         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397503         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165651         3543.492     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:  0.00000014

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61307975     -1761355.936    -0.992
   2   1s1/2  1/2  -1   1    -355.61307974      1761355.936     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322472      -154130.407    -0.999
   2   2s1/2  1/2  -1   1     -38.12322465       154130.408     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612489       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612488        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912835       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612486         8615.536     0.333
   2   2p1/2  1/2   1   2     -31.67912837        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612484        25846.610     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139917       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975450        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975444         -988.384    -0.333
   2   3p1/2 -1/2   1   5      -1.67782385        -5185.041     0.333
   2   3p3/2  1/2  -2   6      -1.62975437          988.377     0.333
   2   3p1/2  1/2   1   2      -1.67782392         5185.048    -0.333
   2   3p3/2  3/2  -2   2      -1.62975431         2965.141     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   8    -392.02534421     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534420      2023733.277     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059282      -180158.112    -0.998
   3   2s1/2  1/2  -1   2     -42.98059188       180158.117     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467298       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467273       -10092.062    -0.333
   3   2p1/2 -1/2   1   5     -36.10496572       -53013.556     0.332
   3   2p3/2  1/2  -2   2     -35.58467249        10092.038     0.333
   3   2p1/2  1/2   1   2     -36.10496596        53013.579    -0.332
   3   2p3/2  3/2  -2   1     -35.58467224        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790588       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790344        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052327        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052247        -1199.471    -0.333
   3   3p1/2 -1/2   1   5      -2.07193048        -6320.500     0.333
   3   3p3/2  1/2  -2   2      -2.01052168         1199.393     0.333
   3   3p1/2  1/2   1   2      -2.07193128         6320.579    -0.333
   3   3p3/2  3/2  -2   2      -2.01052088         3598.296     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    -430.20232986     -2312158.828    -0.990
   4   1s1/2  1/2  -1   1    -430.20232985      2312158.828     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798244      -209108.701    -0.998
   4   2s1/2  1/2  -1   2     -48.04798293       209108.699     0.998
                                                     -0.003     0.000

   4   2p3/2 -3/2  -2   9     -40.10258462       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258475       -11728.798    -0.333
   4   2p1/2 -1/2   1   5     -40.73617507       -61882.890     0.332
   4   2p3/2  1/2  -2   2     -40.10258487        11728.810     0.333
   4   2p1/2  1/2   1   2     -40.73617495        61882.879    -0.332
   4   2p3/2  3/2  -2   1     -40.10258500        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771255       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771369        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081158        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081195        -1427.973    -0.333
   4   3p1/2 -1/2   1   5      -2.45750920        -7561.599     0.333
   4   3p3/2  1/2  -2   2      -2.38081231         1428.007     0.333
   4   3p1/2  1/2   1   2      -2.45750883         7561.564    -0.333
   4   3p3/2  3/2  -2   2      -2.38081268         4283.970     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.002
                                      (S)            -0.002
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220192     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220191      1761353.444     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530455      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530453       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789227       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789226        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087943       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789225         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087944        45066.883    -0.332
   5   2p3/2  3/2  -2   1     -31.29789224        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524435       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524428        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110636        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110633         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940064        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110631          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940067         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110628         2976.135     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000024

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972669     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972668      2023733.738     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574399      -180158.152    -0.998
   6   2s1/2  1/2  -1   1     -43.01574419       180158.151     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972267       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972272       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001195       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972278        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001190        53013.227    -0.332
   6   2p3/2  3/2  -2   1     -35.61972283        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773858       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773909        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866544        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866560        -1202.267    -0.333
   6   3p1/2 -1/2   1   5      -2.10025057        -6335.042     0.333
   6   3p3/2  1/2  -2   2      -2.03866577         1202.283     0.333
   6   3p1/2  1/2   1   2      -2.10025041         6335.025    -0.333
   6   3p3/2  3/2  -2   2      -2.03866593         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299007     -2312162.895    -0.990
   7   1s1/2  1/2  -1   1    -430.22299008      2312162.895     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719070      -209110.579    -0.998
   7   2s1/2  1/2  -1   2     -48.06719242       209110.569     0.998
                                                     -0.010     0.000

   7   2p3/2 -3/2  -2   9     -40.12189936       -35186.906    -0.998
   7   2p3/2 -1/2  -2   3     -40.12189981       -11728.948    -0.333
   7   2p1/2 -1/2   1   5     -40.75550083       -61883.776     0.332
   7   2p3/2  1/2  -2   2     -40.12190025        11728.989     0.333
   7   2p1/2  1/2   1   2     -40.75550039        61883.736    -0.332
   7   2p3/2  3/2  -2   2     -40.12190070        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501600       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502004        29955.254     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721119        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721250        -1429.462    -0.333
   7   3p1/2 -1/2   1   5      -2.47401286        -7569.407     0.333
   7   3p3/2  1/2  -2   2      -2.39721381         1429.585     0.333
   7   3p1/2  1/2   1   2      -2.47401154         7569.282    -0.333
   7   3p3/2  3/2  -2   2      -2.39721512         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539537
                  INT       -0.0362539537     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000555
                  INT       -0.0000000555     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000038
                  INT        0.0000000038     RAT   0.9999999998
 IT   2  charge   DNS       -0.0037341757
                  INT       -0.0037341757     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000010188
                  INT       -0.0000010188     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000083
                  INT       -0.0000000083     RAT   1.0000000003
 IT   3  charge   DNS        0.0111533364
                  INT        0.0111533364     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000014531
                  INT       -0.0000014531     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000244
                  INT        0.0000000244     RAT   1.0000000003
 IT   4  charge   DNS        0.0115437130
                  INT        0.0115437130     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000013398
                  INT       -0.0000013398     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000222
                  INT        0.0000000222     RAT   0.9999999979
 IT   5  charge   DNS       -0.0637696621
                  INT       -0.0637696621     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004234
                  INT       -0.0000004234     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000083
                  INT       -0.0000000083     RAT   1.0000000011
 IT   6  charge   DNS       -0.0686340178
                  INT       -0.0686340178     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001954
                  INT       -0.0000001954     RAT   1.0000000001
 IT   6  orbital  DNS       -0.0000000560
                  INT       -0.0000000560     RAT   1.0000000003
 IT   7  charge   DNS       -0.0620120286
                  INT       -0.0620120286     RAT   1.0000000000
 IT   7  spin     DNS        0.0000015779
                  INT        0.0000015779     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002607
                  INT       -0.0000002607     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000635
 <SCF>:     TOTDOSEF    25.4203098194  TOTDOSEFX   25.4203098194

 <CHRDNS>:  TOTNOS       9.0200000635  DQ           0.0000000635
 <CHRDNS>:  TOTDOS      25.4203098194  TOTDOSX     25.4203098194


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000006 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186467


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329792 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000    -0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0002  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111169 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000  -0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0001  -0.0000  -0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500352 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954   -0.0000   0.0000   0.00001 -0.00000    -0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000   0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000   0.0000   0.00001 -0.00000     0.00 v+c   -0.00
 E_band         3.50639209 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751898 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0002   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728379 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0005   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094163 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219731 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787047756614     
 <SCF>:   QEL    21.894006199870173     
 <SCF>:   QEL    22.983932026227912     
 <SCF>:   QEL    24.059624498186196     
 <SCF>:   QEL    21.944835131618479     
 <SCF>:   QEL    23.034457004744453     
 <SCF>:   QEL    24.114502061315441     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  3.5650D-07     B =  4.5928D-07
     rms-error for type  2:  V =  7.3156D-07     B =  4.9243D-07
     rms-error for type  3:  V =  9.8782D-07     B =  2.0680D-06
     rms-error for type  4:  V =  1.0233D-06     B =  1.7881D-06
     rms-error for type  5:  V =  7.5523D-07     B =  2.1441D-07
     rms-error for type  6:  V =  5.5542D-07     B =  3.2345D-07
     rms-error for type  7:  V =  3.6745D-07     B =  3.1353D-07
     iter. 160     average:  V =  1.0233D-06     B =  2.0680D-06

     execution time for last iteration        13.227 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 160 ERR 0.102E-05 0.207E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025345     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202330     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222991     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648105      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648104       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092443       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092441        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165658        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165658        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397507        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165657         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397508         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165657         3543.492     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:  0.00000013

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308010     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308009      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322484      -154130.408    -0.999
   2   2s1/2  1/2  -1   1     -38.12322476       154130.408     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612504       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612502        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912849       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612500         8615.536     0.333
   2   2p1/2  1/2   1   2     -31.67912851        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612497        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139920       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975453        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975446         -988.384    -0.333
   2   3p1/2 -1/2   1   5      -1.67782386        -5185.040     0.333
   2   3p3/2  1/2  -2   6      -1.62975438          988.376     0.333
   2   3p1/2  1/2   1   2      -1.67782394         5185.048    -0.333
   2   3p3/2  3/2  -2   2      -1.62975430         2965.141     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   8    -392.02534458     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534457      2023733.277     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059294      -180158.113    -0.998
   3   2s1/2  1/2  -1   2     -42.98059201       180158.118     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467313       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467288       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.10496588       -53013.557     0.332
   3   2p3/2  1/2  -2   2     -35.58467264        10092.038     0.333
   3   2p1/2  1/2   1   2     -36.10496612        53013.579    -0.332
   3   2p3/2  3/2  -2   1     -35.58467240        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790588       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790347        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052327        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052248        -1199.471    -0.333
   3   3p1/2 -1/2   1   5      -2.07193050        -6320.501     0.333
   3   3p3/2  1/2  -2   2      -2.01052170         1199.393     0.333
   3   3p1/2  1/2   1   2      -2.07193129         6320.579    -0.333
   3   3p3/2  3/2  -2   2      -2.01052091         3598.296     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    -430.20233045     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233044      2312158.829     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798266      -209108.702    -0.998
   4   2s1/2  1/2  -1   2     -48.04798304       209108.700     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258487       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258497       -11728.800    -0.333
   4   2p1/2 -1/2   1   5     -40.73617528       -61882.889     0.332
   4   2p3/2  1/2  -2   2     -40.10258507        11728.809     0.333
   4   2p1/2  1/2   1   2     -40.73617518        61882.881    -0.332
   4   2p3/2  3/2  -2   1     -40.10258516        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771270       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771358        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081173        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081201        -1427.976    -0.333
   4   3p1/2 -1/2   1   5      -2.45750919        -7561.595     0.333
   4   3p3/2  1/2  -2   2      -2.38081230         1428.003     0.333
   4   3p1/2  1/2   1   2      -2.45750890         7561.568    -0.333
   4   3p3/2  3/2  -2   2      -2.38081258         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.444    -0.992
   5   1s1/2  1/2  -1   1    -355.65220199      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530454      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530451       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789226       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789225        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087942       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789224         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087943        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789224        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524438       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524428        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110638        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110635         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940066        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110632          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940069         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110629         2976.135     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000026

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972685     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972684      2023733.738     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574401      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574419       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972270       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972275       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001197       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972280        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001193        53013.227    -0.332
   6   2p3/2  3/2  -2   1     -35.61972284        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773862       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773909        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866547        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866562        -1202.267    -0.333
   6   3p1/2 -1/2   1   5      -2.10025058        -6335.041     0.333
   6   3p3/2  1/2  -2   2      -2.03866578         1202.282     0.333
   6   3p1/2  1/2   1   2      -2.10025043         6335.026    -0.333
   6   3p3/2  3/2  -2   2      -2.03866593         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299072     -2312162.896    -0.990
   7   1s1/2  1/2  -1   1    -430.22299073      2312162.895     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719082      -209110.580    -0.998
   7   2s1/2  1/2  -1   2     -48.06719272       209110.569     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189955       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190004       -11728.946    -0.333
   7   2p1/2 -1/2   1   5     -40.75550112       -61883.778     0.332
   7   2p3/2  1/2  -2   2     -40.12190053        11728.992     0.333
   7   2p1/2  1/2   1   2     -40.75550063        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190103        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501581       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502026        29955.254     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721100        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721245        -1429.456    -0.333
   7   3p1/2 -1/2   1   5      -2.47401295        -7569.413     0.333
   7   3p3/2  1/2  -2   2      -2.39721389         1429.592     0.333
   7   3p1/2  1/2   1   2      -2.47401150         7569.276    -0.333
   7   3p3/2  3/2  -2   2      -2.39721534         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539557
                  INT       -0.0362539557     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000536
                  INT       -0.0000000536     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   1.0000000013
 IT   2  charge   DNS       -0.0037341733
                  INT       -0.0037341733     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011268
                  INT       -0.0000011268     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000075
                  INT       -0.0000000075     RAT   0.9999999965
 IT   3  charge   DNS        0.0111533289
                  INT        0.0111533289     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015681
                  INT       -0.0000015681     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000264
                  INT        0.0000000264     RAT   0.9999999995
 IT   4  charge   DNS        0.0115437024
                  INT        0.0115437024     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000014063
                  INT       -0.0000014063     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000206
                  INT        0.0000000206     RAT   0.9999999989
 IT   5  charge   DNS       -0.0637696689
                  INT       -0.0637696689     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004298
                  INT       -0.0000004298     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000095
                  INT       -0.0000000095     RAT   0.9999999992
 IT   6  charge   DNS       -0.0686340269
                  INT       -0.0686340269     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001726
                  INT       -0.0000001726     RAT   0.9999999999
 IT   6  orbital  DNS       -0.0000000608
                  INT       -0.0000000608     RAT   0.9999999993
 IT   7  charge   DNS       -0.0620120378
                  INT       -0.0620120378     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017897
                  INT        0.0000017897     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002858
                  INT       -0.0000002858     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200001913
 <SCF>:     TOTDOSEF    25.4203097528  TOTDOSEFX   25.4203097528

 <CHRDNS>:  TOTNOS       9.0200001913  DQ           0.0000001913
 <CHRDNS>:  TOTDOS      25.4203097528  TOTDOSX     25.4203097528


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000019 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0003  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0000   0.0000   0.00001  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000   0.0000   0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         3.50639205 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751897 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728377 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0006   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094157 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219726 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787042536487     
 <SCF>:   QEL    21.894006191724380     
 <SCF>:   QEL    22.983932034785095     
 <SCF>:   QEL    24.059624479645624     
 <SCF>:   QEL    21.944835156481741     
 <SCF>:   QEL    23.034457013938269     
 <SCF>:   QEL    24.114502025702510     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.9510D-07     B =  4.1013D-07
     rms-error for type  2:  V =  6.7321D-07     B =  4.5049D-07
     rms-error for type  3:  V =  7.1315D-07     B =  1.9076D-06
     rms-error for type  4:  V =  8.2639D-07     B =  1.6744D-06
     rms-error for type  5:  V =  4.3730D-07     B =  2.2909D-07
     rms-error for type  6:  V =  5.0886D-07     B =  2.6963D-07
     rms-error for type  7:  V =  7.4309D-07     B =  2.0497D-07
     iter. 161     average:  V =  8.2639D-07     B =  1.9076D-06

     execution time for last iteration        13.228 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 161 ERR 0.826E-06 0.191E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025345     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202331     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222991     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648103      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648102       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092444       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092442        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165659        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165658        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397508        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165658         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397508         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165657         3543.492     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:  0.00000012

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308015     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308014      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322486      -154130.408    -0.999
   2   2s1/2  1/2  -1   1     -38.12322477       154130.408     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612506       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612504        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912851       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612502         8615.536     0.333
   2   2p1/2  1/2   1   2     -31.67912854        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612499        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139921       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975454        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975446         -988.384    -0.333
   2   3p1/2 -1/2   1   5      -1.67782386        -5185.040     0.333
   2   3p3/2  1/2  -2   6      -1.62975438          988.376     0.333
   2   3p1/2  1/2   1   2      -1.67782394         5185.048    -0.333
   2   3p3/2  3/2  -2   2      -1.62975430         2965.141     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   8    -392.02534462     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534461      2023733.277     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059294      -180158.113    -0.998
   3   2s1/2  1/2  -1   2     -42.98059203       180158.118     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467314       -30276.148    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467290       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.10496589       -53013.557     0.332
   3   2p3/2  1/2  -2   2     -35.58467266        10092.038     0.333
   3   2p1/2  1/2   1   2     -36.10496613        53013.579    -0.332
   3   2p3/2  3/2  -2   1     -35.58467242        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790587       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790349        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052326        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052248        -1199.470    -0.333
   3   3p1/2 -1/2   1   5      -2.07193051        -6320.501     0.333
   3   3p3/2  1/2  -2   2      -2.01052171         1199.394     0.333
   3   3p1/2  1/2   1   2      -2.07193129         6320.578    -0.333
   3   3p3/2  3/2  -2   2      -2.01052093         3598.296     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    -430.20233052     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233051      2312158.829     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798269      -209108.702    -0.998
   4   2s1/2  1/2  -1   2     -48.04798305       209108.700     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258490       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258499       -11728.800    -0.333
   4   2p1/2 -1/2   1   5     -40.73617529       -61882.889     0.332
   4   2p3/2  1/2  -2   2     -40.10258509        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.73617520        61882.881    -0.332
   4   2p3/2  3/2  -2   1     -40.10258518        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771272       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771356        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081175        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081202        -1427.977    -0.333
   4   3p1/2 -1/2   1   5      -2.45750918        -7561.595     0.333
   4   3p3/2  1/2  -2   2      -2.38081229         1428.003     0.333
   4   3p1/2  1/2   1   2      -2.45750891         7561.569    -0.333
   4   3p3/2  3/2  -2   2      -2.38081256         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220199      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530453      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530450       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789225       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789224        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087941       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789223         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087942        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789222        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524438       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524428        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110638        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110635         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940066        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110632          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940069         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110629         2976.135     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000026

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972686     -2023733.738    -0.991
   6   1s1/2  1/2  -1   1    -392.05972686      2023733.738     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574401      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574419       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972270       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972275       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001197       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972279        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001193        53013.227    -0.332
   6   2p3/2  3/2  -2   1     -35.61972284        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773863       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773909        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866548        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866563        -1202.267    -0.333
   6   3p1/2 -1/2   1   5      -2.10025058        -6335.041     0.333
   6   3p3/2  1/2  -2   6      -2.03866578         1202.282     0.333
   6   3p1/2  1/2   1   2      -2.10025043         6335.026    -0.333
   6   3p3/2  3/2  -2   2      -2.03866592         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299078     -2312162.896    -0.990
   7   1s1/2  1/2  -1   1    -430.22299079      2312162.895     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719084      -209110.580    -0.998
   7   2s1/2  1/2  -1   2     -48.06719274       209110.569     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189957       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190006       -11728.946    -0.333
   7   2p1/2 -1/2   1   5     -40.75550114       -61883.778     0.332
   7   2p3/2  1/2  -2   2     -40.12190056        11728.992     0.333
   7   2p1/2  1/2   1   2     -40.75550065        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190105        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501581       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502027        29955.254     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721101        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721245        -1429.455    -0.333
   7   3p1/2 -1/2   1   5      -2.47401295        -7569.413     0.333
   7   3p3/2  1/2  -2   2      -2.39721390         1429.592     0.333
   7   3p1/2  1/2   1   2      -2.47401150         7569.276    -0.333
   7   3p3/2  3/2  -2   2      -2.39721535         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539527
                  INT       -0.0362539527     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000529
                  INT       -0.0000000529     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   1.0000000021
 IT   2  charge   DNS       -0.0037341758
                  INT       -0.0037341758     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011286
                  INT       -0.0000011286     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000074
                  INT       -0.0000000074     RAT   1.0000000037
 IT   3  charge   DNS        0.0111533368
                  INT        0.0111533368     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015663
                  INT       -0.0000015663     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000263
                  INT        0.0000000263     RAT   1.0000000000
 IT   4  charge   DNS        0.0115437159
                  INT        0.0115437159     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000014005
                  INT       -0.0000014005     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000202
                  INT        0.0000000202     RAT   0.9999999990
 IT   5  charge   DNS       -0.0637696596
                  INT       -0.0637696596     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004265
                  INT       -0.0000004265     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000095
                  INT       -0.0000000095     RAT   1.0000000029
 IT   6  charge   DNS       -0.0686340145
                  INT       -0.0686340145     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001683
                  INT       -0.0000001683     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000608
                  INT       -0.0000000608     RAT   1.0000000004
 IT   7  charge   DNS       -0.0620120238
                  INT       -0.0620120238     RAT   1.0000000000
 IT   7  spin     DNS        0.0000017964
                  INT        0.0000017964     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002860
                  INT       -0.0000002860     RAT   0.9999999998

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000454
 <SCF>:     TOTDOSEF    25.4203105425  TOTDOSEFX   25.4203105425

 <CHRDNS>:  TOTNOS       9.0200000454  DQ           0.0000000454
 <CHRDNS>:  TOTDOS      25.4203105425  TOTDOSX     25.4203105425


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000005 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329790 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0003  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111166 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0000   0.0000   0.00000  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000   0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50639201 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0006   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094162 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219725 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787044404998     
 <SCF>:   QEL    21.894006216701314     
 <SCF>:   QEL    22.983932037710542     
 <SCF>:   QEL    24.059624415532841     
 <SCF>:   QEL    21.944835151956774     
 <SCF>:   QEL    23.034457004612104     
 <SCF>:   QEL    24.114502116386319     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.5170D-07     B =  3.9677D-07
     rms-error for type  2:  V =  1.9887D-07     B =  4.3678D-07
     rms-error for type  3:  V =  4.8687D-07     B =  1.8662D-06
     rms-error for type  4:  V =  2.9003D-07     B =  1.6417D-06
     rms-error for type  5:  V =  6.2740D-07     B =  2.2693D-07
     rms-error for type  6:  V =  3.1245D-07     B =  2.6042D-07
     rms-error for type  7:  V =  3.2728D-07     B =  1.8380D-07
     iter. 162     average:  V =  6.2740D-07     B =  1.8662D-06

     execution time for last iteration        13.288 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 162 ERR 0.627E-06 0.187E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025345     2     2    core     -
          V      3  23   2  s  1/2     -42.980592     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202331     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165305     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222991     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648102      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648100       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092444       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092443        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165660        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165659        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397509        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165659         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397509         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165658         3543.492     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:  0.00000012

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308019     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308018      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322487      -154130.408    -0.999
   2   2s1/2  1/2  -1   1     -38.12322479       154130.408     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612508       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612506        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912853       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612504         8615.536     0.333
   2   2p1/2  1/2   1   2     -31.67912855        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612501        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139922       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975455        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975447         -988.385    -0.333
   2   3p1/2 -1/2   1   5      -1.67782387        -5185.040     0.333
   2   3p3/2  1/2  -2   6      -1.62975439          988.376     0.333
   2   3p1/2  1/2   1   2      -1.67782395         5185.048    -0.333
   2   3p3/2  3/2  -2   2      -1.62975431         2965.141     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   8    -392.02534465     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534465      2023733.278     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059295      -180158.113    -0.998
   3   2s1/2  1/2  -1   2     -42.98059205       180158.118     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467315       -30276.149    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467291       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.10496591       -53013.557     0.332
   3   2p3/2  1/2  -2   2     -35.58467268        10092.038     0.333
   3   2p1/2  1/2   1   2     -36.10496614        53013.579    -0.332
   3   2p3/2  3/2  -2   1     -35.58467244        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790585       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790350        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052324        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052248        -1199.470    -0.333
   3   3p1/2 -1/2   1   5      -2.07193052        -6320.502     0.333
   3   3p3/2  1/2  -2   2      -2.01052171         1199.394     0.333
   3   3p1/2  1/2   1   2      -2.07193129         6320.578    -0.333
   3   3p3/2  3/2  -2   2      -2.01052095         3598.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.004
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233059     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233059      2312158.829     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798271      -209108.702    -0.998
   4   2s1/2  1/2  -1   2     -48.04798306       209108.700     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258493       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258502       -11728.800    -0.333
   4   2p1/2 -1/2   1   5     -40.73617532       -61882.889     0.332
   4   2p3/2  1/2  -2   2     -40.10258511        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.73617523        61882.881    -0.332
   4   2p3/2  3/2  -2   1     -40.10258520        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771275       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771355        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081177        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081203        -1427.978    -0.333
   4   3p1/2 -1/2   1   5      -2.45750918        -7561.594     0.333
   4   3p3/2  1/2  -2   2      -2.38081229         1428.002     0.333
   4   3p1/2  1/2   1   2      -2.45750892         7561.569    -0.333
   4   3p3/2  3/2  -2   2      -2.38081255         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220199      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530452      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530449       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789224       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789223        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087940       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789222         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087941        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789221        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524438       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524429        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110639        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110635         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940066        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110632          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940069         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110629         2976.134     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000026

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972688     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972688      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574401      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574419       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972270       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972275       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001197       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972279        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001193        53013.227    -0.332
   6   2p3/2  3/2  -2   1     -35.61972284        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773863       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773909        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866549        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866563        -1202.267    -0.333
   6   3p1/2 -1/2   1   5      -2.10025058        -6335.041     0.333
   6   3p3/2  1/2  -2   6      -2.03866578         1202.282     0.333
   6   3p1/2  1/2   1   2      -2.10025044         6335.026    -0.333
   6   3p3/2  3/2  -2   2      -2.03866592         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299083     -2312162.896    -0.990
   7   1s1/2  1/2  -1   1    -430.22299084      2312162.895     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719085      -209110.580    -0.998
   7   2s1/2  1/2  -1   2     -48.06719275       209110.569     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189958       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190007       -11728.946    -0.333
   7   2p1/2 -1/2   1   5     -40.75550115       -61883.778     0.332
   7   2p3/2  1/2  -2   2     -40.12190057        11728.992     0.333
   7   2p1/2  1/2   1   2     -40.75550067        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190106        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501581       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502027        29955.254     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721100        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721245        -1429.455    -0.333
   7   3p1/2 -1/2   1   5      -2.47401295        -7569.413     0.333
   7   3p3/2  1/2  -2   2      -2.39721390         1429.592     0.333
   7   3p1/2  1/2   1   2      -2.47401150         7569.276    -0.333
   7   3p3/2  3/2  -2   2      -2.39721535         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539524
                  INT       -0.0362539524     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000522
                  INT       -0.0000000522     RAT   0.9999999999
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   0.9999999962
 IT   2  charge   DNS       -0.0037341738
                  INT       -0.0037341738     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011305
                  INT       -0.0000011305     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000072
                  INT       -0.0000000072     RAT   0.9999999989
 IT   3  charge   DNS        0.0111533398
                  INT        0.0111533398     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015646
                  INT       -0.0000015646     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000263
                  INT        0.0000000263     RAT   1.0000000011
 IT   4  charge   DNS        0.0115437185
                  INT        0.0115437185     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000013945
                  INT       -0.0000013945     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000197
                  INT        0.0000000197     RAT   1.0000000001
 IT   5  charge   DNS       -0.0637696586
                  INT       -0.0637696586     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004232
                  INT       -0.0000004232     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000096
                  INT       -0.0000000096     RAT   0.9999999981
 IT   6  charge   DNS       -0.0686340138
                  INT       -0.0686340138     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001639
                  INT       -0.0000001639     RAT   0.9999999999
 IT   6  orbital  DNS       -0.0000000608
                  INT       -0.0000000608     RAT   0.9999999996
 IT   7  charge   DNS       -0.0620120270
                  INT       -0.0620120270     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018034
                  INT        0.0000018034     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002861
                  INT       -0.0000002861     RAT   1.0000000002

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000237
 <SCF>:     TOTDOSEF    25.4203101251  TOTDOSEFX   25.4203101251

 <CHRDNS>:  TOTNOS       9.0200000237  DQ           0.0000000237
 <CHRDNS>:  TOTDOS      25.4203101251  TOTDOSX     25.4203101251


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0003  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500349 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0000  -0.0000   0.00000  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50639203 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0006   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094154 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219724 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787043985485     
 <SCF>:   QEL    21.894006234911970     
 <SCF>:   QEL    22.983932053150493     
 <SCF>:   QEL    24.059624466447229     
 <SCF>:   QEL    21.944835164508724     
 <SCF>:   QEL    23.034457019888450     
 <SCF>:   QEL    24.114501994730713     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421   0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.6885D-07     B =  3.8338D-07
     rms-error for type  2:  V =  1.6354D-07     B =  4.2294D-07
     rms-error for type  3:  V =  4.6828D-07     B =  1.8238D-06
     rms-error for type  4:  V =  6.2418D-07     B =  1.6084D-06
     rms-error for type  5:  V =  2.9206D-07     B =  2.2476D-07
     rms-error for type  6:  V =  5.4866D-07     B =  2.5111D-07
     rms-error for type  7:  V =  1.0774D-06     B =  1.6319D-07
     iter. 163     average:  V =  1.0774D-06     B =  1.8238D-06

     execution time for last iteration        13.329 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 163 ERR 0.108E-05 0.182E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025345     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202331     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222991     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648100      -345271.032    -0.997
   1   1s1/2  1/2  -1   1    -109.38648099       345271.032     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092445       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092444        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165660        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165660        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397509        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165659         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397509         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165659         3543.492     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:  0.00000011

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308022     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308021      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322489      -154130.408    -0.999
   2   2s1/2  1/2  -1   1     -38.12322480       154130.408     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612509       -25846.610    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612507        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912854       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612505         8615.536     0.333
   2   2p1/2  1/2   1   2     -31.67912857        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612502        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139922       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975455        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975447         -988.385    -0.333
   2   3p1/2 -1/2   1   5      -1.67782387        -5185.040     0.333
   2   3p3/2  1/2  -2   6      -1.62975439          988.376     0.333
   2   3p1/2  1/2   1   2      -1.67782395         5185.048    -0.333
   2   3p3/2  3/2  -2   2      -1.62975431         2965.141     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   8    -392.02534468     -2023733.277    -0.991
   3   1s1/2  1/2  -1   1    -392.02534467      2023733.278     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059295      -180158.113    -0.998
   3   2s1/2  1/2  -1   2     -42.98059206       180158.118     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467315       -30276.149    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467292       -10092.061    -0.333
   3   2p1/2 -1/2   1   5     -36.10496592       -53013.557     0.332
   3   2p3/2  1/2  -2   2     -35.58467269        10092.038     0.333
   3   2p1/2  1/2   1   2     -36.10496615        53013.579    -0.332
   3   2p3/2  3/2  -2   1     -35.58467245        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790584       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790352        25384.340     1.000
                                                     -0.002     0.000

   3   3p3/2 -3/2  -2  14      -2.01052323        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052248        -1199.469    -0.333
   3   3p1/2 -1/2   1   5      -2.07193052        -6320.502     0.333
   3   3p3/2  1/2  -2   2      -2.01052172         1199.394     0.333
   3   3p1/2  1/2   1   2      -2.07193128         6320.577    -0.333
   3   3p3/2  3/2  -2   2      -2.01052096         3598.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233064     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233064      2312158.829     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798273      -209108.702    -0.998
   4   2s1/2  1/2  -1   2     -48.04798306       209108.700     0.998
                                                     -0.002     0.000

   4   2p3/2 -3/2  -2   9     -40.10258495       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258504       -11728.800    -0.333
   4   2p1/2 -1/2   1   5     -40.73617533       -61882.889     0.332
   4   2p3/2  1/2  -2   2     -40.10258512        11728.808     0.333
   4   2p1/2  1/2   1   2     -40.73617525        61882.881    -0.332
   4   2p3/2  3/2  -2   1     -40.10258521        35186.412     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771276       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771354        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081179        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081204        -1427.978    -0.333
   4   3p1/2 -1/2   1   5      -2.45750918        -7561.594     0.333
   4   3p3/2  1/2  -2   2      -2.38081229         1428.002     0.333
   4   3p1/2  1/2   1   2      -2.45750893         7561.570    -0.333
   4   3p3/2  3/2  -2   2      -2.38081254         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220199      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530451      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530448       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789223       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789222        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087940       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789221         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087940        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789221        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524438       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524429        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110639        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110635         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940066        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110632          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940069         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110629         2976.134     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000026

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972689     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972689      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574400      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574418       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972270       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972275       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001197       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972279        10091.991     0.333
   6   2p1/2  1/2   1   2     -36.14001193        53013.227    -0.332
   6   2p3/2  3/2  -2   1     -35.61972284        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773864       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773909        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866549        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866563        -1202.268    -0.333
   6   3p1/2 -1/2   1   5      -2.10025058        -6335.041     0.333
   6   3p3/2  1/2  -2   6      -2.03866578         1202.282     0.333
   6   3p1/2  1/2   1   2      -2.10025044         6335.026    -0.333
   6   3p3/2  3/2  -2   2      -2.03866592         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299087     -2312162.896    -0.990
   7   1s1/2  1/2  -1   1    -430.22299088      2312162.896     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719085      -209110.580    -0.998
   7   2s1/2  1/2  -1   2     -48.06719276       209110.570     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189959       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190009       -11728.946    -0.333
   7   2p1/2 -1/2   1   5     -40.75550116       -61883.778     0.332
   7   2p3/2  1/2  -2   2     -40.12190058        11728.992     0.333
   7   2p1/2  1/2   1   2     -40.75550068        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190108        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501581       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502028        29955.254     1.000
                                                      0.004    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721100        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721245        -1429.455    -0.333
   7   3p1/2 -1/2   1   5      -2.47401295        -7569.413     0.333
   7   3p3/2  1/2  -2   2      -2.39721390         1429.592     0.333
   7   3p1/2  1/2   1   2      -2.47401150         7569.276    -0.333
   7   3p3/2  3/2  -2   2      -2.39721535         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539523
                  INT       -0.0362539523     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000517
                  INT       -0.0000000517     RAT   1.0000000001
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   0.9999999969
 IT   2  charge   DNS       -0.0037341741
                  INT       -0.0037341741     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011318
                  INT       -0.0000011318     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000071
                  INT       -0.0000000071     RAT   0.9999999970
 IT   3  charge   DNS        0.0111533396
                  INT        0.0111533396     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015634
                  INT       -0.0000015634     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000263
                  INT        0.0000000263     RAT   0.9999999995
 IT   4  charge   DNS        0.0115437186
                  INT        0.0115437186     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000013904
                  INT       -0.0000013904     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000194
                  INT        0.0000000194     RAT   1.0000000029
 IT   5  charge   DNS       -0.0637696583
                  INT       -0.0637696583     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000004208
                  INT       -0.0000004208     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000096
                  INT       -0.0000000096     RAT   1.0000000026
 IT   6  charge   DNS       -0.0686340135
                  INT       -0.0686340135     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001608
                  INT       -0.0000001608     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000608
                  INT       -0.0000000608     RAT   1.0000000000
 IT   7  charge   DNS       -0.0620120262
                  INT       -0.0620120262     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018083
                  INT        0.0000018083     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002862
                  INT       -0.0000002862     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200000227
 <SCF>:     TOTDOSEF    25.4203102289  TOTDOSEFX   25.4203102289

 <CHRDNS>:  TOTNOS       9.0200000227  DQ           0.0000000227
 <CHRDNS>:  TOTDOS      25.4203102289  TOTDOSX     25.4203102289


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000002 els.
 E_F CORRECTION     -0.00000000
 NEW FERMI ENERGY    0.70186466


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000     0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329789 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0003  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111167 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500348 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0000  -0.0000   0.00000  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50639202 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751896 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728376 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0006   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094154 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219723 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787044240200     
 <SCF>:   QEL    21.894006233240649     
 <SCF>:   QEL    22.983932047975230     
 <SCF>:   QEL    24.059624461805079     
 <SCF>:   QEL    21.944835164048754     
 <SCF>:   QEL    23.034457015506032     
 <SCF>:   QEL    24.114502011129957     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality     -0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607  -0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962   0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295677

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.4842D-07     B =  3.7413D-07
     rms-error for type  2:  V =  1.5255D-07     B =  4.1328D-07
     rms-error for type  3:  V =  4.8934D-07     B =  1.7942D-06
     rms-error for type  4:  V =  5.8364D-07     B =  1.5851D-06
     rms-error for type  5:  V =  3.0189D-07     B =  2.2329D-07
     rms-error for type  6:  V =  4.7190D-07     B =  2.4462D-07
     rms-error for type  7:  V =  8.8690D-07     B =  1.4934D-07
     iter. 164     average:  V =  8.8690D-07     B =  1.7942D-06

     execution time for last iteration        13.333 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 164 ERR 0.887E-06 0.179E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295677    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750924     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613080     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025345     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202331     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736175
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222991     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121900     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648089      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648088       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092450       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092450        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165664        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165664        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397514        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165664         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397514         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165663         3543.492     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:  0.00000009

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308049     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308048      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322498      -154130.408    -0.999
   2   2s1/2  1/2  -1   1     -38.12322489       154130.409     0.999
                                                      0.000    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612521       -25846.611    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612518        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912866       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612516         8615.536     0.333
   2   2p1/2  1/2   1   2     -31.67912868        45068.354    -0.332
   2   2p3/2  3/2  -2   1     -31.25612513        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139925       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975458        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975449         -988.385    -0.333
   2   3p1/2 -1/2   1   5      -1.67782388        -5185.039     0.333
   2   3p3/2  1/2  -2   6      -1.62975440          988.376     0.333
   2   3p1/2  1/2   1   2      -1.67782397         5185.049    -0.333
   2   3p3/2  3/2  -2   2      -1.62975431         2965.141     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   8    -392.02534492     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534491      2023733.278     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059299      -180158.113    -0.998
   3   2s1/2  1/2  -1   2     -42.98059217       180158.118     0.998
                                                      0.005    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467322       -30276.149    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467300       -10092.060    -0.333
   3   2p1/2 -1/2   1   5     -36.10496602       -53013.558     0.332
   3   2p3/2  1/2  -2   2     -35.58467279        10092.039     0.333
   3   2p1/2  1/2   1   2     -36.10496623        53013.578    -0.332
   3   2p3/2  3/2  -2   1     -35.58467257        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790575       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790363        25384.340     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01052314        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052245        -1199.466    -0.333
   3   3p1/2 -1/2   1   5      -2.07193057        -6320.505     0.333
   3   3p3/2  1/2  -2   2      -2.01052176         1199.398     0.333
   3   3p1/2  1/2   1   2      -2.07193126         6320.574    -0.333
   3   3p3/2  3/2  -2   2      -2.01052107         3598.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233111     -2312158.829    -0.990
   4   1s1/2  1/2  -1   1    -430.20233110      2312158.829     0.990
                                                     -0.000     0.000

   4   2s1/2 -1/2  -1   7     -48.04798290      -209108.702    -0.998
   4   2s1/2  1/2  -1   1     -48.04798311       209108.701     0.998
                                                     -0.001     0.000

   4   2p3/2 -3/2  -2   9     -40.10258514       -35186.413    -0.998
   4   2p3/2 -1/2  -2   3     -40.10258520       -11728.802    -0.333
   4   2p1/2 -1/2   1   5     -40.73617546       -61882.888     0.332
   4   2p3/2  1/2  -2   2     -40.10258525        11728.807     0.333
   4   2p1/2  1/2   1   2     -40.73617541        61882.883    -0.332
   4   2p3/2  3/2  -2   1     -40.10258530        35186.413     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771292       -29938.264    -1.000
   4   3s1/2  1/2  -1   2      -4.48771342        29938.265     1.000
                                                      0.001    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081194        -4283.969    -1.000
   4   3p3/2 -1/2  -2   3      -2.38081210        -1427.982    -0.333
   4   3p1/2 -1/2   1   5      -2.45750915        -7561.589     0.333
   4   3p3/2  1/2  -2   6      -2.38081226         1427.997     0.333
   4   3p1/2  1/2   1   2      -2.45750899         7561.574    -0.333
   4   3p3/2  3/2  -2   2      -2.38081242         4283.970     1.000
                                                     -0.000    -0.000

  ---------------------------------------------------------
                                                     -0.001
                                      (S)            -0.001
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4: -0.00000000

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220199      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530444      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530441       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789216       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789215        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087933       -45066.883     0.332
   5   2p3/2  1/2  -2   1     -31.29789215         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087934        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789214        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524439       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524429        21263.481     1.000
                                                      0.000    -0.000

   5   3p3/2 -3/2  -2  15      -1.66110640        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110636         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940067        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110633          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940070         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110630         2976.134     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000025

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972701     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972701      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574399      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574415       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972270       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972274       -10091.986    -0.333
   6   2p1/2 -1/2   1   5     -36.14001196       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972278        10091.990     0.333
   6   2p1/2  1/2   1   2     -36.14001192        53013.227    -0.332
   6   2p3/2  3/2  -2   1     -35.61972282        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773868       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773907        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866553        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866566        -1202.268    -0.333
   6   3p1/2 -1/2   1   5      -2.10025059        -6335.040     0.333
   6   3p3/2  1/2  -2   6      -2.03866579         1202.281     0.333
   6   3p1/2  1/2   1   2      -2.10025046         6335.027    -0.333
   6   3p3/2  3/2  -2   2      -2.03866591         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299122     -2312162.896    -0.990
   7   1s1/2  1/2  -1   1    -430.22299123      2312162.896     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719093      -209110.581    -0.998
   7   2s1/2  1/2  -1   2     -48.06719285       209110.570     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189970       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190020       -11728.945    -0.333
   7   2p1/2 -1/2   1   5     -40.75550128       -61883.779     0.332
   7   2p3/2  1/2  -2   2     -40.12190070        11728.992     0.333
   7   2p1/2  1/2   1   2     -40.75550079        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190120        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501580       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502031        29955.254     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721100        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721246        -1429.455    -0.333
   7   3p1/2 -1/2   1   5      -2.47401297        -7569.414     0.333
   7   3p3/2  1/2  -2   2      -2.39721392         1429.592     0.333
   7   3p1/2  1/2   1   2      -2.47401151         7569.275    -0.333
   7   3p3/2  3/2  -2   2      -2.39721538         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539550
                  INT       -0.0362539550     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000471
                  INT       -0.0000000471     RAT   1.0000000002
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   0.9999999941
 IT   2  charge   DNS       -0.0037341717
                  INT       -0.0037341717     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011452
                  INT       -0.0000011452     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000059
                  INT       -0.0000000059     RAT   0.9999999977
 IT   3  charge   DNS        0.0111533288
                  INT        0.0111533288     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015528
                  INT       -0.0000015528     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000261
                  INT        0.0000000261     RAT   1.0000000002
 IT   4  charge   DNS        0.0115437044
                  INT        0.0115437044     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000013508
                  INT       -0.0000013508     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000166
                  INT        0.0000000166     RAT   0.9999999974
 IT   5  charge   DNS       -0.0637696668
                  INT       -0.0637696668     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003981
                  INT       -0.0000003981     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000099
                  INT       -0.0000000099     RAT   0.9999999998
 IT   6  charge   DNS       -0.0686340251
                  INT       -0.0686340251     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000001308
                  INT       -0.0000001308     RAT   1.0000000000
 IT   6  orbital  DNS       -0.0000000609
                  INT       -0.0000000609     RAT   1.0000000001
 IT   7  charge   DNS       -0.0620120356
                  INT       -0.0620120356     RAT   1.0000000000
 IT   7  spin     DNS        0.0000018567
                  INT        0.0000018567     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002875
                  INT       -0.0000002875     RAT   1.0000000005

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200001915
 <SCF>:     TOTDOSEF    25.4203102072  TOTDOSEFX   25.4203102072

 <CHRDNS>:  TOTNOS       9.0200001915  DQ           0.0000001915
 <CHRDNS>:  TOTDOS      25.4203102072  TOTDOSX     25.4203102072


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000019 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70186465


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329787 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0003  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111164 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500345 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0000  -0.0000   0.00000  0.00000     0.00 cor   -0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50639196 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00000 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751894 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000  0.00000    -0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000  -0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728373 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000  -0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0006   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094151 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219717 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787046617136     
 <SCF>:   QEL    21.894006234268730     
 <SCF>:   QEL    22.983932063107822     
 <SCF>:   QEL    24.059624401923344     
 <SCF>:   QEL    21.944835179444254     
 <SCF>:   QEL    23.034457022677746     
 <SCF>:   QEL    24.114502024799286     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516   0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450   0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  1.4670D-07     B =  2.8501D-07
     rms-error for type  2:  V =  7.4477D-08     B =  3.2066D-07
     rms-error for type  3:  V =  5.5289D-08     B =  1.5051D-06
     rms-error for type  4:  V =  1.3243D-07     B =  1.3602D-06
     rms-error for type  5:  V =  1.2133D-07     B =  2.1130D-07
     rms-error for type  6:  V =  3.2922D-07     B =  1.8202D-07
     rms-error for type  7:  V =  7.5075D-07     B =  8.2559D-08
     iter. 165     average:  V =  7.5075D-07     B =  1.5051D-06

     execution time for last iteration        13.307 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 165 ERR 0.751E-06 0.151E-05 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295678    SCF - cycle not converged  -  continue
 *******************************************************************************



 *******************************************************************************
                                  <SCFCHKNVAL>
 *******************************************************************************

          fix core and semi-core states and lower boundary for valence band

          bottom of energy contour for band states  EMIN   =  -0.200
          lower limit for semi-core states          ESCBOT =  -0.200
          upper limit for core states               ECTOP  =  -1.630

          table of detected bound states  (ignoring exchange splitting)

          elmt  IT   Z   n  l   j        E (Ry)      NSH  NSUM  state  changed

          Al     1  13   1  s  1/2    -109.386481     2     2    core     -
          Al     1  13   2  s  1/2      -6.750925     2     4    core     -
          Al     1  13   2  p  1/2      -3.993975
          Al     1  13   2  p  3/2      -3.961657     6    10    core     -

          Ti     2  22   1  s  1/2    -355.613081     2     2    core     -
          Ti     2  22   2  s  1/2     -38.123225     2     4    core     -
          Ti     2  22   2  p  1/2     -31.679129
          Ti     2  22   2  p  3/2     -31.256125     6    10    core     -
          Ti     2  22   3  s  1/2      -3.361399     2    12    core     -
          Ti     2  22   3  p  1/2      -1.677824
          Ti     2  22   3  p  3/2      -1.629754     6    18    core     -

          V      3  23   1  s  1/2    -392.025345     2     2    core     -
          V      3  23   2  s  1/2     -42.980593     2     4    core     -
          V      3  23   2  p  1/2     -36.104966
          V      3  23   2  p  3/2     -35.584673     6    10    core     -
          V      3  23   3  s  1/2      -3.927905     2    12    core     -
          V      3  23   3  p  1/2      -2.071931
          V      3  23   3  p  3/2      -2.010522     6    18    core     -

          Cr     4  24   1  s  1/2    -430.202332     2     2    core     -
          Cr     4  24   2  s  1/2     -48.047983     2     4    core     -
          Cr     4  24   2  p  1/2     -40.736176
          Cr     4  24   2  p  3/2     -40.102585     6    10    core     -
          Cr     4  24   3  s  1/2      -4.487713     2    12    core     -
          Cr     4  24   3  p  1/2      -2.457509
          Cr     4  24   3  p  3/2      -2.380812     6    18    core     -

          Ti     5  22   1  s  1/2    -355.652202     2     2    core     -
          Ti     5  22   2  s  1/2     -38.165304     2     4    core     -
          Ti     5  22   2  p  1/2     -31.720879
          Ti     5  22   2  p  3/2     -31.297892     6    10    core     -
          Ti     5  22   3  s  1/2      -3.395244     2    12    core     -
          Ti     5  22   3  p  1/2      -1.709401
          Ti     5  22   3  p  3/2      -1.661106     6    18    core     -

          V      6  23   1  s  1/2    -392.059727     2     2    core     -
          V      6  23   2  s  1/2     -43.015744     2     4    core     -
          V      6  23   2  p  1/2     -36.140012
          V      6  23   2  p  3/2     -35.619723     6    10    core     -
          V      6  23   3  s  1/2      -3.957739     2    12    core     -
          V      6  23   3  p  1/2      -2.100251
          V      6  23   3  p  3/2      -2.038666     6    18    core     -

          Cr     7  24   1  s  1/2    -430.222992     2     2    core     -
          Cr     7  24   2  s  1/2     -48.067192     2     4    core     -
          Cr     7  24   2  p  1/2     -40.755501
          Cr     7  24   2  p  3/2     -40.121901     6    10    core     -
          Cr     7  24   3  s  1/2      -4.505018     2    12    core     -
          Cr     7  24   3  p  1/2      -2.474012
          Cr     7  24   3  p  3/2      -2.397213     6    18    core     -



  ATOM   IT      :     1
  ATOMIC NUMBER  :    13

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   1   1s1/2 -1/2  -1   6    -109.38648071      -345271.031    -0.997
   1   1s1/2  1/2  -1   1    -109.38648070       345271.031     0.997
                                                      0.000    -0.000

   1   2s1/2 -1/2  -1  12      -6.75092458       -23335.480    -1.000
   1   2s1/2  1/2  -1   1      -6.75092459        23335.480     1.000
                                                      0.000    -0.000

   1   2p3/2 -3/2  -2  18      -3.96165671        -3543.492    -1.000
   1   2p3/2 -1/2  -2   1      -3.96165671        -1181.164    -0.333
   1   2p1/2 -1/2   1   4      -3.99397521        -6004.543     0.333
   1   2p3/2  1/2  -2   1      -3.96165672         1181.164     0.333
   1   2p1/2  1/2   1   1      -3.99397521         6004.543    -0.333
   1   2p3/2  3/2  -2   1      -3.96165672         3543.492     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:  0.00000004

  ATOM   IT      :     2
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   2   1s1/2 -1/2  -1   7    -355.61308093     -1761355.937    -0.992
   2   1s1/2  1/2  -1   1    -355.61308093      1761355.937     0.992
                                                      0.000    -0.000

   2   2s1/2 -1/2  -1   8     -38.12322514      -154130.409    -0.999
   2   2s1/2  1/2  -1   1     -38.12322503       154130.409     0.999
                                                      0.001    -0.000

   2   2p3/2 -3/2  -2  10     -31.25612540       -25846.611    -0.998
   2   2p3/2 -1/2  -2   3     -31.25612537        -8615.538    -0.333
   2   2p1/2 -1/2   1   6     -31.67912884       -45068.352     0.332
   2   2p3/2  1/2  -2   2     -31.25612534         8615.535     0.333
   2   2p1/2  1/2   1   2     -31.67912887        45068.355    -0.332
   2   2p3/2  3/2  -2   1     -31.25612531        25846.611     0.998
                                                     -0.000    -0.000

   2   3s1/2 -1/2  -1  11      -3.36139930       -21216.325    -1.000
   2   3s1/2  1/2  -1   2      -3.36139897        21216.325     1.000
                                                     -0.000     0.000

   2   3p3/2 -3/2  -2  14      -1.62975463        -2965.141    -1.000
   2   3p3/2 -1/2  -2   3      -1.62975452         -988.386    -0.333
   2   3p1/2 -1/2   1   5      -1.67782389        -5185.039     0.333
   2   3p3/2  1/2  -2   6      -1.62975441          988.375     0.333
   2   3p1/2  1/2   1   2      -1.67782400         5185.050    -0.333
   2   3p3/2  3/2  -2   2      -1.62975430         2965.141     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   8    -392.02534531     -2023733.278    -0.991
   3   1s1/2  1/2  -1   1    -392.02534530      2023733.278     0.991
                                                      0.000    -0.000

   3   2s1/2 -1/2  -1   7     -42.98059304      -180158.114    -0.998
   3   2s1/2  1/2  -1   2     -42.98059236       180158.118     0.998
                                                      0.004    -0.000

   3   2p3/2 -3/2  -2   9     -35.58467331       -30276.149    -0.998
   3   2p3/2 -1/2  -2   3     -35.58467313       -10092.058    -0.333
   3   2p1/2 -1/2   1   5     -36.10496619       -53013.560     0.332
   3   2p3/2  1/2  -2   2     -35.58467296        10092.041     0.333
   3   2p1/2  1/2   1   2     -36.10496637        53013.577    -0.332
   3   2p3/2  3/2  -2   1     -35.58467278        30276.149     0.998
                                                     -0.000    -0.000

   3   3s1/2 -1/2  -1  10      -3.92790558       -25384.341    -1.000
   3   3s1/2  1/2  -1   2      -3.92790383        25384.340     1.000
                                                     -0.001     0.000

   3   3p3/2 -3/2  -2  14      -2.01052298        -3598.296    -1.000
   3   3p3/2 -1/2  -2   3      -2.01052241        -1199.460    -0.333
   3   3p1/2 -1/2   1   5      -2.07193064        -6320.511     0.333
   3   3p3/2  1/2  -2   2      -2.01052184         1199.404     0.333
   3   3p1/2  1/2   1   2      -2.07193122         6320.568    -0.333
   3   3p3/2  3/2  -2   2      -2.01052126         3598.296     1.000
                                                     -0.000     0.000

  ---------------------------------------------------------
                                                      0.003
                                      (S)             0.003
  *********************************************************


          integrated core charge density for atom type    3: 18.00000000
          integrated core  spin  density for atom type    3:  0.00000001

  ATOM   IT      :     4
  ATOMIC NUMBER  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   4   1s1/2 -1/2  -1   6    -430.20233188     -2312158.830    -0.990
   4   1s1/2  1/2  -1   1    -430.20233187      2312158.830     0.990
                                                      0.000    -0.000

   4   2s1/2 -1/2  -1   7     -48.04798318      -209108.702    -0.998
   4   2s1/2  1/2  -1   1     -48.04798318       209108.702     0.998
                                                     -0.000     0.000

   4   2p3/2 -3/2  -2   9     -40.10258546       -35186.413    -0.998
   4   2p3/2 -1/2  -2   1     -40.10258546       -11728.804    -0.333
   4   2p1/2 -1/2   1   4     -40.73617568       -61882.886     0.332
   4   2p3/2  1/2  -2   1     -40.10258546        11728.804     0.333
   4   2p1/2  1/2   1   1     -40.73617568        61882.886    -0.332
   4   2p3/2  3/2  -2   1     -40.10258546        35186.413     0.998
                                                      0.000     0.000

   4   3s1/2 -1/2  -1  11      -4.48771321       -29938.265    -1.000
   4   3s1/2  1/2  -1   1      -4.48771321        29938.265     1.000
                                                      0.000    -0.000

   4   3p3/2 -3/2  -2  13      -2.38081222        -4283.970    -1.000
   4   3p3/2 -1/2  -2   1      -2.38081222        -1427.990    -0.333
   4   3p1/2 -1/2   1   4      -2.45750911        -7561.582     0.333
   4   3p3/2  1/2  -2   1      -2.38081222         1427.990     0.333
   4   3p1/2  1/2   1   1      -2.45750911         7561.582    -0.333
   4   3p3/2  3/2  -2   1      -2.38081222         4283.970     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    4: 18.00000000
          integrated core  spin  density for atom type    4:  0.00000008

  ATOM   IT      :     5
  ATOMIC NUMBER  :    22

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   5   1s1/2 -1/2  -1   7    -355.65220200     -1761353.445    -0.992
   5   1s1/2  1/2  -1   1    -355.65220199      1761353.445     0.992
                                                      0.000    -0.000

   5   2s1/2 -1/2  -1   8     -38.16530431      -154128.535    -0.999
   5   2s1/2  1/2  -1   1     -38.16530430       154128.535     0.999
                                                      0.000    -0.000

   5   2p3/2 -3/2  -2  10     -31.29789205       -25845.785    -0.998
   5   2p3/2 -1/2  -2   1     -31.29789204        -8615.262    -0.333
   5   2p1/2 -1/2   1   4     -31.72087922       -45066.884     0.332
   5   2p3/2  1/2  -2   1     -31.29789204         8615.262     0.333
   5   2p1/2  1/2   1   1     -31.72087923        45066.884    -0.332
   5   2p3/2  3/2  -2   1     -31.29789203        25845.785     0.998
                                                      0.000     0.000

   5   3s1/2 -1/2  -1  11      -3.39524440       -21263.481    -1.000
   5   3s1/2  1/2  -1   2      -3.39524430        21263.481     1.000
                                                     -0.000     0.000

   5   3p3/2 -3/2  -2  15      -1.66110641        -2976.134    -1.000
   5   3p3/2 -1/2  -2   2      -1.66110638         -992.045    -0.333
   5   3p1/2 -1/2   1   4      -1.70940068        -5203.768     0.333
   5   3p3/2  1/2  -2   2      -1.66110634          992.045     0.333
   5   3p1/2  1/2   1   2      -1.70940071         5203.768    -0.333
   5   3p3/2  3/2  -2   2      -1.66110631         2976.134     1.000
                                                      0.000     0.000

  ---------------------------------------------------------
                                                      0.000
                                      (S)             0.000
  *********************************************************


          integrated core charge density for atom type    5: 18.00000000
          integrated core  spin  density for atom type    5:  0.00000024

  ATOM   IT      :     6
  ATOMIC NUMBER  :    23

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   6   1s1/2 -1/2  -1   8    -392.05972721     -2023733.739    -0.991
   6   1s1/2  1/2  -1   1    -392.05972721      2023733.739     0.991
                                                     -0.000     0.000

   6   2s1/2 -1/2  -1   7     -43.01574397      -180158.153    -0.998
   6   2s1/2  1/2  -1   1     -43.01574409       180158.152     0.998
                                                     -0.001     0.000

   6   2p3/2 -3/2  -2   9     -35.61972269       -30275.965    -0.998
   6   2p3/2 -1/2  -2   3     -35.61972272       -10091.987    -0.333
   6   2p1/2 -1/2   1   5     -36.14001194       -53013.231     0.332
   6   2p3/2  1/2  -2   2     -35.61972275        10091.990     0.333
   6   2p1/2  1/2   1   2     -36.14001191        53013.228    -0.332
   6   2p3/2  3/2  -2   1     -35.61972279        30275.965     0.998
                                                      0.000     0.000

   6   3s1/2 -1/2  -1  10      -3.95773875       -25419.126    -1.000
   6   3s1/2  1/2  -1   2      -3.95773905        25419.126     1.000
                                                      0.000    -0.000

   6   3p3/2 -3/2  -2  14      -2.03866560        -3606.824    -1.000
   6   3p3/2 -1/2  -2   3      -2.03866570        -1202.270    -0.333
   6   3p1/2 -1/2   1   5      -2.10025060        -6335.038     0.333
   6   3p3/2  1/2  -2   6      -2.03866580         1202.280     0.333
   6   3p1/2  1/2   1   2      -2.10025050         6335.029    -0.333
   6   3p3/2  3/2  -2   2      -2.03866589         3606.824     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  :    24

  IT          MUE  KAP ITER      ENERGY        B (k-Gauss)      <S_z>  
   7   1s1/2 -1/2  -1   6    -430.22299182     -2312162.897    -0.990
   7   1s1/2  1/2  -1   1    -430.22299182      2312162.897     0.990
                                                     -0.000     0.000

   7   2s1/2 -1/2  -1   7     -48.06719106      -209110.582    -0.998
   7   2s1/2  1/2  -1   2     -48.06719301       209110.571     0.998
                                                     -0.011     0.000

   7   2p3/2 -3/2  -2   9     -40.12189987       -35186.907    -0.998
   7   2p3/2 -1/2  -2   3     -40.12190038       -11728.945    -0.333
   7   2p1/2 -1/2   1   5     -40.75550148       -61883.779     0.332
   7   2p3/2  1/2  -2   2     -40.12190089        11728.992     0.333
   7   2p1/2  1/2   1   2     -40.75550098        61883.734    -0.332
   7   2p3/2  3/2  -2   2     -40.12190140        35186.905     0.998
                                                      0.000     0.000

   7   3s1/2 -1/2  -1  11      -4.50501579       -29955.250    -1.000
   7   3s1/2  1/2  -1   2      -4.50502036        29955.254     1.000
                                                      0.005    -0.000

   7   3p3/2 -3/2  -2  14      -2.39721100        -4288.570    -1.000
   7   3p3/2 -1/2  -2   3      -2.39721248        -1429.454    -0.333
   7   3p1/2 -1/2   1   5      -2.47401301        -7569.415     0.333
   7   3p3/2  1/2  -2   2      -2.39721396         1429.593     0.333
   7   3p1/2  1/2   1   2      -2.47401152         7569.274    -0.333
   7   3p3/2  3/2  -2   2      -2.39721544         4288.571     1.000
                                                      0.000    -0.000

  ---------------------------------------------------------
                                                     -0.006
                                      (S)            -0.006
  *********************************************************


          integrated core charge density for atom type    7: 18.00000000
          integrated core  spin  density for atom type    7: -0.00000000


 *******************************************************************************
                                <MPI_SET_GROUPS>
 *******************************************************************************

     NPROCS = 144 MPI processes   NE =  32

     NPROCS = 144 MPI processes split into NGROUPS =  32


 <CHRDNS>:     CHECK temporary densities 
               for .NOT.EFCORRECT and IECURR = NETAB(IEPATH) 

 IT   1  charge   DNS       -0.0362539568
                  INT       -0.0362539568     RAT   1.0000000000
 IT   1  spin     DNS       -0.0000000388
                  INT       -0.0000000388     RAT   0.9999999996
 IT   1  orbital  DNS        0.0000000041
                  INT        0.0000000041     RAT   0.9999999893
 IT   2  charge   DNS       -0.0037341717
                  INT       -0.0037341717     RAT   1.0000000000
 IT   2  spin     DNS       -0.0000011700
                  INT       -0.0000011700     RAT   1.0000000000
 IT   2  orbital  DNS       -0.0000000038
                  INT       -0.0000000038     RAT   0.9999999965
 IT   3  charge   DNS        0.0111533184
                  INT        0.0111533184     RAT   1.0000000000
 IT   3  spin     DNS       -0.0000015354
                  INT       -0.0000015354     RAT   1.0000000000
 IT   3  orbital  DNS        0.0000000258
                  INT        0.0000000258     RAT   0.9999999989
 IT   4  charge   DNS        0.0115436922
                  INT        0.0115436922     RAT   1.0000000000
 IT   4  spin     DNS       -0.0000012817
                  INT       -0.0000012817     RAT   1.0000000000
 IT   4  orbital  DNS        0.0000000114
                  INT        0.0000000114     RAT   0.9999999938
 IT   5  charge   DNS       -0.0637696731
                  INT       -0.0637696731     RAT   1.0000000000
 IT   5  spin     DNS       -0.0000003582
                  INT       -0.0000003582     RAT   1.0000000000
 IT   5  orbital  DNS       -0.0000000105
                  INT       -0.0000000105     RAT   0.9999999998
 IT   6  charge   DNS       -0.0686340344
                  INT       -0.0686340344     RAT   1.0000000000
 IT   6  spin     DNS       -0.0000000775
                  INT       -0.0000000775     RAT   1.0000000002
 IT   6  orbital  DNS       -0.0000000611
                  INT       -0.0000000611     RAT   0.9999999996
 IT   7  charge   DNS       -0.0620120400
                  INT       -0.0620120400     RAT   1.0000000000
 IT   7  spin     DNS        0.0000019444
                  INT        0.0000019444     RAT   1.0000000000
 IT   7  orbital  DNS       -0.0000002901
                  INT       -0.0000002901     RAT   1.0000000000

 <SCF>:     TOTNOS       0.0000000000  TOTNOSX      9.0200003349
 <SCF>:     TOTDOSEF    25.4203107007  TOTDOSEFX   25.4203107007

 <CHRDNS>:  TOTNOS       9.0200003349  DQ           0.0000003349
 <CHRDNS>:  TOTDOS      25.4203107007  TOTDOSX     25.4203107007


 *******************************************************************************

 SPRKKR-run for: AlTiVCr_eta1.0

 results extrapolated to corrected Fermi energy:
 CHARGE MISFIT       0.00000033 els.
 E_F CORRECTION     -0.00000001
 NEW FERMI ENERGY    0.70186464


  33 E= 0.7019 0.0000          IT=   1  Al      
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.0824   1.0527    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.2469   1.5299    0.0000  -0.0000   0.00000 -0.00000    -0.00 ns     0.00
  d    1.3225   0.3134    0.0000   0.0000  -0.00000 -0.00000    -0.00 cor    0.00
  f    0.3656   0.0598    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum   3.0174   2.9558    0.0000  -0.0000  -0.00000 -0.00000    -0.00 v+c   -0.00
 E_band         1.28329783 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   2  Ti_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1052   0.5622    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.9442   0.6502    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   16.1411   2.6149   -0.0003  -0.0000   0.00002 -0.00000     0.00 cor    0.00
  f    0.3567   0.0667    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  18.5470   3.8940   -0.0002  -0.0000   0.00002 -0.00000    -0.00 v+c   -0.00
 E_band         2.24111157 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   3  V_1     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1016   0.6066    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7970   0.7175    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns    -0.00
  d   13.7323   3.5963    0.0000  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3465   0.0635    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  15.9774   4.9839    0.0000  -0.0000   0.00000  0.00000    -0.00 v+c    0.00
 E_band         2.88500336 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   4  Cr_1    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1010   0.6417    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.7422   0.7619    0.0000  -0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   11.5745   4.5954    0.0001  -0.0000   0.00000  0.00000     0.00 cor    0.00
  f    0.3353   0.0606    0.0000   0.0000  -0.00000  0.00000   -0.00
 sum  13.7530   6.0596    0.0001  -0.0000   0.00000  0.00000    -0.00 v+c   -0.00
 E_band         3.50639188 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   5  Ti_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1855   0.5482    0.0000  -0.0000  -0.00000  0.00000    -0.00 s      0.00
  p    1.3904   0.7388    0.0000  -0.0000  -0.00000  0.00000     0.00 ns     0.00
  d    9.9740   2.5881    0.0001  -0.0000  -0.00001 -0.00000     0.00 cor    0.00
  f    0.2859   0.0697    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  11.8357   3.9448    0.0001  -0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.14751890 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   6  V_2     
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1911   0.5884    0.0000  -0.0000  -0.00000 -0.00000     0.00 s     -0.00
  p    1.3435   0.7949    0.0000  -0.0000  -0.00000 -0.00000     0.00 ns     0.00
  d   15.7075   3.5845    0.0002   0.0000  -0.00001 -0.00000    -0.00 cor   -0.00
  f    0.2742   0.0666    0.0000  -0.0000   0.00000 -0.00000    0.00
 sum  17.5163   5.0345    0.0003   0.0000  -0.00001 -0.00000    -0.00 v+c   -0.00
 E_band         2.78728366 [Ry]
 -------------------------------------------------------------------------------

  33 E= 0.7019 0.0000          IT=   7  Cr_2    
         DOS      NOS     P_spin   m_spin    P_orb    m_orb     B_val      B_core
  s    0.1985   0.6162    0.0000   0.0000  -0.00000 -0.00000     0.00 s     -0.01
  p    1.3429   0.8247    0.0000   0.0000  -0.00000 -0.00000    -0.00 ns     0.00
  d   22.8767   4.6099    0.0005   0.0001   0.00002 -0.00000    -0.00 cor   -0.01
  f    0.2630   0.0637    0.0000  -0.0000   0.00000 -0.00000   -0.00
 sum  24.6812   6.1145    0.0005   0.0001   0.00002 -0.00000     0.00 v+c   -0.00
 E_band         3.44094149 [Ry]
 -------------------------------------------------------------------------------
 TOT  25.4203   9.0200             0.0000           -0.00000
 E_band         4.88219707 [Ry]
 ===============================================================================
 <SCF>:   QEL    12.955787047153136     
 <SCF>:   QEL    21.894006182472737     
 <SCF>:   QEL    22.983932019592661     
 <SCF>:   QEL    24.059624378448568     
 <SCF>:   QEL    21.944835196291407     
 <SCF>:   QEL    23.034456978239465     
 <SCF>:   QEL    24.114502118091504     

          integrals in <CHRDNS> agree within   1.0E-10


     charge neutrality      0.000000000000 els.


 *******************************************************************************
                     setting up new potential in <SCFNEWPOT>
 *******************************************************************************

      IT  JTOP   Z    QEL       DQT       DVCT     IQ    DQQ       VMAD  
       1   721  13  12.95579  -0.04421  -0.00000    1  -0.01075   0.00753
       2   721  22  21.89401  -0.10599  -0.00000    1  -0.01075   0.00753
       3   721  23  22.98393  -0.01607   0.00000    1  -0.01075   0.00753
       4   721  24  24.05962   0.05962  -0.00000    1  -0.01075   0.00753
       5   721  22  21.94484  -0.05516  -0.00000    2   0.01075  -0.00753
       6   721  23  23.03446   0.03446  -0.00000    2   0.01075  -0.00753
       7   721  24  24.11450   0.11450  -0.00000    2   0.01075  -0.00753

     total energy       -3094.24295678

 *******************************************************************************
          shift of muffin-tin zero  VMTZ  -0.751096
 *******************************************************************************

     rms-error for type  1:  V =  2.2054D-07     B =  1.3188D-07
     rms-error for type  2:  V =  2.7989D-07     B =  1.6063D-07
     rms-error for type  3:  V =  1.4071D-07     B =  9.9205D-07
     rms-error for type  4:  V =  3.1496D-07     B =  9.6018D-07
     rms-error for type  5:  V =  1.7233D-07     B =  2.0218D-07
     rms-error for type  6:  V =  4.9451D-07     B =  7.2736D-08
     rms-error for type  7:  V =  4.1661D-07     B =  3.0021D-07
     iter. 166     average:  V =  4.9451D-07     B =  9.9205D-07

     execution time for last iteration        13.260 sec


 *******************************************************************************
                         no problems with  CPA-cycle !
 *******************************************************************************


 *******************************************************************************
 166 ERR 0.495E-06 0.992E-06 EF  0.70186 -0.00000 D  25.420 M   0.0000  -0.0000
     ETOT      -3094.24295678    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       2343.838 sec
                         WALL      2344.466 sec

 *******************************************************************************
 *******************************************************************************

          program stopped regularly via STOP_REGULAR

